CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08855_p0 (8490)

Formula C₃₀H₄₇N₃O₉S

MW 625.78

InChIKey GWNVDXQDILPJIG-CXLDROCWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 89

Rotat_Bonds 31

Unbranched_Chain 14

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.43

logP 4.259

PSA 241.65

MR 167.207

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.29573

PM7_Total_Energy_ev -7713.84548

PM7_Electronic_Energy_ev -81672.52612

PM7_Dipole_Debye 4.76174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 592.15

PM7_COSMO_Volue_cubic_ang 813.04

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 2.4906377525874817

OPENEYE_Name (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-[[(4~{S})-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-5-hydroxy-icosa-7,9,11,14-tetraenoic acid

SMILES C(=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI 1/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/f/h32-33,36,38,41H

InChI_3D 1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1

AuxInfo 1/1/N:14,20,24,21,16,8,7,15,5,3,1,2,4,23,25,6,18,22,17,19,26,29,28,30,27,9,11,12,10,13,31,32,33,42,34,36,39,37,40,35,38,41,43/E:(36,37)(38,39)(41,42)/F:14,20,24,21,16,8,7,15,5,3,1,2,4,23,25,6,18,22,17,19,26,29,28,30,27,9,11,12,10,13,31,32,33,42,34,39,36,40,37,35,41,38,43/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;;;;;s5s7;s8;s9;s11;s12;s14;s16;s17;s18;s20s21;s23;;s6;s10s26;s13s22;s25s27;s29;s10s19;s9s28;d9;d10;d11;d12;d13;s11;s12;s13;s30;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s33;s39;s40;s41;s42;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,-1.7321,0;-1,3.4641,0;-.5,4.3301,0;4.9641,.4019,0;4.5981,-1.9641,0;4,-6.9282,0;6.5981,-3.6962,0;7.0622,2.7679,0;4.5,4.3301,0;-.5,2.5981,0;.5,4.3301,0;5.8301,.9019,0;3.5,-6.0622,0;6.0981,-2.8301,0;3.5,4.3301,0;1.5,4.3301,0;6.6962,1.4019,0;3,-5.1962,0;2.5,4.3301,0;2.5,-4.3301,0;3.2321,-1.5981,0;1.5,-2.5981,0;4.0981,-1.0981,0;7.5622,1.9019,0;2,-3.4641,0;8.4282,2.4019,0;5.5981,-1.9641,0;4.9641,-.5981,0;4.0981,.9019,0;4.0981,-2.8301,0;3.5,-7.7942,0;6.0981,-4.5622,0;7.5622,3.634,0;5,-6.9282,0;7.5981,-3.6962,0;6.0622,2.7679,0;1.134,-3.9641,0;2.366,-2.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.5,1.7321,0;1.25,-1.299,0;-1.5,3.4641,0;-.75,4.7631,0;4.5,3.8301,0;4.5,4.8301,0;5,4.3301,0;-.933,2.3481,0;-.067,2.8481,0;.5,3.8301,0;.5,4.8301,0;5.5801,1.3349,0;6.0801,.4689,0;3.067,-6.3122,0;3.933,-5.8122,0;5.6651,-3.0801,0;6.5311,-2.5801,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;6.4462,1.8349,0;6.9462,.9689,0;2.567,-5.4462,0;3.433,-4.9462,0;2.5,4.8301,0;2.5,3.8301,0;2.067,-4.5801,0;2.933,-4.0801,0;3.4821,-2.0311,0;2.9821,-1.1651,0;1.067,-2.8481,0;3.8481,-.6651,0;7.8122,1.4689,0;2.433,-3.2141,0;8.4282,2.9019,0;8.8612,2.1519,0;5.8481,-1.5311,0;5.3971,-.8481,0;5.25,-7.3612,0;7.8481,-4.1292,0;5.8122,3.201,0;1.134,-4.4641,0;

Duplicates DB08855_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08855_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08855_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08855_p0.sdf

Formula	C₃₀H₄₇N₃O₉S
MW	625.78
InChIKey	GWNVDXQDILPJIG-CXLDROCWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	89
Rotat_Bonds	31
Unbranched_Chain	14
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.43
logP	4.259
PSA	241.65
MR	167.207
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.29573
PM7_Total_Energy_ev	-7713.84548
PM7_Electronic_Energy_ev	-81672.52612
PM7_Dipole_Debye	4.76174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	592.15
PM7_COSMO_Volue_cubic_ang	813.04
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	2.4906377525874817
OPENEYE_Name	(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-[[(4~{S})-4-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-5-hydroxy-icosa-7,9,11,14-tetraenoic acid
SMILES	C(=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/f/h32-33,36,38,41H
InChI_3D	1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1
AuxInfo	1/1/N:14,20,24,21,16,8,7,15,5,3,1,2,4,23,25,6,18,22,17,19,26,29,28,30,27,9,11,12,10,13,31,32,33,42,34,36,39,37,40,35,38,41,43/E:(36,37)(38,39)(41,42)/F:14,20,24,21,16,8,7,15,5,3,1,2,4,23,25,6,18,22,17,19,26,29,28,30,27,9,11,12,10,13,31,32,33,42,34,39,36,40,37,35,41,38,43/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;;;;;s5s7;s8;s9;s11;s12;s14;s16;s17;s18;s20s21;s23;;s6;s10s26;s13s22;s25s27;s29;s10s19;s9s28;d9;d10;d11;d12;d13;s11;s12;s13;s30;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s33;s39;s40;s41;s42;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,-1.7321,0;-1,3.4641,0;-.5,4.3301,0;4.9641,.4019,0;4.5981,-1.9641,0;4,-6.9282,0;6.5981,-3.6962,0;7.0622,2.7679,0;4.5,4.3301,0;-.5,2.5981,0;.5,4.3301,0;5.8301,.9019,0;3.5,-6.0622,0;6.0981,-2.8301,0;3.5,4.3301,0;1.5,4.3301,0;6.6962,1.4019,0;3,-5.1962,0;2.5,4.3301,0;2.5,-4.3301,0;3.2321,-1.5981,0;1.5,-2.5981,0;4.0981,-1.0981,0;7.5622,1.9019,0;2,-3.4641,0;8.4282,2.4019,0;5.5981,-1.9641,0;4.9641,-.5981,0;4.0981,.9019,0;4.0981,-2.8301,0;3.5,-7.7942,0;6.0981,-4.5622,0;7.5622,3.634,0;5,-6.9282,0;7.5981,-3.6962,0;6.0622,2.7679,0;1.134,-3.9641,0;2.366,-2.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.5,1.7321,0;1.25,-1.299,0;-1.5,3.4641,0;-.75,4.7631,0;4.5,3.8301,0;4.5,4.8301,0;5,4.3301,0;-.933,2.3481,0;-.067,2.8481,0;.5,3.8301,0;.5,4.8301,0;5.5801,1.3349,0;6.0801,.4689,0;3.067,-6.3122,0;3.933,-5.8122,0;5.6651,-3.0801,0;6.5311,-2.5801,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;6.4462,1.8349,0;6.9462,.9689,0;2.567,-5.4462,0;3.433,-4.9462,0;2.5,4.8301,0;2.5,3.8301,0;2.067,-4.5801,0;2.933,-4.0801,0;3.4821,-2.0311,0;2.9821,-1.1651,0;1.067,-2.8481,0;3.8481,-.6651,0;7.8122,1.4689,0;2.433,-3.2141,0;8.4282,2.9019,0;8.8612,2.1519,0;5.8481,-1.5311,0;5.3971,-.8481,0;5.25,-7.3612,0;7.8481,-4.1292,0;5.8122,3.201,0;1.134,-4.4641,0;
Duplicates	DB08855_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08855_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08855_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08855_p0.sdf