CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28514_s0_p0 (8256)

Formula C₃₄H₅₆N₆O₂₀

MW 868.84

InChIKey YYHVEOZOKOAOKS-CRKGOYMTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 60

Number_Rings 2

Number_Bonds 117

Rotat_Bonds 36

Unbranched_Chain 3

Chiral_Centers 15

ONatoms 26

HB_Donor 14

HB_Acceptor 16

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -10.46

logP -4.0361

PSA 421.49

MR 194.504

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -926.18008

PM7_Total_Energy_ev -11958.80237

PM7_Electronic_Energy_ev -162929.88985

PM7_Dipole_Debye 8.62959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev 0.242

PM7_COSMO_Area_square_ang 635.29

PM7_COSMO_Volue_cubic_ang 993.3

PM7_Electron_Affinity_ev -0.242

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 9.656

PM7_Global_Hardness_ev 4.828

PM7_Global_Softness_ev 0.2071251035625518

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -1.207

PM7_Electrophilicity_ev 2.1780650372825185

OPENEYE_Name (2~{S},6~{R})-2-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxy-butanoyl]amino]-6-amino-heptanedioic acid

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCCC(C(=O)O)N)C)C)CO)O)O

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

InChI 1/C34H56N6O20/c1-12(28(48)40-18(32(54)55)8-9-21(45)39-17(31(52)53)7-5-6-16(35)30(50)51)36-29(49)13(2)57-27-23(38-15(4)44)33(56)58-20(11-42)26(27)60-34-22(37-14(3)43)25(47)24(46)19(10-41)59-34/h12-13,16-20,22-27,33-34,41-42,46-47,56H,5-11,35H2,1-4H3,(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,50,51)(H,52,53)(H,54,55)/f/h36-40,50,52,54H

InChI_3D 1S/C34H56N6O20/c1-12(28(48)40-18(32(54)55)8-9-21(45)39-17(31(52)53)7-5-6-16(35)30(50)51)36-29(49)13(2)57-27-23(38-15(4)44)33(56)58-20(11-42)26(27)60-34-22(37-14(3)43)25(47)24(46)19(10-41)59-34/h12-13,16-20,22-27,33-34,41-42,46-47,56H,5-11,35H2,1-4H3,(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,50,51)(H,52,53)(H,54,55)/t12-,13+,16+,17-,18+,19+,20+,22+,23+,24+,25+,26+,27+,33-,34-/m0/s1

AuxInfo 1/1/N:21,22,19,20,27,28,29,26,23,24,25,30,31,1,2,33,34,32,15,16,3,9,10,13,11,14,12,4,5,7,8,6,17,18,35,38,36,37,39,40,57,58,41,42,43,55,54,44,45,47,52,48,53,46,51,56,60,50,49,59/E:(50,51)(52,53)(54,55)/F:21,22,19,20,27,28,29,26,23,24,25,30,31,1,2,33,34,32,15,16,3,9,10,13,11,14,12,4,5,7,8,6,17,18,35,38,36,37,39,40,57,58,41,42,43,55,54,44,45,52,47,53,48,51,46,56,60,50,49,59/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s11;s12;s13;s14;s10;s9;s1;s2;;;s3;s15;s16;s23;;s27;s27;s4s21;s5s22;s6s26;s7s28;s8s29;s33;s1s9;s2s10;s5s30;s3s34;s4s32;d1;d2;d3;d4;d5;d6;d7;d8;s15s18;s16s17;s6;s7;s8;s11;s13;s17;s24;s25;s14s18;s12s31;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s35;s36;s37;s38;s39;s40;s51;s52;s53;s54;s55;s56;s57;s58;/rC:-.8186,-1.9129,0;-7.6226,-.9427,0;-2.0723,-6.4039,0;-6.0093,-4.0588,0;-4.6554,-1.7857,0;-5.2335,-6.3238,0;1.8648,-8.7491,0;-1.2965,-8.6689,0;-.8675,.4975,0;-6.0481,.8831,0;;-5.1792,.3881,0;.8675,.4975,0;-4.3131,.8882,0;.8675,1.5027,0;-4.3161,1.8933,0;-6.0511,1.8883,0;-.8675,1.5027,0;-1.1588,-2.8533,0;-7.96,-1.8841,0;-5.8888,-2.6497,0;-3.1258,-.4972,0;-3.0127,-6.0638,0;1.4725,3.1448,0;-3.7159,3.5372,0;-3.953,-5.7236,0;.3242,-7.1284,0;1.2646,-7.4686,0;-.6162,-6.7882,0;-5.2445,-3.4145,0;-3.8906,-1.1414,0;-4.8934,-5.3834,0;2.2049,-7.8087,0;-.9563,-7.7286,0;3.1453,-8.1489,0;-1.4629,-1.1481,0;-6.6386,-.7643,0;-4.4798,-2.7702,0;-1.8967,-7.3884,0;-5.8337,-5.0433,0;.1659,-1.7374,0;-8.2691,-.1798,0;-1.3075,-5.7596,0;-6.9497,-3.7186,0;-5.5957,-1.4456,0;-4.5893,-7.0886,0;2.509,-9.5139,0;-2.281,-8.8445,0;0,2.0104,0;-5.1851,2.3985,0;-6.218,-6.4994,0;.8803,-8.9247,0;-.6522,-9.4337,0;1.1236,-1.3417,0;2.5912,.7997,0;-7.773,1.5759,0;1.8182,4.0831,0;-3.3729,4.4766,0;-2.5903,1.1954,0;-4.5349,-.3767,0;-1.36,.5838,0;-6.5409,.968,0;-.321,-.3833,0;-5.4991,.0038,0;1.0376,.0273,0;-4.1416,.4185,0;1.3597,1.4149,0;-3.8236,1.807,0;-6.2253,2.3569,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-8.4307,-1.7154,0;-7.4894,-2.0528,0;-8.1287,-2.3548,0;-5.5065,-2.3276,0;-6.2712,-2.9719,0;-6.211,-2.2673,0;-2.8036,-.8795,0;-3.4479,-.1148,0;-2.7434,-.175,0;-2.8426,-5.5936,0;-3.1827,-6.534,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.1856,3.7087,0;-3.2462,3.3657,0;-3.7829,-5.2534,0;-4.1231,-6.1938,0;.1541,-7.5986,0;.4943,-6.6582,0;1.0945,-7.9387,0;1.4346,-6.9984,0;-1.0863,-6.6181,0;-.4461,-6.318,0;-4.9224,-3.7969,0;-3.5684,-1.5238,0;-4.7233,-4.9132,0;2.375,-7.3385,0;-.4862,-7.8987,0;3.2331,-8.6411,0;3.5277,-7.8267,0;-1.9551,-1.2359,0;-6.3154,-1.1457,0;-4.0096,-2.9403,0;-2.2791,-7.7106,0;-6.2161,-5.3654,0;-6.3881,-6.9696,0;.7102,-9.3949,0;-.8223,-9.9039,0;1.6161,-1.2553,0;2.9122,.4164,0;-8.0962,1.9574,0;1.4983,4.4674,0;-3.6939,4.8599,0;

Duplicates ChEBI28514_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28514_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28514_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28514_s0_p0.sdf

Formula	C₃₄H₅₆N₆O₂₀
MW	868.84
InChIKey	YYHVEOZOKOAOKS-CRKGOYMTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	60
Number_Rings	2
Number_Bonds	117
Rotat_Bonds	36
Unbranched_Chain	3
Chiral_Centers	15
ONatoms	26
HB_Donor	14
HB_Acceptor	16
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-10.46
logP	-4.0361
PSA	421.49
MR	194.504
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-926.18008
PM7_Total_Energy_ev	-11958.80237
PM7_Electronic_Energy_ev	-162929.88985
PM7_Dipole_Debye	8.62959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	0.242
PM7_COSMO_Area_square_ang	635.29
PM7_COSMO_Volue_cubic_ang	993.3
PM7_Electron_Affinity_ev	-0.242
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	9.656
PM7_Global_Hardness_ev	4.828
PM7_Global_Softness_ev	0.2071251035625518
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-1.207
PM7_Electrophilicity_ev	2.1780650372825185
OPENEYE_Name	(2~{S},6~{R})-2-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxy-butanoyl]amino]-6-amino-heptanedioic acid
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCCC(C(=O)O)N)C)C)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC[C@H](C(=O)O)N)C)C)NC(=O)C
InChI	1/C34H56N6O20/c1-12(28(48)40-18(32(54)55)8-9-21(45)39-17(31(52)53)7-5-6-16(35)30(50)51)36-29(49)13(2)57-27-23(38-15(4)44)33(56)58-20(11-42)26(27)60-34-22(37-14(3)43)25(47)24(46)19(10-41)59-34/h12-13,16-20,22-27,33-34,41-42,46-47,56H,5-11,35H2,1-4H3,(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,50,51)(H,52,53)(H,54,55)/f/h36-40,50,52,54H
InChI_3D	1S/C34H56N6O20/c1-12(28(48)40-18(32(54)55)8-9-21(45)39-17(31(52)53)7-5-6-16(35)30(50)51)36-29(49)13(2)57-27-23(38-15(4)44)33(56)58-20(11-42)26(27)60-34-22(37-14(3)43)25(47)24(46)19(10-41)59-34/h12-13,16-20,22-27,33-34,41-42,46-47,56H,5-11,35H2,1-4H3,(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,50,51)(H,52,53)(H,54,55)/t12-,13+,16+,17-,18+,19+,20+,22+,23+,24+,25+,26+,27+,33-,34-/m0/s1
AuxInfo	1/1/N:21,22,19,20,27,28,29,26,23,24,25,30,31,1,2,33,34,32,15,16,3,9,10,13,11,14,12,4,5,7,8,6,17,18,35,38,36,37,39,40,57,58,41,42,43,55,54,44,45,47,52,48,53,46,51,56,60,50,49,59/E:(50,51)(52,53)(54,55)/F:21,22,19,20,27,28,29,26,23,24,25,30,31,1,2,33,34,32,15,16,3,9,10,13,11,14,12,4,5,7,8,6,17,18,35,38,36,37,39,40,57,58,41,42,43,55,54,44,45,52,47,53,48,51,46,56,60,50,49,59/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s11;s12;s13;s14;s10;s9;s1;s2;;;s3;s15;s16;s23;;s27;s27;s4s21;s5s22;s6s26;s7s28;s8s29;s33;s1s9;s2s10;s5s30;s3s34;s4s32;d1;d2;d3;d4;d5;d6;d7;d8;s15s18;s16s17;s6;s7;s8;s11;s13;s17;s24;s25;s14s18;s12s31;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s35;s36;s37;s38;s39;s40;s51;s52;s53;s54;s55;s56;s57;s58;/rC:-.8186,-1.9129,0;-7.6226,-.9427,0;-2.0723,-6.4039,0;-6.0093,-4.0588,0;-4.6554,-1.7857,0;-5.2335,-6.3238,0;1.8648,-8.7491,0;-1.2965,-8.6689,0;-.8675,.4975,0;-6.0481,.8831,0;;-5.1792,.3881,0;.8675,.4975,0;-4.3131,.8882,0;.8675,1.5027,0;-4.3161,1.8933,0;-6.0511,1.8883,0;-.8675,1.5027,0;-1.1588,-2.8533,0;-7.96,-1.8841,0;-5.8888,-2.6497,0;-3.1258,-.4972,0;-3.0127,-6.0638,0;1.4725,3.1448,0;-3.7159,3.5372,0;-3.953,-5.7236,0;.3242,-7.1284,0;1.2646,-7.4686,0;-.6162,-6.7882,0;-5.2445,-3.4145,0;-3.8906,-1.1414,0;-4.8934,-5.3834,0;2.2049,-7.8087,0;-.9563,-7.7286,0;3.1453,-8.1489,0;-1.4629,-1.1481,0;-6.6386,-.7643,0;-4.4798,-2.7702,0;-1.8967,-7.3884,0;-5.8337,-5.0433,0;.1659,-1.7374,0;-8.2691,-.1798,0;-1.3075,-5.7596,0;-6.9497,-3.7186,0;-5.5957,-1.4456,0;-4.5893,-7.0886,0;2.509,-9.5139,0;-2.281,-8.8445,0;0,2.0104,0;-5.1851,2.3985,0;-6.218,-6.4994,0;.8803,-8.9247,0;-.6522,-9.4337,0;1.1236,-1.3417,0;2.5912,.7997,0;-7.773,1.5759,0;1.8182,4.0831,0;-3.3729,4.4766,0;-2.5903,1.1954,0;-4.5349,-.3767,0;-1.36,.5838,0;-6.5409,.968,0;-.321,-.3833,0;-5.4991,.0038,0;1.0376,.0273,0;-4.1416,.4185,0;1.3597,1.4149,0;-3.8236,1.807,0;-6.2253,2.3569,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-8.4307,-1.7154,0;-7.4894,-2.0528,0;-8.1287,-2.3548,0;-5.5065,-2.3276,0;-6.2712,-2.9719,0;-6.211,-2.2673,0;-2.8036,-.8795,0;-3.4479,-.1148,0;-2.7434,-.175,0;-2.8426,-5.5936,0;-3.1827,-6.534,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.1856,3.7087,0;-3.2462,3.3657,0;-3.7829,-5.2534,0;-4.1231,-6.1938,0;.1541,-7.5986,0;.4943,-6.6582,0;1.0945,-7.9387,0;1.4346,-6.9984,0;-1.0863,-6.6181,0;-.4461,-6.318,0;-4.9224,-3.7969,0;-3.5684,-1.5238,0;-4.7233,-4.9132,0;2.375,-7.3385,0;-.4862,-7.8987,0;3.2331,-8.6411,0;3.5277,-7.8267,0;-1.9551,-1.2359,0;-6.3154,-1.1457,0;-4.0096,-2.9403,0;-2.2791,-7.7106,0;-6.2161,-5.3654,0;-6.3881,-6.9696,0;.7102,-9.3949,0;-.8223,-9.9039,0;1.6161,-1.2553,0;2.9122,.4164,0;-8.0962,1.9574,0;1.4983,4.4674,0;-3.6939,4.8599,0;
Duplicates	ChEBI28514_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28514_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28514_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28514_s0_p0.sdf