CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192149_p7_t0 (2534514)

Formula C₃₁H₃₀N₃O₈S

MW 604.65

InChIKey HJKZPNZCNQGDFT-VNNJNSAFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 77

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 2.41

logP 3.262

PSA 161.14

MR 161.255

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.54312

PM7_Total_Energy_ev -7302.21356

PM7_Electronic_Energy_ev -67693.63786

PM7_Dipole_Debye 22.44824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.807

PM7_LUMO_Energy_ev -5.695

PM7_COSMO_Area_square_ang 573.52

PM7_COSMO_Volue_cubic_ang 680.39

PM7_Electron_Affinity_ev 5.695

PM7_Ionization_Energy_ev 10.807

PM7_Energy_Gap_ev 5.112

PM7_Global_Hardness_ev 2.556

PM7_Global_Softness_ev 0.39123630672926446

PM7_Chemical_Potential_ev -8.251

PM7_Electronigativity_ev 8.251

PM7_Back_Donation_Energy_ev -0.639

PM7_Electrophilicity_ev 13.31748845852895

OPENEYE_Name (1,4-dioxo-2-naphthyl)-[1-[4-[[2-(4-methoxyphenyl)sulfonyloxyacetyl]amino]benzoyl]-4-piperidyl]ammonium

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)[NH2+]C3CCN(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)[NH2+]C1=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)/p+1/fC31H30N3O8S/h32-33H/q+1

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)/p+1

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:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:3.3574,-5.356,0;2.3667,-5.5294,0;3.6981,-4.4153,0;1.7169,-4.7621,0;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;3.0578,-3.6449,0;2.0674,-3.8196,0;1.5155,3.8854,0;3.2566,4.8906,0;9.3278,9.3958,0;7.5867,8.3906,0;2.756,-1.9336,0;3.3998,-2.7052,0;1.4191,-3.0546,0;1.7656,-2.1083,0;0,3.0104,0;4.1226,6.3906,0;-.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;4.3849,-2.5329,0;.4345,-3.2296,0;-.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;3.6788,-5.739,0;2.1965,-5.9996,0;4.1906,-4.3292,0;1.2244,-4.8483,0;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;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;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;.7402,-1.6627,0;1.5069,-1.0206,0;

Duplicates CHEMBL5192149_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p7_t0.sdf

Formula	C₃₁H₃₀N₃O₈S
MW	604.65
InChIKey	HJKZPNZCNQGDFT-VNNJNSAFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	77
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	2.41
logP	3.262
PSA	161.14
MR	161.255
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.54312
PM7_Total_Energy_ev	-7302.21356
PM7_Electronic_Energy_ev	-67693.63786
PM7_Dipole_Debye	22.44824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.807
PM7_LUMO_Energy_ev	-5.695
PM7_COSMO_Area_square_ang	573.52
PM7_COSMO_Volue_cubic_ang	680.39
PM7_Electron_Affinity_ev	5.695
PM7_Ionization_Energy_ev	10.807
PM7_Energy_Gap_ev	5.112
PM7_Global_Hardness_ev	2.556
PM7_Global_Softness_ev	0.39123630672926446
PM7_Chemical_Potential_ev	-8.251
PM7_Electronigativity_ev	8.251
PM7_Back_Donation_Energy_ev	-0.639
PM7_Electrophilicity_ev	13.31748845852895
OPENEYE_Name	(1,4-dioxo-2-naphthyl)-[1-[4-[[2-(4-methoxyphenyl)sulfonyloxyacetyl]amino]benzoyl]-4-piperidyl]ammonium
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)[NH2+]C3CCN(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)[NH2+]C1=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)/p+1/fC31H30N3O8S/h32-33H/q+1
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)/p+1
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:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:3.3574,-5.356,0;2.3667,-5.5294,0;3.6981,-4.4153,0;1.7169,-4.7621,0;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;3.0578,-3.6449,0;2.0674,-3.8196,0;1.5155,3.8854,0;3.2566,4.8906,0;9.3278,9.3958,0;7.5867,8.3906,0;2.756,-1.9336,0;3.3998,-2.7052,0;1.4191,-3.0546,0;1.7656,-2.1083,0;0,3.0104,0;4.1226,6.3906,0;-.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;4.3849,-2.5329,0;.4345,-3.2296,0;-.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;3.6788,-5.739,0;2.1965,-5.9996,0;4.1906,-4.3292,0;1.2244,-4.8483,0;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;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;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;.7402,-1.6627,0;1.5069,-1.0206,0;
Duplicates	CHEMBL5192149_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p7_t0.sdf