CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191270_p0_t0 (2533563)

Formula C₃₂H₃₁N₃O₈S

MW 617.67

InChIKey CICNLNFGONWTHJ-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 79

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 2.71

logP 4.9875

PSA 156.56

MR 164.963

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.27071

PM7_Total_Energy_ev -7445.69859

PM7_Electronic_Energy_ev -68926.7171

PM7_Dipole_Debye 5.68356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -1.583

PM7_COSMO_Area_square_ang 597.28

PM7_COSMO_Volue_cubic_ang 700.95

PM7_Electron_Affinity_ev 1.583

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 7.372

PM7_Global_Hardness_ev 3.686

PM7_Global_Softness_ev 0.27129679869777534

PM7_Chemical_Potential_ev -5.269

PM7_Electronigativity_ev 5.269

PM7_Back_Donation_Energy_ev -0.9215

PM7_Electrophilicity_ev 3.7659198317959848

OPENEYE_Name [2-[4-[4-[(1,4-dioxo-2-naphthyl)amino]piperidine-1-carbonyl]-3-methoxy-anilino]-2-oxo-ethyl] 4-methylbenzenesulfonate

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)NC3CCN(CC3)C(=O)c4ccc(cc4OC)NC(=O)COS(=O)(=O)c5ccc(cc5)C

Canonical_SMILES COc1cc(ccc1C(=O)N1CCC(CC1)NC1=CC(=O)c2c(C1=O)cccc2)NC(=O)COS(=O)(=O)c1ccc(cc1)C

InChI 1/C32H31N3O8S/c1-20-7-10-23(11-8-20)44(40,41)43-19-30(37)34-22-9-12-26(29(17-22)42-2)32(39)35-15-13-21(14-16-35)33-27-18-28(36)24-5-3-4-6-25(24)31(27)38/h3-12,17-18,21,33H,13-16,19H2,1-2H3,(H,34,37)/f/h34H

InChI_3D 1S/C32H31N3O8S/c1-20-7-10-23(11-8-20)44(40,41)43-19-30(37)34-22-9-12-26(29(17-22)42-2)32(39)35-15-13-21(14-16-35)33-27-18-28(36)24-5-3-4-6-25(24)31(27)38/h3-12,17-18,21,33H,13-16,19H2,1-2H3,(H,34,37)

AuxInfo 1/1/N:30,31,1,2,3,4,6,7,8,9,10,5,25,26,27,28,11,19,32,15,29,16,18,12,13,14,22,20,17,24,21,23,35,34,33,36,39,37,38,40,41,42,43,44/E:(7,8)(10,11)(13,14)(15,16)(40,41)/F:m/E:m/CRV:44.6/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;;d3;d4s12;s5;s6d7;s8d11;s11d14;s9d10;;s12s19;s13;d19s21;s14;;;;s25;s26;s25s26;s15;;s24;s23s27s28;s16s24;s22s29;d20;d21;d23;d24;;;s17s31;s32;s18d40d41s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s34;s35;/rC:-1.2361,-5.2834,0;-1.8816,-4.5121,0;-.251,-5.108,0;-1.5419,-3.5657,0;-1.7351,3.0052,0;-8.695,7.9862,0;-9.5559,6.4798,0;-2.6011,3.5052,0;-7.8223,7.4874,0;-8.6831,5.9811,0;-1.738,5.0104,0;.096,-4.1684,0;-.5505,-3.398,0;-.866,3.5104,0;-9.5574,7.4799,0;-2.607,4.5052,0;-.8631,4.5155,0;-7.8119,6.4823,0;1.4271,-3.0514,0;1.0809,-3.9947,0;-.2121,-2.454,0;.7807,-2.281,0;0,3.0104,0;-4.339,4.4976,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-10.4256,7.976,0;-.0015,6.0181,0;-5.2072,4.9938,0;0,2.0104,0;-3.4752,5.0014,0;1.1236,-1.3417,0;1.7226,-4.7616,0;-.856,-1.6889,0;.866,3.5104,0;-4.3346,3.4976,0;-6.4475,6.8544,0;-7.4399,5.1179,0;.0015,5.0181,0;-6.0755,5.49,0;-6.9437,5.9861,0;-1.407,-5.7532,0;-2.3738,-4.5998,0;.0698,-5.4916,0;-1.8629,-3.1823,0;-1.7343,2.5052,0;-8.6979,8.4862,0;-9.9881,6.2286,0;-3.0334,3.2539,0;-7.3911,7.7406,0;-8.6824,5.4811,0;-1.7409,5.5104,0;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;-10.6737,7.5419,0;-10.1775,8.4102,0;-10.8597,8.2241,0;-.5015,6.0166,0;.4985,6.0196,0;-.0029,6.5181,0;-5.4553,4.5597,0;-4.9592,5.4279,0;-3.4774,5.5014,0;1.6161,-1.2553,0;

Duplicates CHEMBL5191270_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p0_t0.sdf

Formula	C₃₂H₃₁N₃O₈S
MW	617.67
InChIKey	CICNLNFGONWTHJ-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	79
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	2.71
logP	4.9875
PSA	156.56
MR	164.963
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.27071
PM7_Total_Energy_ev	-7445.69859
PM7_Electronic_Energy_ev	-68926.7171
PM7_Dipole_Debye	5.68356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-1.583
PM7_COSMO_Area_square_ang	597.28
PM7_COSMO_Volue_cubic_ang	700.95
PM7_Electron_Affinity_ev	1.583
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	7.372
PM7_Global_Hardness_ev	3.686
PM7_Global_Softness_ev	0.27129679869777534
PM7_Chemical_Potential_ev	-5.269
PM7_Electronigativity_ev	5.269
PM7_Back_Donation_Energy_ev	-0.9215
PM7_Electrophilicity_ev	3.7659198317959848
OPENEYE_Name	[2-[4-[4-[(1,4-dioxo-2-naphthyl)amino]piperidine-1-carbonyl]-3-methoxy-anilino]-2-oxo-ethyl] 4-methylbenzenesulfonate
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)NC3CCN(CC3)C(=O)c4ccc(cc4OC)NC(=O)COS(=O)(=O)c5ccc(cc5)C
Canonical_SMILES	COc1cc(ccc1C(=O)N1CCC(CC1)NC1=CC(=O)c2c(C1=O)cccc2)NC(=O)COS(=O)(=O)c1ccc(cc1)C
InChI	1/C32H31N3O8S/c1-20-7-10-23(11-8-20)44(40,41)43-19-30(37)34-22-9-12-26(29(17-22)42-2)32(39)35-15-13-21(14-16-35)33-27-18-28(36)24-5-3-4-6-25(24)31(27)38/h3-12,17-18,21,33H,13-16,19H2,1-2H3,(H,34,37)/f/h34H
InChI_3D	1S/C32H31N3O8S/c1-20-7-10-23(11-8-20)44(40,41)43-19-30(37)34-22-9-12-26(29(17-22)42-2)32(39)35-15-13-21(14-16-35)33-27-18-28(36)24-5-3-4-6-25(24)31(27)38/h3-12,17-18,21,33H,13-16,19H2,1-2H3,(H,34,37)
AuxInfo	1/1/N:30,31,1,2,3,4,6,7,8,9,10,5,25,26,27,28,11,19,32,15,29,16,18,12,13,14,22,20,17,24,21,23,35,34,33,36,39,37,38,40,41,42,43,44/E:(7,8)(10,11)(13,14)(15,16)(40,41)/F:m/E:m/CRV:44.6/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;;d3;d4s12;s5;s6d7;s8d11;s11d14;s9d10;;s12s19;s13;d19s21;s14;;;;s25;s26;s25s26;s15;;s24;s23s27s28;s16s24;s22s29;d20;d21;d23;d24;;;s17s31;s32;s18d40d41s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s34;s35;/rC:-1.2361,-5.2834,0;-1.8816,-4.5121,0;-.251,-5.108,0;-1.5419,-3.5657,0;-1.7351,3.0052,0;-8.695,7.9862,0;-9.5559,6.4798,0;-2.6011,3.5052,0;-7.8223,7.4874,0;-8.6831,5.9811,0;-1.738,5.0104,0;.096,-4.1684,0;-.5505,-3.398,0;-.866,3.5104,0;-9.5574,7.4799,0;-2.607,4.5052,0;-.8631,4.5155,0;-7.8119,6.4823,0;1.4271,-3.0514,0;1.0809,-3.9947,0;-.2121,-2.454,0;.7807,-2.281,0;0,3.0104,0;-4.339,4.4976,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-10.4256,7.976,0;-.0015,6.0181,0;-5.2072,4.9938,0;0,2.0104,0;-3.4752,5.0014,0;1.1236,-1.3417,0;1.7226,-4.7616,0;-.856,-1.6889,0;.866,3.5104,0;-4.3346,3.4976,0;-6.4475,6.8544,0;-7.4399,5.1179,0;.0015,5.0181,0;-6.0755,5.49,0;-6.9437,5.9861,0;-1.407,-5.7532,0;-2.3738,-4.5998,0;.0698,-5.4916,0;-1.8629,-3.1823,0;-1.7343,2.5052,0;-8.6979,8.4862,0;-9.9881,6.2286,0;-3.0334,3.2539,0;-7.3911,7.7406,0;-8.6824,5.4811,0;-1.7409,5.5104,0;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;-10.6737,7.5419,0;-10.1775,8.4102,0;-10.8597,8.2241,0;-.5015,6.0166,0;.4985,6.0196,0;-.0029,6.5181,0;-5.4553,4.5597,0;-4.9592,5.4279,0;-3.4774,5.5014,0;1.6161,-1.2553,0;
Duplicates	CHEMBL5191270_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p0_t0.sdf