CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192149_p0_t0 (2534512)

Formula C₃₁H₂₉N₃O₈S

MW 603.65

InChIKey HJKZPNZCNQGDFT-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.41

logP 4.6791

PSA 156.56

MR 159.997

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.14141

PM7_Total_Energy_ev -7295.58173

PM7_Electronic_Energy_ev -64594.04291

PM7_Dipole_Debye 5.19183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -1.639

PM7_COSMO_Area_square_ang 587.13

PM7_COSMO_Volue_cubic_ang 681.43

PM7_Electron_Affinity_ev 1.639

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -5.3435

PM7_Electronigativity_ev 5.3435

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 3.853825381293022

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

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

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)OCC(=O)Nc1ccc(cc1)C(=O)N1CCC(CC1)NC1=CC(=O)c2c(C1=O)cccc2

InChI 1/C31H29N3O8S/c1-41-23-10-12-24(13-11-23)43(39,40)42-19-29(36)33-21-8-6-20(7-9-21)31(38)34-16-14-22(15-17-34)32-27-18-28(35)25-4-2-3-5-26(25)30(27)37/h2-13,18,22,32H,14-17,19H2,1H3,(H,33,36)/f/h33H

InChI_3D 1S/C31H29N3O8S/c1-41-23-10-12-24(13-11-23)43(39,40)42-19-29(36)33-21-8-6-20(7-9-21)31(38)34-16-14-22(15-17-34)32-27-18-28(35)25-4-2-3-5-26(25)30(27)37/h2-13,18,22,32H,14-17,19H2,1H3,(H,33,36)

AuxInfo 1/1/N:30,1,2,3,4,5,6,7,8,9,10,11,12,25,26,27,28,19,31,15,16,29,17,18,13,14,22,20,24,21,23,34,33,32,35,38,36,37,39,40,41,42,43/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(39,40)/F:m/E:m/CRV:43.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;s17s30;s31;s18d39d40s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s33;s34;/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;;10.1938,10.8958,0;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;9.6938,10.8958,0;10.6938,10.8958,0;10.1938,11.3958,0;4.7387,7.3236,0;5.2387,6.4576,0;4.5556,5.1406,0;1.6161,-1.2553,0;

Duplicates CHEMBL5192149_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p0_t0.sdf

Formula	C₃₁H₂₉N₃O₈S
MW	603.65
InChIKey	HJKZPNZCNQGDFT-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.41
logP	4.6791
PSA	156.56
MR	159.997
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.14141
PM7_Total_Energy_ev	-7295.58173
PM7_Electronic_Energy_ev	-64594.04291
PM7_Dipole_Debye	5.19183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-1.639
PM7_COSMO_Area_square_ang	587.13
PM7_COSMO_Volue_cubic_ang	681.43
PM7_Electron_Affinity_ev	1.639
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-5.3435
PM7_Electronigativity_ev	5.3435
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	3.853825381293022
OPENEYE_Name	[2-[4-[4-[(1,4-dioxo-2-naphthyl)amino]piperidine-1-carbonyl]anilino]-2-oxo-ethyl] 4-methoxybenzenesulfonate
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)NC3CCN(CC3)C(=O)c4ccc(cc4)NC(=O)COS(=O)(=O)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)OCC(=O)Nc1ccc(cc1)C(=O)N1CCC(CC1)NC1=CC(=O)c2c(C1=O)cccc2
InChI	1/C31H29N3O8S/c1-41-23-10-12-24(13-11-23)43(39,40)42-19-29(36)33-21-8-6-20(7-9-21)31(38)34-16-14-22(15-17-34)32-27-18-28(35)25-4-2-3-5-26(25)30(27)37/h2-13,18,22,32H,14-17,19H2,1H3,(H,33,36)/f/h33H
InChI_3D	1S/C31H29N3O8S/c1-41-23-10-12-24(13-11-23)43(39,40)42-19-29(36)33-21-8-6-20(7-9-21)31(38)34-16-14-22(15-17-34)32-27-18-28(35)25-4-2-3-5-26(25)30(27)37/h2-13,18,22,32H,14-17,19H2,1H3,(H,33,36)
AuxInfo	1/1/N:30,1,2,3,4,5,6,7,8,9,10,11,12,25,26,27,28,19,31,15,16,29,17,18,13,14,22,20,24,21,23,34,33,32,35,38,36,37,39,40,41,42,43/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(39,40)/F:m/E:m/CRV:43.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;s17s30;s31;s18d39d40s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s33;s34;/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;;10.1938,10.8958,0;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;9.6938,10.8958,0;10.6938,10.8958,0;10.1938,11.3958,0;4.7387,7.3236,0;5.2387,6.4576,0;4.5556,5.1406,0;1.6161,-1.2553,0;
Duplicates	CHEMBL5192149_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p0_t0.sdf