CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195210 (108384)

Formula C₃₄H₅₂N₆O₁₉

MW 848.81

InChIKey DOEJFZOCNOYIFL-HBIJVLIINA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 114

Number_Heavy_Atoms 59

Number_Rings 3

Number_Bonds 116

Rotat_Bonds 33

Unbranched_Chain 3

Chiral_Centers 15

ONatoms 25

HB_Donor 12

HB_Acceptor 14

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -7.16

logP -4.4076

PSA 391.88

MR 192.409

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -919.91314

PM7_Total_Energy_ev -11612.20566

PM7_Electronic_Energy_ev -150326.98586

PM7_Dipole_Debye 29.35509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.214

PM7_LUMO_Energy_ev 4.311

PM7_COSMO_Area_square_ang 661.73

PM7_COSMO_Volue_cubic_ang 953.42

PM7_Electron_Affinity_ev -4.311

PM7_Ionization_Energy_ev 4.214

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev 0.0485

PM7_Electronigativity_ev -0.0485

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 0.0002759237536656891

OPENEYE_Name (2~{S},6~{R})-2-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[[(1~{R},2~{S},3~{R},4~{R},5~{R})-4-acetamido-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxylato-butanoyl]amino]-6-azaniumyl-heptanedioate

SMILES C(=O)(C)NC1C(C(C2COC1O2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCCC(C(=O)[O-])[NH3+])C)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O[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)[NH3+])C)C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C

InChI 1/C34H54N6O19/c1-12(28(47)40-18(32(53)54)8-9-21(44)39-17(31(51)52)7-5-6-16(35)30(49)50)36-29(48)13(2)56-27-23(38-15(4)43)33-55-11-20(58-33)26(27)59-34-22(37-14(3)42)25(46)24(45)19(10-41)57-34/h12-13,16-20,22-27,33-34,41,45-46H,5-11,35H2,1-4H3,(H,36,48)(H,37,42)(H,38,43)(H,39,44)(H,40,47)(H,49,50)(H,51,52)(H,53,54)/p-2/fC34H52N6O19/h35-40H/q-2

InChI_3D 1S/C34H54N6O19/c1-12(28(47)40-18(32(53)54)8-9-21(44)39-17(31(51)52)7-5-6-16(35)30(49)50)36-29(48)13(2)56-27-23(38-15(4)43)33-55-11-20(58-33)26(27)59-34-22(37-14(3)42)25(46)24(45)19(10-41)57-34/h12-13,16-20,22-27,33-34,41,45-46H,5-11,35H2,1-4H3,(H,36,48)(H,37,42)(H,38,43)(H,39,44)(H,40,47)(H,49,50)(H,51,52)(H,53,54)/p+1/t12-,13+,16+,17-,18+,19+,20+,22+,23+,24+,25+,26+,27+,33+,34-/m0/s1

AuxInfo 1/1/N:22,23,21,20,27,29,28,26,24,25,9,30,31,2,1,34,33,32,17,12,3,11,10,16,14,15,13,4,5,8,7,6,18,19,40,37,36,35,38,39,57,45,44,46,56,55,47,48,43,51,42,50,41,49,52,59,54,53,58/E:(49,50)(51,52)(53,54)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-O-O-OOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s9;s10;s11;s12s13;s14;s16;s10;s11;s1;s2;;;s3;s17;s24;;s27;s27;s4s22;s5s23;s6s26;s7s28;s8s29;s1s10;s2s11;s5s30;s3s33;s4s32;s34;s6;s7;s8;d1;d2;d3;d4;d5;d6;d7;d8;s9s18;s12s18;s17s19;s14;s16;s25;s15s19;s13s31;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s40;s55;s56;s57;/rC:.6133,-2.1928,0;-4.3298,3.1934,0;9.153,3.2642,0;5.145,1.0425,0;2.7513,.9965,0;7.4926,.5728,0;11.5006,2.7946,0;13.161,5.4859,0;-2.4504,.51,0;-.5,-.866,0;-2.0488,3.9742,0;-1.5056,.8716,0;;-2.8137,4.6184,0;-.5,.8716,0;-2.6439,5.604,0;-1.6997,5.9487,0;-1.5056,-.866,0;-1.1046,4.319,0;-.1527,-2.8356,0;-5.0964,2.5513,0;3.6105,-.2403,0;1.4685,2.531,0;8.3858,2.6228,0;-.3647,7.0803,0;7.6185,1.9814,0;10.9851,4.9704,0;10.2179,4.329,0;11.7524,5.6118,0;4.3778,.4011,0;2.1099,1.7638,0;6.8513,1.3401,0;10.8593,3.5618,0;12.5196,6.2531,0;.4397,-1.208,0;-3.3904,2.8505,0;3.7364,1.1683,0;10.092,2.9204,0;6.084,.6987,0;13.2869,6.8945,0;7.1489,-.3662,0;12.4858,2.9664,0;14.1461,5.6577,0;1.553,-2.5349,0;-4.5025,4.1783,0;8.9812,4.2493,0;4.9732,2.0276,0;2.4075,.0575,0;8.4778,.7447,0;11.1569,1.8555,0;12.8172,4.5468,0;-2.4554,-.4956,0;-.9053,-.0567,0;-.9252,5.308,0;-4.4593,5.2137,0;-2.9513,7.3268,0;.3981,7.7269,0;-.8023,2.5953,0;1.3427,1.1224,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5868,-1.3584,0;-1.7988,3.5412,0;-1.5965,1.3633,0;.3827,-.3218,0;-3.0636,4.1854,0;-.0298,1.0417,0;-3.1439,5.6025,0;-1.951,6.381,0;-1.598,-1.3574,0;-.6046,4.3175,0;-.4741,-2.4526,0;.1687,-3.2186,0;-.5357,-3.157,0;-5.4174,2.9346,0;-4.7753,2.168,0;-5.4797,2.2302,0;3.2898,.1434,0;3.9312,-.6239,0;3.2269,-.5609,0;1.0849,2.2103,0;1.8521,2.8517,0;1.1478,2.9146,0;8.0651,3.0064,0;8.7064,2.2392,0;-.0414,6.6989,0;-.688,7.4617,0;7.2978,2.3651,0;7.9392,1.5978,0;10.6645,5.354,0;11.3058,4.5868,0;9.8343,4.0083,0;9.8972,4.7126,0;11.4317,5.9954,0;12.0731,5.2281,0;4.6984,.0175,0;2.4935,2.0844,0;6.5306,1.7237,0;11.2429,3.8825,0;12.1989,6.6367,0;.8227,-.8866,0;-3.304,2.358,0;3.9083,1.6379,0;10.178,2.4279,0;6.17,.2062,0;12.9662,7.2781,0;13.6075,6.5109,0;13.6705,7.2152,0;-4.5472,5.7059,0;-3.4214,7.4968,0;.8688,7.5582,0;

Duplicates ChEBI195210

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195210.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195210.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195210.sdf

Formula	C₃₄H₅₂N₆O₁₉
MW	848.81
InChIKey	DOEJFZOCNOYIFL-HBIJVLIINA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	114
Number_Heavy_Atoms	59
Number_Rings	3
Number_Bonds	116
Rotat_Bonds	33
Unbranched_Chain	3
Chiral_Centers	15
ONatoms	25
HB_Donor	12
HB_Acceptor	14
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-7.16
logP	-4.4076
PSA	391.88
MR	192.409
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-919.91314
PM7_Total_Energy_ev	-11612.20566
PM7_Electronic_Energy_ev	-150326.98586
PM7_Dipole_Debye	29.35509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.214
PM7_LUMO_Energy_ev	4.311
PM7_COSMO_Area_square_ang	661.73
PM7_COSMO_Volue_cubic_ang	953.42
PM7_Electron_Affinity_ev	-4.311
PM7_Ionization_Energy_ev	4.214
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	0.0485
PM7_Electronigativity_ev	-0.0485
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	0.0002759237536656891
OPENEYE_Name	(2~{S},6~{R})-2-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[[(1~{R},2~{S},3~{R},4~{R},5~{R})-4-acetamido-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxylato-butanoyl]amino]-6-azaniumyl-heptanedioate
SMILES	C(=O)(C)NC1C(C(C2COC1O2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCCC(C(=O)[O-])[NH3+])C)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O[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)[NH3+])C)C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI	1/C34H54N6O19/c1-12(28(47)40-18(32(53)54)8-9-21(44)39-17(31(51)52)7-5-6-16(35)30(49)50)36-29(48)13(2)56-27-23(38-15(4)43)33-55-11-20(58-33)26(27)59-34-22(37-14(3)42)25(46)24(45)19(10-41)57-34/h12-13,16-20,22-27,33-34,41,45-46H,5-11,35H2,1-4H3,(H,36,48)(H,37,42)(H,38,43)(H,39,44)(H,40,47)(H,49,50)(H,51,52)(H,53,54)/p-2/fC34H52N6O19/h35-40H/q-2
InChI_3D	1S/C34H54N6O19/c1-12(28(47)40-18(32(53)54)8-9-21(44)39-17(31(51)52)7-5-6-16(35)30(49)50)36-29(48)13(2)56-27-23(38-15(4)43)33-55-11-20(58-33)26(27)59-34-22(37-14(3)42)25(46)24(45)19(10-41)57-34/h12-13,16-20,22-27,33-34,41,45-46H,5-11,35H2,1-4H3,(H,36,48)(H,37,42)(H,38,43)(H,39,44)(H,40,47)(H,49,50)(H,51,52)(H,53,54)/p+1/t12-,13+,16+,17-,18+,19+,20+,22+,23+,24+,25+,26+,27+,33+,34-/m0/s1
AuxInfo	1/1/N:22,23,21,20,27,29,28,26,24,25,9,30,31,2,1,34,33,32,17,12,3,11,10,16,14,15,13,4,5,8,7,6,18,19,40,37,36,35,38,39,57,45,44,46,56,55,47,48,43,51,42,50,41,49,52,59,54,53,58/E:(49,50)(51,52)(53,54)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-O-O-OOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s9;s10;s11;s12s13;s14;s16;s10;s11;s1;s2;;;s3;s17;s24;;s27;s27;s4s22;s5s23;s6s26;s7s28;s8s29;s1s10;s2s11;s5s30;s3s33;s4s32;s34;s6;s7;s8;d1;d2;d3;d4;d5;d6;d7;d8;s9s18;s12s18;s17s19;s14;s16;s25;s15s19;s13s31;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s40;s55;s56;s57;/rC:.6133,-2.1928,0;-4.3298,3.1934,0;9.153,3.2642,0;5.145,1.0425,0;2.7513,.9965,0;7.4926,.5728,0;11.5006,2.7946,0;13.161,5.4859,0;-2.4504,.51,0;-.5,-.866,0;-2.0488,3.9742,0;-1.5056,.8716,0;;-2.8137,4.6184,0;-.5,.8716,0;-2.6439,5.604,0;-1.6997,5.9487,0;-1.5056,-.866,0;-1.1046,4.319,0;-.1527,-2.8356,0;-5.0964,2.5513,0;3.6105,-.2403,0;1.4685,2.531,0;8.3858,2.6228,0;-.3647,7.0803,0;7.6185,1.9814,0;10.9851,4.9704,0;10.2179,4.329,0;11.7524,5.6118,0;4.3778,.4011,0;2.1099,1.7638,0;6.8513,1.3401,0;10.8593,3.5618,0;12.5196,6.2531,0;.4397,-1.208,0;-3.3904,2.8505,0;3.7364,1.1683,0;10.092,2.9204,0;6.084,.6987,0;13.2869,6.8945,0;7.1489,-.3662,0;12.4858,2.9664,0;14.1461,5.6577,0;1.553,-2.5349,0;-4.5025,4.1783,0;8.9812,4.2493,0;4.9732,2.0276,0;2.4075,.0575,0;8.4778,.7447,0;11.1569,1.8555,0;12.8172,4.5468,0;-2.4554,-.4956,0;-.9053,-.0567,0;-.9252,5.308,0;-4.4593,5.2137,0;-2.9513,7.3268,0;.3981,7.7269,0;-.8023,2.5953,0;1.3427,1.1224,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5868,-1.3584,0;-1.7988,3.5412,0;-1.5965,1.3633,0;.3827,-.3218,0;-3.0636,4.1854,0;-.0298,1.0417,0;-3.1439,5.6025,0;-1.951,6.381,0;-1.598,-1.3574,0;-.6046,4.3175,0;-.4741,-2.4526,0;.1687,-3.2186,0;-.5357,-3.157,0;-5.4174,2.9346,0;-4.7753,2.168,0;-5.4797,2.2302,0;3.2898,.1434,0;3.9312,-.6239,0;3.2269,-.5609,0;1.0849,2.2103,0;1.8521,2.8517,0;1.1478,2.9146,0;8.0651,3.0064,0;8.7064,2.2392,0;-.0414,6.6989,0;-.688,7.4617,0;7.2978,2.3651,0;7.9392,1.5978,0;10.6645,5.354,0;11.3058,4.5868,0;9.8343,4.0083,0;9.8972,4.7126,0;11.4317,5.9954,0;12.0731,5.2281,0;4.6984,.0175,0;2.4935,2.0844,0;6.5306,1.7237,0;11.2429,3.8825,0;12.1989,6.6367,0;.8227,-.8866,0;-3.304,2.358,0;3.9083,1.6379,0;10.178,2.4279,0;6.17,.2062,0;12.9662,7.2781,0;13.6075,6.5109,0;13.6705,7.2152,0;-4.5472,5.7059,0;-3.4214,7.4968,0;.8688,7.5582,0;
Duplicates	ChEBI195210
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195210.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195210.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195210.sdf