CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08855_p7 (8491)

Formula C₃₀H₄₅N₃O₉S

MW 623.76

InChIKey GWNVDXQDILPJIG-YZNFRIHXNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 91

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 31

Unbranched_Chain 14

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.7

logP 2.8419

PSA 243.27

MR 168.465

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -463.23223

PM7_Total_Energy_ev -7689.95288

PM7_Electronic_Energy_ev -80676.10009

PM7_Dipole_Debye 32.07274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.022

PM7_LUMO_Energy_ev 2.614

PM7_COSMO_Area_square_ang 595.22

PM7_COSMO_Volue_cubic_ang 790.87

PM7_Electron_Affinity_ev -2.614

PM7_Ionization_Energy_ev 4.022

PM7_Energy_Gap_ev 6.636

PM7_Global_Hardness_ev 3.318

PM7_Global_Softness_ev 0.3013863773357444

PM7_Chemical_Potential_ev -0.704

PM7_Electronigativity_ev 0.704

PM7_Back_Donation_Energy_ev -0.8295

PM7_Electrophilicity_ev 0.07468595539481615

OPENEYE_Name (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-propyl]sulfanyl-5-hydroxy-icosa-7,9,11,14-tetraenoate

SMILES C(=CC=CC(C(CCCC(=O)[O-])O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])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)[NH3+]

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)/p-2/fC30H45N3O9S/h31-33H/q-2

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)/p+1/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:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s31;/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;-2.8301,-4.0981,0;-.5981,-4.9641,0;4,-6.9282,0;-.0981,-7.5622,0;-4.9282,-6.4641,0;4.5,4.3301,0;-.5,2.5981,0;.5,4.3301,0;-3.6962,-4.5981,0;3.5,-6.0622,0;-.5981,-6.6962,0;3.5,4.3301,0;1.5,4.3301,0;-4.5622,-5.0981,0;3,-5.1962,0;2.5,4.3301,0;2.5,-4.3301,0;-.2321,-3.5981,0;1.5,-2.5981,0;-1.0981,-4.0981,0;-5.4282,-5.5981,0;2,-3.4641,0;-6.2942,-6.0981,0;-1.0981,-5.8301,0;-1.9641,-4.5981,0;-2.8301,-3.0981,0;.4019,-4.9641,0;5,-6.9282,0;.9019,-7.5622,0;-3.9282,-6.4641,0;3.5,-7.7942,0;-.5981,-8.4282,0;-5.4282,-7.3301,0;2.866,-2.9641,0;.634,-3.0981,0;.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;-3.9462,-4.1651,0;-3.4462,-5.0311,0;3.933,-5.8122,0;3.067,-6.3122,0;-.1651,-6.4462,0;-1.0311,-6.9462,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;-4.8122,-4.6651,0;-4.3122,-5.5311,0;3.433,-4.9462,0;2.567,-5.4462,0;2.5,4.8301,0;2.5,3.8301,0;2.933,-4.0801,0;2.067,-4.5801,0;.0179,-4.0311,0;-.4821,-3.1651,0;1.933,-2.3481,0;-1.3481,-3.6651,0;-5.6782,-5.1651,0;1.567,-3.7141,0;-6.5442,-5.6651,0;-6.0442,-6.5311,0;-1.5981,-5.8301,0;-1.9641,-5.0981,0;3.299,-3.2141,0;-6.7272,-6.3481,0;

Duplicates DB08855_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08855_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08855_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08855_p7.sdf

Formula	C₃₀H₄₅N₃O₉S
MW	623.76
InChIKey	GWNVDXQDILPJIG-YZNFRIHXNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	91
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	31
Unbranched_Chain	14
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.7
logP	2.8419
PSA	243.27
MR	168.465
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-463.23223
PM7_Total_Energy_ev	-7689.95288
PM7_Electronic_Energy_ev	-80676.10009
PM7_Dipole_Debye	32.07274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.022
PM7_LUMO_Energy_ev	2.614
PM7_COSMO_Area_square_ang	595.22
PM7_COSMO_Volue_cubic_ang	790.87
PM7_Electron_Affinity_ev	-2.614
PM7_Ionization_Energy_ev	4.022
PM7_Energy_Gap_ev	6.636
PM7_Global_Hardness_ev	3.318
PM7_Global_Softness_ev	0.3013863773357444
PM7_Chemical_Potential_ev	-0.704
PM7_Electronigativity_ev	0.704
PM7_Back_Donation_Energy_ev	-0.8295
PM7_Electrophilicity_ev	0.07468595539481615
OPENEYE_Name	(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-propyl]sulfanyl-5-hydroxy-icosa-7,9,11,14-tetraenoate
SMILES	C(=CC=CC(C(CCCC(=O)[O-])O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])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)[NH3+]
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)/p-2/fC30H45N3O9S/h31-33H/q-2
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)/p+1/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:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s31;/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;-2.8301,-4.0981,0;-.5981,-4.9641,0;4,-6.9282,0;-.0981,-7.5622,0;-4.9282,-6.4641,0;4.5,4.3301,0;-.5,2.5981,0;.5,4.3301,0;-3.6962,-4.5981,0;3.5,-6.0622,0;-.5981,-6.6962,0;3.5,4.3301,0;1.5,4.3301,0;-4.5622,-5.0981,0;3,-5.1962,0;2.5,4.3301,0;2.5,-4.3301,0;-.2321,-3.5981,0;1.5,-2.5981,0;-1.0981,-4.0981,0;-5.4282,-5.5981,0;2,-3.4641,0;-6.2942,-6.0981,0;-1.0981,-5.8301,0;-1.9641,-4.5981,0;-2.8301,-3.0981,0;.4019,-4.9641,0;5,-6.9282,0;.9019,-7.5622,0;-3.9282,-6.4641,0;3.5,-7.7942,0;-.5981,-8.4282,0;-5.4282,-7.3301,0;2.866,-2.9641,0;.634,-3.0981,0;.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;-3.9462,-4.1651,0;-3.4462,-5.0311,0;3.933,-5.8122,0;3.067,-6.3122,0;-.1651,-6.4462,0;-1.0311,-6.9462,0;3.5,4.8301,0;3.5,3.8301,0;1.5,3.8301,0;1.5,4.8301,0;-4.8122,-4.6651,0;-4.3122,-5.5311,0;3.433,-4.9462,0;2.567,-5.4462,0;2.5,4.8301,0;2.5,3.8301,0;2.933,-4.0801,0;2.067,-4.5801,0;.0179,-4.0311,0;-.4821,-3.1651,0;1.933,-2.3481,0;-1.3481,-3.6651,0;-5.6782,-5.1651,0;1.567,-3.7141,0;-6.5442,-5.6651,0;-6.0442,-6.5311,0;-1.5981,-5.8301,0;-1.9641,-5.0981,0;3.299,-3.2141,0;-6.7272,-6.3481,0;
Duplicates	DB08855_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08855_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08855_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08855_p7.sdf