CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16086 (5386)

Formula C₃₄H₅₈N₄O₂₄S₂

MW 970.96

InChIKey YKSIHFDRGQQOCJ-OBHYMBMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 64

Number_Rings 4

Number_Bonds 125

Rotat_Bonds 37

Unbranched_Chain 4

Chiral_Centers 20

ONatoms 28

HB_Donor 20

HB_Acceptor 20

OpenEye_HB_Donors 20

OpenEye_HB_Acceptors 24

Lipinski_HB_Donors 20

Lipinski_HB_Acceptors 28

Lipinski_Violations 3

XLogP3 0

XLogP -12.29

logP -10.805

PSA 527.6

MR 207.214

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1088.17444

PM7_Total_Energy_ev -13147.33353

PM7_Electronic_Energy_ev -186984.52379

PM7_Dipole_Debye 3.04112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.015

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 663.43

PM7_COSMO_Volue_cubic_ang 1081.17

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 9.015

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 3.167318822865739

OPENEYE_Name (2~{R})-2-acetamido-3-[[(2~{R})-2-acetamido-3-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]amino]-3-oxo-propyl]disulfanyl]-~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]propanamide

SMILES C(=O)(C)NC(C(=O)NC1C(C(C(OC1OC2C(C(C(C(C2O)O)O)O)O)CO)O)O)CSSCC(C(=O)NC3C(C(C(OC3OC4C(C(C(C(C4O)O)O)O)O)CO)O)O)NC(=O)C

Canonical_SMILES OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)[C@@H](NC(=O)C)CSSC[C@@H](C(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C

InChI 1/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/f/h35-38H

InChI_3D 1S/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,33+,34+/m0/s1

AuxInfo 1/1/N:27,28,29,30,31,32,1,2,33,34,23,24,5,6,21,22,7,8,9,10,11,12,13,14,15,16,17,18,19,20,3,4,25,26,37,38,35,36,59,60,39,40,57,58,45,46,47,48,49,50,51,52,53,54,55,56,41,42,43,44,61,62,63,64/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26,27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50,51,52)(53,54,55,56)(57,58)(59,60)(61,62)(63,64)/gE:(1,2)(3,4)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s7;s8;s21;s22;s5;s6;s1;s2;s23;s24;;;s3s31;s4s32;s3s5;s4s6;s1s33;s2s34;d1;d2;d3;d4;s23s25;s24s26;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s29;s30;s19s25;s20s26;s31;s32s63;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:.2123,-3.4727,0;-4.3648,-4.7603,0;-.5634,-1.2077,0;-3.5891,-7.0253,0;-.8675,.4975,0;-3.5402,-9.4357,0;;-4.4077,-8.9382,0;-6.0542,1.8934,0;1.6465,-10.8316,0;-5.1896,2.3959,0;-6.0571,.8933,0;.7819,-11.3341,0;1.6494,-9.8316,0;-4.3191,1.8933,0;-5.1866,.3907,0;-.0886,-10.8315,0;.7789,-9.329,0;-4.3131,.8882,0;-.0946,-9.8264,0;.8675,.4975,0;-5.2752,-9.4357,0;.8675,1.5027,0;-5.2752,-10.4409,0;-.8675,1.5027,0;-3.5402,-10.4409,0;1.1526,-3.8129,0;-5.3052,-4.4201,0;1.4725,3.1448,0;-5.8802,-12.083,0;-1.2438,-3.0884,0;-2.9087,-5.1446,0;-.9036,-2.148,0;-3.2489,-6.085,0;-1.2077,-.4429,0;-2.9448,-7.7901,0;.0367,-2.4882,0;-4.1893,-5.7448,0;-.5525,-4.1169,0;-3.6,-4.116,0;.421,-1.0321,0;-4.5736,-7.2009,0;0,2.0104,0;-4.4077,-10.9486,0;1.1236,-1.3417,0;-5.5313,-7.5966,0;-7.7779,1.5911,0;3.3702,-10.5294,0;-6.3171,3.7343,0;-6.6572,-.7506,0;1.9094,-12.6725,0;2.2495,-8.1877,0;-3.7238,3.5389,0;-4.5468,-.3778,0;-.6839,-12.4772,0;.1391,-8.5604,0;2.5912,.7997,0;-6.9989,-9.738,0;1.8182,4.0831,0;-6.2259,-13.0214,0;-2.5903,1.1954,0;-1.8174,-10.1337,0;-1.584,-4.0287,0;-2.5685,-4.2043,0;-1.36,.5838,0;-3.0477,-9.5221,0;-.321,-.3833,0;-4.0867,-8.5549,0;-6.2256,2.363,0;1.818,-11.3013,0;-4.8686,2.7792,0;-6.5493,.9811,0;.4609,-11.7175,0;2.1416,-9.9193,0;-3.8263,1.8084,0;-5.5087,.0083,0;-.5814,-10.7466,0;1.101,-8.9466,0;-4.143,.418,0;-.2647,-9.3562,0;1.0376,.0273,0;-5.4453,-8.9656,0;1.3597,1.4149,0;-5.7674,-10.3531,0;-1.0404,1.9719,0;-3.3673,-10.9101,0;.9825,-4.2831,0;1.3227,-3.3427,0;1.6228,-3.983,0;-5.1351,-3.9499,0;-5.4753,-4.8903,0;-5.7753,-4.25,0;1.0033,3.3177,0;1.9417,2.9719,0;-5.411,-12.2559,0;-6.3494,-11.9102,0;-1.714,-2.9183,0;-.7737,-3.2585,0;-3.3789,-4.9745,0;-2.4385,-5.3147,0;-1.3738,-1.9779,0;-2.7787,-6.2551,0;-1.6999,-.5306,0;-2.4526,-7.7023,0;.4191,-2.1661,0;-4.5717,-6.0669,0;1.6161,-1.2553,0;-6.0238,-7.6829,0;-8.0989,1.9745,0;3.6912,-10.9127,0;-6.147,4.2045,0;-7.1497,-.8369,0;1.7393,-13.1427,0;2.742,-8.1013,0;-3.2315,3.6267,0;-4.7196,-.847,0;-1.1762,-12.5649,0;.312,-8.0912,0;2.9122,.4164,0;-7.3199,-9.3546,0;1.4983,4.4674,0;-5.906,-13.4057,0;

Duplicates ChEBI16086

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16086.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16086.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16086.sdf

Formula	C₃₄H₅₈N₄O₂₄S₂
MW	970.96
InChIKey	YKSIHFDRGQQOCJ-OBHYMBMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	64
Number_Rings	4
Number_Bonds	125
Rotat_Bonds	37
Unbranched_Chain	4
Chiral_Centers	20
ONatoms	28
HB_Donor	20
HB_Acceptor	20
OpenEye_HB_Donors	20
OpenEye_HB_Acceptors	24
Lipinski_HB_Donors	20
Lipinski_HB_Acceptors	28
Lipinski_Violations	3
XLogP3	0
XLogP	-12.29
logP	-10.805
PSA	527.6
MR	207.214
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1088.17444
PM7_Total_Energy_ev	-13147.33353
PM7_Electronic_Energy_ev	-186984.52379
PM7_Dipole_Debye	3.04112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.015
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	663.43
PM7_COSMO_Volue_cubic_ang	1081.17
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	9.015
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	3.167318822865739
OPENEYE_Name	(2~{R})-2-acetamido-3-[[(2~{R})-2-acetamido-3-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]amino]-3-oxo-propyl]disulfanyl]-~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]propanamide
SMILES	C(=O)(C)NC(C(=O)NC1C(C(C(OC1OC2C(C(C(C(C2O)O)O)O)O)CO)O)O)CSSCC(C(=O)NC3C(C(C(OC3OC4C(C(C(C(C4O)O)O)O)O)CO)O)O)NC(=O)C
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)[C@@H](NC(=O)C)CSSC[C@@H](C(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C
InChI	1/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/f/h35-38H
InChI_3D	1S/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,33+,34+/m0/s1
AuxInfo	1/1/N:27,28,29,30,31,32,1,2,33,34,23,24,5,6,21,22,7,8,9,10,11,12,13,14,15,16,17,18,19,20,3,4,25,26,37,38,35,36,59,60,39,40,57,58,45,46,47,48,49,50,51,52,53,54,55,56,41,42,43,44,61,62,63,64/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26,27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50,51,52)(53,54,55,56)(57,58)(59,60)(61,62)(63,64)/gE:(1,2)(3,4)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s7;s8;s21;s22;s5;s6;s1;s2;s23;s24;;;s3s31;s4s32;s3s5;s4s6;s1s33;s2s34;d1;d2;d3;d4;s23s25;s24s26;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s29;s30;s19s25;s20s26;s31;s32s63;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:.2123,-3.4727,0;-4.3648,-4.7603,0;-.5634,-1.2077,0;-3.5891,-7.0253,0;-.8675,.4975,0;-3.5402,-9.4357,0;;-4.4077,-8.9382,0;-6.0542,1.8934,0;1.6465,-10.8316,0;-5.1896,2.3959,0;-6.0571,.8933,0;.7819,-11.3341,0;1.6494,-9.8316,0;-4.3191,1.8933,0;-5.1866,.3907,0;-.0886,-10.8315,0;.7789,-9.329,0;-4.3131,.8882,0;-.0946,-9.8264,0;.8675,.4975,0;-5.2752,-9.4357,0;.8675,1.5027,0;-5.2752,-10.4409,0;-.8675,1.5027,0;-3.5402,-10.4409,0;1.1526,-3.8129,0;-5.3052,-4.4201,0;1.4725,3.1448,0;-5.8802,-12.083,0;-1.2438,-3.0884,0;-2.9087,-5.1446,0;-.9036,-2.148,0;-3.2489,-6.085,0;-1.2077,-.4429,0;-2.9448,-7.7901,0;.0367,-2.4882,0;-4.1893,-5.7448,0;-.5525,-4.1169,0;-3.6,-4.116,0;.421,-1.0321,0;-4.5736,-7.2009,0;0,2.0104,0;-4.4077,-10.9486,0;1.1236,-1.3417,0;-5.5313,-7.5966,0;-7.7779,1.5911,0;3.3702,-10.5294,0;-6.3171,3.7343,0;-6.6572,-.7506,0;1.9094,-12.6725,0;2.2495,-8.1877,0;-3.7238,3.5389,0;-4.5468,-.3778,0;-.6839,-12.4772,0;.1391,-8.5604,0;2.5912,.7997,0;-6.9989,-9.738,0;1.8182,4.0831,0;-6.2259,-13.0214,0;-2.5903,1.1954,0;-1.8174,-10.1337,0;-1.584,-4.0287,0;-2.5685,-4.2043,0;-1.36,.5838,0;-3.0477,-9.5221,0;-.321,-.3833,0;-4.0867,-8.5549,0;-6.2256,2.363,0;1.818,-11.3013,0;-4.8686,2.7792,0;-6.5493,.9811,0;.4609,-11.7175,0;2.1416,-9.9193,0;-3.8263,1.8084,0;-5.5087,.0083,0;-.5814,-10.7466,0;1.101,-8.9466,0;-4.143,.418,0;-.2647,-9.3562,0;1.0376,.0273,0;-5.4453,-8.9656,0;1.3597,1.4149,0;-5.7674,-10.3531,0;-1.0404,1.9719,0;-3.3673,-10.9101,0;.9825,-4.2831,0;1.3227,-3.3427,0;1.6228,-3.983,0;-5.1351,-3.9499,0;-5.4753,-4.8903,0;-5.7753,-4.25,0;1.0033,3.3177,0;1.9417,2.9719,0;-5.411,-12.2559,0;-6.3494,-11.9102,0;-1.714,-2.9183,0;-.7737,-3.2585,0;-3.3789,-4.9745,0;-2.4385,-5.3147,0;-1.3738,-1.9779,0;-2.7787,-6.2551,0;-1.6999,-.5306,0;-2.4526,-7.7023,0;.4191,-2.1661,0;-4.5717,-6.0669,0;1.6161,-1.2553,0;-6.0238,-7.6829,0;-8.0989,1.9745,0;3.6912,-10.9127,0;-6.147,4.2045,0;-7.1497,-.8369,0;1.7393,-13.1427,0;2.742,-8.1013,0;-3.2315,3.6267,0;-4.7196,-.847,0;-1.1762,-12.5649,0;.312,-8.0912,0;2.9122,.4164,0;-7.3199,-9.3546,0;1.4983,4.4674,0;-5.906,-13.4057,0;
Duplicates	ChEBI16086
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16086.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16086.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16086.sdf