CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101888_p7 (2031)

Formula C₂₉H₃₃N₂O₅S₂

MW 553.71

InChIKey NJYGPQQBKCQBKA-KYFLUAABNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.02

logP 5.4336

PSA 101.95

MR 154.931

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.64735

PM7_Total_Energy_ev -6202.71921

PM7_Electronic_Energy_ev -60903.92987

PM7_Dipole_Debye 13.66725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.061

PM7_LUMO_Energy_ev -3.785

PM7_COSMO_Area_square_ang 512.16

PM7_COSMO_Volue_cubic_ang 658.08

PM7_Electron_Affinity_ev 3.785

PM7_Ionization_Energy_ev 11.061

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -7.423

PM7_Electronigativity_ev 7.423

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 7.57296990104453

OPENEYE_Name (~{S})-benzyl-[2-[4-[bis(methylsulfonyl)amino]phenyl]ethyl]-[2-(1-naphthyloxy)ethyl]ammonium

SMILES c1ccc(cc1)C[NH+](CCc2ccc(cc2)N(S(=O)(=O)C)S(=O)(=O)C)CCOc3cccc4c3cccc4

Canonical_SMILES CS(=O)(=O)N(S(=O)(=O)C)c1ccc(cc1)CC[N@@H+](Cc1ccccc1)CCOc1cccc2c1cccc2

InChI 1/C29H32N2O5S2/c1-37(32,33)31(38(2,34)35)27-17-15-24(16-18-27)19-20-30(23-25-9-4-3-5-10-25)21-22-36-29-14-8-12-26-11-6-7-13-28(26)29/h3-18H,19-23H2,1-2H3/p+1/fC29H33N2O5S2/h30H/q+1

InChI_3D 1S/C29H32N2O5S2/c1-37(32,33)31(38(2,34)35)27-17-15-24(16-18-27)19-20-30(23-25-9-4-3-5-10-25)21-22-36-29-14-8-12-26-11-6-7-13-28(26)29/h3-18H,19-23H2,1-2H3/p+1

AuxInfo 1/1/N:23,24,1,4,5,2,3,6,10,11,7,9,8,16,12,13,14,15,25,27,28,29,26,19,20,17,21,18,22,31,30,32,33,34,35,36,37,38/E:(1,2)(4,5)(9,10)(15,16)(17,18)(32,33,34,35)(37,38)/F:m/E:m/CRV:37.6,38.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;;;d12;s13;s6;d7s9;d8s17;s12d13;d10s11;s14d15;d16s18;;;s19;s20;s25;;s28;s21;s26s27s28;;;;;s22s29;s23s30d32d33;s24s30d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;/rC:7.2071,.5516,0;;0,1.0057,0;7.7073,1.4175,0;6.207,.546,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.2024,2.2867,0;5.7021,1.4152,0;6.5431,7.4031,0;5.0429,6.5316,0;6.0382,8.2723,0;4.538,7.4008,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;6.0429,6.5372,0;6.1972,2.29,0;5.0331,8.2755,0;2.6012,1.5124,0;5.1494,11.5234,0;2.154,9.7834,0;6.922,5.024,0;5.6949,3.1546,0;6.0573,4.5216,0;4.3279,3.517,0;3.4632,3.0147,0;4.154,9.7887,0;5.1926,4.0193,0;3.7843,11.1538,0;5.5191,10.1584,0;3.1567,8.7861,0;3.1514,10.7861,0;2.5985,2.5124,0;4.6517,10.6561,0;3.154,9.7861,0;7.4582,.1193,0;-.4327,-.2506,0;-.4337,1.2544,0;8.2073,1.4181,0;5.9588,.112,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;7.4525,2.7197,0;5.2021,1.4124,0;7.0431,7.4037,0;4.7947,6.0975,0;6.2883,8.7052,0;4.038,7.398,0;3.9064,1.258,0;5.5831,11.2746,0;4.7157,11.7723,0;5.3982,11.9571,0;2.1527,10.2834,0;2.1554,9.2834,0;1.654,9.782,0;7.3543,5.2751,0;7.1731,4.5916,0;6.1272,3.4058,0;5.2626,2.9035,0;5.8061,4.954,0;6.3084,4.0893,0;4.5791,3.0847,0;4.0767,3.9494,0;3.2121,3.4471,0;3.7144,2.5824,0;4.9414,4.4517,0;

Duplicates CHEMBL101888_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101888_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101888_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101888_p7.sdf

Formula	C₂₉H₃₃N₂O₅S₂
MW	553.71
InChIKey	NJYGPQQBKCQBKA-KYFLUAABNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.02
logP	5.4336
PSA	101.95
MR	154.931
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.64735
PM7_Total_Energy_ev	-6202.71921
PM7_Electronic_Energy_ev	-60903.92987
PM7_Dipole_Debye	13.66725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.061
PM7_LUMO_Energy_ev	-3.785
PM7_COSMO_Area_square_ang	512.16
PM7_COSMO_Volue_cubic_ang	658.08
PM7_Electron_Affinity_ev	3.785
PM7_Ionization_Energy_ev	11.061
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-7.423
PM7_Electronigativity_ev	7.423
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	7.57296990104453
OPENEYE_Name	(~{S})-benzyl-[2-[4-[bis(methylsulfonyl)amino]phenyl]ethyl]-[2-(1-naphthyloxy)ethyl]ammonium
SMILES	c1ccc(cc1)C[NH+](CCc2ccc(cc2)N(S(=O)(=O)C)S(=O)(=O)C)CCOc3cccc4c3cccc4
Canonical_SMILES	CS(=O)(=O)N(S(=O)(=O)C)c1ccc(cc1)CC[N@@H+](Cc1ccccc1)CCOc1cccc2c1cccc2
InChI	1/C29H32N2O5S2/c1-37(32,33)31(38(2,34)35)27-17-15-24(16-18-27)19-20-30(23-25-9-4-3-5-10-25)21-22-36-29-14-8-12-26-11-6-7-13-28(26)29/h3-18H,19-23H2,1-2H3/p+1/fC29H33N2O5S2/h30H/q+1
InChI_3D	1S/C29H32N2O5S2/c1-37(32,33)31(38(2,34)35)27-17-15-24(16-18-27)19-20-30(23-25-9-4-3-5-10-25)21-22-36-29-14-8-12-26-11-6-7-13-28(26)29/h3-18H,19-23H2,1-2H3/p+1
AuxInfo	1/1/N:23,24,1,4,5,2,3,6,10,11,7,9,8,16,12,13,14,15,25,27,28,29,26,19,20,17,21,18,22,31,30,32,33,34,35,36,37,38/E:(1,2)(4,5)(9,10)(15,16)(17,18)(32,33,34,35)(37,38)/F:m/E:m/CRV:37.6,38.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;;;d12;s13;s6;d7s9;d8s17;s12d13;d10s11;s14d15;d16s18;;;s19;s20;s25;;s28;s21;s26s27s28;;;;;s22s29;s23s30d32d33;s24s30d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;/rC:7.2071,.5516,0;;0,1.0057,0;7.7073,1.4175,0;6.207,.546,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;7.2024,2.2867,0;5.7021,1.4152,0;6.5431,7.4031,0;5.0429,6.5316,0;6.0382,8.2723,0;4.538,7.4008,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;6.0429,6.5372,0;6.1972,2.29,0;5.0331,8.2755,0;2.6012,1.5124,0;5.1494,11.5234,0;2.154,9.7834,0;6.922,5.024,0;5.6949,3.1546,0;6.0573,4.5216,0;4.3279,3.517,0;3.4632,3.0147,0;4.154,9.7887,0;5.1926,4.0193,0;3.7843,11.1538,0;5.5191,10.1584,0;3.1567,8.7861,0;3.1514,10.7861,0;2.5985,2.5124,0;4.6517,10.6561,0;3.154,9.7861,0;7.4582,.1193,0;-.4327,-.2506,0;-.4337,1.2544,0;8.2073,1.4181,0;5.9588,.112,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;7.4525,2.7197,0;5.2021,1.4124,0;7.0431,7.4037,0;4.7947,6.0975,0;6.2883,8.7052,0;4.038,7.398,0;3.9064,1.258,0;5.5831,11.2746,0;4.7157,11.7723,0;5.3982,11.9571,0;2.1527,10.2834,0;2.1554,9.2834,0;1.654,9.782,0;7.3543,5.2751,0;7.1731,4.5916,0;6.1272,3.4058,0;5.2626,2.9035,0;5.8061,4.954,0;6.3084,4.0893,0;4.5791,3.0847,0;4.0767,3.9494,0;3.2121,3.4471,0;3.7144,2.5824,0;4.9414,4.4517,0;
Duplicates	CHEMBL101888_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101888_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101888_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101888_p7.sdf