CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195390_p0_t0 (2538102)

Formula C₃₀H₂₇N₃O₈S

MW 589.62

InChIKey SRMYDNQAUYXBFA-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.67

logP 4.3761

PSA 167.56

MR 155.528

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.2584

PM7_Total_Energy_ev -7146.06767

PM7_Electronic_Energy_ev -62367.11173

PM7_Dipole_Debye 3.72849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -1.659

PM7_COSMO_Area_square_ang 567.75

PM7_COSMO_Volue_cubic_ang 658.12

PM7_Electron_Affinity_ev 1.659

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -5.365

PM7_Electronigativity_ev 5.365

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 3.8833277118186724

OPENEYE_Name [2-[4-[4-[(1,4-dioxo-2-naphthyl)amino]piperidine-1-carbonyl]anilino]-2-oxo-ethyl] 4-hydroxybenzenesulfonate

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)NC3CCN(CC3)C(=O)c4ccc(cc4)NC(=O)COS(=O)(=O)c5ccc(cc5)O

Canonical_SMILES O=C(Nc1ccc(cc1)C(=O)N1CCC(CC1)NC1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)O

InChI 1/C30H27N3O8S/c34-22-9-11-23(12-10-22)42(39,40)41-18-28(36)32-20-7-5-19(6-8-20)30(38)33-15-13-21(14-16-33)31-26-17-27(35)24-3-1-2-4-25(24)29(26)37/h1-12,17,21,31,34H,13-16,18H2,(H,32,36)/f/h32H

InChI_3D 1S/C30H27N3O8S/c34-22-9-11-23(12-10-22)42(39,40)41-18-28(36)32-20-7-5-19(6-8-20)30(38)33-15-13-21(14-16-33)31-26-17-27(35)24-3-1-2-4-25(24)29(26)37/h1-12,17,21,31,34H,13-16,18H2,(H,32,36)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,25,26,27,28,19,30,15,16,29,17,18,13,14,22,20,24,21,23,33,32,31,40,34,37,35,36,38,39,41,42/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(39,40)/F:m/E:m/CRV:42.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;d4s13;s5d6;s7d8;s9d10;s11d12;;s13s19;s14;d19s21;s15;;;;s25;s26;s25s26;s24;s23s27s28;s16s24;s22s29;d20;d21;d23;d24;;;s17;s30;s18d38d39s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s32;s33;s40;/rC:-1.2361,-5.2834,0;-1.8816,-4.5121,0;-.251,-5.108,0;-1.5419,-3.5657,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;9.3307,8.3958,0;8.4632,9.8983,0;8.4602,7.8932,0;7.5927,9.3957,0;.096,-4.1684,0;-.5505,-3.398,0;1.5155,3.8854,0;3.2566,4.8906,0;9.3278,9.3958,0;7.5867,8.3906,0;1.4271,-3.0514,0;1.0809,-3.9947,0;-.2121,-2.454,0;.7807,-2.281,0;0,3.0104,0;4.1226,6.3906,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9887,6.8906,0;0,2.0104,0;4.1226,5.3906,0;1.1236,-1.3417,0;1.7226,-4.7616,0;-.856,-1.6889,0;-.866,3.5104,0;3.2566,6.8906,0;7.2207,7.0246,0;6.2207,8.7566,0;10.1938,9.8958,0;5.8547,7.3906,0;6.7207,7.8906,0;-1.407,-5.7532,0;-2.3738,-4.5998,0;.0698,-5.4916,0;-1.8629,-3.1823,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;9.7641,8.1464,0;8.4639,10.3983,0;8.4616,7.3932,0;7.1604,9.647,0;1.9197,-2.9652,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.7387,7.3236,0;5.2387,6.4576,0;4.5556,5.1406,0;1.6161,-1.2553,0;10.1938,10.3958,0;

Duplicates CHEMBL5195390_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p0_t0.sdf

Formula	C₃₀H₂₇N₃O₈S
MW	589.62
InChIKey	SRMYDNQAUYXBFA-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.67
logP	4.3761
PSA	167.56
MR	155.528
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.2584
PM7_Total_Energy_ev	-7146.06767
PM7_Electronic_Energy_ev	-62367.11173
PM7_Dipole_Debye	3.72849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-1.659
PM7_COSMO_Area_square_ang	567.75
PM7_COSMO_Volue_cubic_ang	658.12
PM7_Electron_Affinity_ev	1.659
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-5.365
PM7_Electronigativity_ev	5.365
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	3.8833277118186724
OPENEYE_Name	[2-[4-[4-[(1,4-dioxo-2-naphthyl)amino]piperidine-1-carbonyl]anilino]-2-oxo-ethyl] 4-hydroxybenzenesulfonate
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)NC3CCN(CC3)C(=O)c4ccc(cc4)NC(=O)COS(=O)(=O)c5ccc(cc5)O
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)N1CCC(CC1)NC1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)O
InChI	1/C30H27N3O8S/c34-22-9-11-23(12-10-22)42(39,40)41-18-28(36)32-20-7-5-19(6-8-20)30(38)33-15-13-21(14-16-33)31-26-17-27(35)24-3-1-2-4-25(24)29(26)37/h1-12,17,21,31,34H,13-16,18H2,(H,32,36)/f/h32H
InChI_3D	1S/C30H27N3O8S/c34-22-9-11-23(12-10-22)42(39,40)41-18-28(36)32-20-7-5-19(6-8-20)30(38)33-15-13-21(14-16-33)31-26-17-27(35)24-3-1-2-4-25(24)29(26)37/h1-12,17,21,31,34H,13-16,18H2,(H,32,36)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,25,26,27,28,19,30,15,16,29,17,18,13,14,22,20,24,21,23,33,32,31,40,34,37,35,36,38,39,41,42/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(39,40)/F:m/E:m/CRV:42.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;d4s13;s5d6;s7d8;s9d10;s11d12;;s13s19;s14;d19s21;s15;;;;s25;s26;s25s26;s24;s23s27s28;s16s24;s22s29;d20;d21;d23;d24;;;s17;s30;s18d38d39s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s32;s33;s40;/rC:-1.2361,-5.2834,0;-1.8816,-4.5121,0;-.251,-5.108,0;-1.5419,-3.5657,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;9.3307,8.3958,0;8.4632,9.8983,0;8.4602,7.8932,0;7.5927,9.3957,0;.096,-4.1684,0;-.5505,-3.398,0;1.5155,3.8854,0;3.2566,4.8906,0;9.3278,9.3958,0;7.5867,8.3906,0;1.4271,-3.0514,0;1.0809,-3.9947,0;-.2121,-2.454,0;.7807,-2.281,0;0,3.0104,0;4.1226,6.3906,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9887,6.8906,0;0,2.0104,0;4.1226,5.3906,0;1.1236,-1.3417,0;1.7226,-4.7616,0;-.856,-1.6889,0;-.866,3.5104,0;3.2566,6.8906,0;7.2207,7.0246,0;6.2207,8.7566,0;10.1938,9.8958,0;5.8547,7.3906,0;6.7207,7.8906,0;-1.407,-5.7532,0;-2.3738,-4.5998,0;.0698,-5.4916,0;-1.8629,-3.1823,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;9.7641,8.1464,0;8.4639,10.3983,0;8.4616,7.3932,0;7.1604,9.647,0;1.9197,-2.9652,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.7387,7.3236,0;5.2387,6.4576,0;4.5556,5.1406,0;1.6161,-1.2553,0;10.1938,10.3958,0;
Duplicates	CHEMBL5195390_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195390_p0_t0.sdf