CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191270_p7_t0 (2533565)

Formula C₃₂H₃₂N₃O₈S

MW 618.68

InChIKey CICNLNFGONWTHJ-AEOYPXKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.71

logP 3.5704

PSA 161.14

MR 166.221

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.05241

PM7_Total_Energy_ev -7452.25386

PM7_Electronic_Energy_ev -70016.51943

PM7_Dipole_Debye 26.66447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.121

PM7_LUMO_Energy_ev -5.649

PM7_COSMO_Area_square_ang 594.81

PM7_COSMO_Volue_cubic_ang 700.46

PM7_Electron_Affinity_ev 5.649

PM7_Ionization_Energy_ev 11.121

PM7_Energy_Gap_ev 5.472

PM7_Global_Hardness_ev 2.736

PM7_Global_Softness_ev 0.3654970760233918

PM7_Chemical_Potential_ev -8.385

PM7_Electronigativity_ev 8.385

PM7_Back_Donation_Energy_ev -0.684

PM7_Electrophilicity_ev 12.848725328947369

OPENEYE_Name (1,4-dioxo-2-naphthyl)-[1-[2-methoxy-4-[[2-(p-tolylsulfonyloxy)acetyl]amino]benzoyl]-4-piperidyl]ammonium

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)[NH2+]C3CCN(CC3)C(=O)c4ccc(cc4OC)NC(=O)COS(=O)(=O)c5ccc(cc5)C

Canonical_SMILES COc1cc(ccc1C(=O)N1CCC(CC1)[NH2+]C1=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)/p+1/fC32H32N3O8S/h33-34H/q+1

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)/p+1

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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:3.3574,-5.356,0;2.3667,-5.5294,0;3.6981,-4.4153,0;1.7169,-4.7621,0;-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;3.0578,-3.6449,0;2.0674,-3.8196,0;-.866,3.5104,0;-9.5574,7.4799,0;-2.607,4.5052,0;-.8631,4.5155,0;-7.8119,6.4823,0;2.756,-1.9336,0;3.3998,-2.7052,0;1.4191,-3.0546,0;1.7656,-2.1083,0;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;4.3849,-2.5329,0;.4345,-3.2296,0;.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;3.6788,-5.739,0;2.1965,-5.9996,0;4.1906,-4.3292,0;1.2244,-4.8483,0;-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;2.9277,-1.464,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;

Duplicates CHEMBL5191270_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p7_t0.sdf

Formula	C₃₂H₃₂N₃O₈S
MW	618.68
InChIKey	CICNLNFGONWTHJ-AEOYPXKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.71
logP	3.5704
PSA	161.14
MR	166.221
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.05241
PM7_Total_Energy_ev	-7452.25386
PM7_Electronic_Energy_ev	-70016.51943
PM7_Dipole_Debye	26.66447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.121
PM7_LUMO_Energy_ev	-5.649
PM7_COSMO_Area_square_ang	594.81
PM7_COSMO_Volue_cubic_ang	700.46
PM7_Electron_Affinity_ev	5.649
PM7_Ionization_Energy_ev	11.121
PM7_Energy_Gap_ev	5.472
PM7_Global_Hardness_ev	2.736
PM7_Global_Softness_ev	0.3654970760233918
PM7_Chemical_Potential_ev	-8.385
PM7_Electronigativity_ev	8.385
PM7_Back_Donation_Energy_ev	-0.684
PM7_Electrophilicity_ev	12.848725328947369
OPENEYE_Name	(1,4-dioxo-2-naphthyl)-[1-[2-methoxy-4-[[2-(p-tolylsulfonyloxy)acetyl]amino]benzoyl]-4-piperidyl]ammonium
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)[NH2+]C3CCN(CC3)C(=O)c4ccc(cc4OC)NC(=O)COS(=O)(=O)c5ccc(cc5)C
Canonical_SMILES	COc1cc(ccc1C(=O)N1CCC(CC1)[NH2+]C1=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)/p+1/fC32H32N3O8S/h33-34H/q+1
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)/p+1
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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:3.3574,-5.356,0;2.3667,-5.5294,0;3.6981,-4.4153,0;1.7169,-4.7621,0;-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;3.0578,-3.6449,0;2.0674,-3.8196,0;-.866,3.5104,0;-9.5574,7.4799,0;-2.607,4.5052,0;-.8631,4.5155,0;-7.8119,6.4823,0;2.756,-1.9336,0;3.3998,-2.7052,0;1.4191,-3.0546,0;1.7656,-2.1083,0;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;4.3849,-2.5329,0;.4345,-3.2296,0;.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;3.6788,-5.739,0;2.1965,-5.9996,0;4.1906,-4.3292,0;1.2244,-4.8483,0;-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;2.9277,-1.464,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;
Duplicates	CHEMBL5191270_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p7_t0.sdf