CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103945_m2 (4068)

Formula C₂₉H₃₁N₄O₅S₂

MW 579.71

InChIKey BVAHPBOOETULAJ-WBQUODHWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.22

logP 6.8607

PSA 156.07

MR 156.957

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.18046

PM7_Total_Energy_ev -6548.86307

PM7_Electronic_Energy_ev -65897.25622

PM7_Dipole_Debye 18.2642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.573

PM7_LUMO_Energy_ev -4.569

PM7_COSMO_Area_square_ang 522.66

PM7_COSMO_Volue_cubic_ang 688.79

PM7_Electron_Affinity_ev 4.569

PM7_Ionization_Energy_ev 11.573

PM7_Energy_Gap_ev 7.004

PM7_Global_Hardness_ev 3.502

PM7_Global_Softness_ev 0.2855511136493432

PM7_Chemical_Potential_ev -8.071

PM7_Electronigativity_ev 8.071

PM7_Back_Donation_Energy_ev -0.8755

PM7_Electrophilicity_ev 9.300548400913764

OPENEYE_Name 2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide

SMILES c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)Nc3ccc(cc3)S(=O)(=O)Nc4ccc(cc4)S(=O)(=O)N)CC

Canonical_SMILES CCc1cc(cc([n+]1CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)N)CC)c1ccccc1

InChI 1/C29H30N4O5S2/c1-3-25-18-22(21-8-6-5-7-9-21)19-26(4-2)33(25)20-29(34)31-23-10-16-28(17-11-23)40(37,38)32-24-12-14-27(15-13-24)39(30,35)36/h5-19,32H,3-4,20H2,1-2H3,(H2-,30,31,34,35,36)/p+1/fC29H31N4O5S2/h31H,30H2/q+1

InChI_3D 1S/C29H30N4O5S2/c1-3-25-18-22(21-8-6-5-7-9-21)19-26(4-2)33(25)20-29(34)31-23-10-16-28(17-11-23)40(37,38)32-24-12-14-27(15-13-24)39(30,35)36/h5-19,32H,3-4,20H2,1-2H3,(H2-,30,31,34,35,36)/p+1

AuxInfo 1/6/N:25,26,27,28,1,2,3,4,5,6,7,8,9,12,13,10,11,14,15,29,16,17,18,19,22,23,20,21,24,31,32,33,30,34,35,36,37,38,39,40/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(25,26)(35,36)(37,38)/F:m/E:m/CRV:33+1,34-1,39.6,40.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;;;d4s5;d14s15s16;s6d7;s8d9;s12d13;s10d11;s14;d15;;;;s22s25;s23s26;s24;d22s23s29;;s18s24;s19;d24;;;;;s20s31d35d36;s21s33d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s31;s31;s32;s33;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-1.7335,6.0079,0;.0015,6.0079,0;-.0029,11.0208,0;.8646,9.5183,0;-1.7335,7.0131,0;.0015,7.0131,0;.8676,11.5234,0;1.7351,10.0209,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.866,5.5104,0;0,10.0208,0;1.7411,11.026,0;-.866,7.5208,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,2.0104,0;3.4731,12.026,0;-.866,4.5104,0;-.866,9.5208,0;.866,4.5104,0;2.1071,12.392,0;3.1071,10.66,0;-1.866,8.5208,0;.134,8.5208,0;2.6071,11.526,0;-.866,8.5208,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-2.1662,5.7573,0;.4341,5.7573,0;-.4363,11.2702,0;.8639,9.0183,0;-2.1673,7.2618,0;.4352,7.2618,0;.8662,12.0234,0;2.1674,9.7696,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,3.0104,0;-.5,3.0104,0;3.4731,12.526,0;3.9061,11.776,0;-1.299,4.2604,0;-1.299,9.7708,0;

Duplicates CHEMBL103945_m2;CHEMBL1179905

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103945_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103945_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103945_m2.sdf

Formula	C₂₉H₃₁N₄O₅S₂
MW	579.71
InChIKey	BVAHPBOOETULAJ-WBQUODHWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.22
logP	6.8607
PSA	156.07
MR	156.957
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.18046
PM7_Total_Energy_ev	-6548.86307
PM7_Electronic_Energy_ev	-65897.25622
PM7_Dipole_Debye	18.2642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.573
PM7_LUMO_Energy_ev	-4.569
PM7_COSMO_Area_square_ang	522.66
PM7_COSMO_Volue_cubic_ang	688.79
PM7_Electron_Affinity_ev	4.569
PM7_Ionization_Energy_ev	11.573
PM7_Energy_Gap_ev	7.004
PM7_Global_Hardness_ev	3.502
PM7_Global_Softness_ev	0.2855511136493432
PM7_Chemical_Potential_ev	-8.071
PM7_Electronigativity_ev	8.071
PM7_Back_Donation_Energy_ev	-0.8755
PM7_Electrophilicity_ev	9.300548400913764
OPENEYE_Name	2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)Nc3ccc(cc3)S(=O)(=O)Nc4ccc(cc4)S(=O)(=O)N)CC
Canonical_SMILES	CCc1cc(cc([n+]1CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)N)CC)c1ccccc1
InChI	1/C29H30N4O5S2/c1-3-25-18-22(21-8-6-5-7-9-21)19-26(4-2)33(25)20-29(34)31-23-10-16-28(17-11-23)40(37,38)32-24-12-14-27(15-13-24)39(30,35)36/h5-19,32H,3-4,20H2,1-2H3,(H2-,30,31,34,35,36)/p+1/fC29H31N4O5S2/h31H,30H2/q+1
InChI_3D	1S/C29H30N4O5S2/c1-3-25-18-22(21-8-6-5-7-9-21)19-26(4-2)33(25)20-29(34)31-23-10-16-28(17-11-23)40(37,38)32-24-12-14-27(15-13-24)39(30,35)36/h5-19,32H,3-4,20H2,1-2H3,(H2-,30,31,34,35,36)/p+1
AuxInfo	1/6/N:25,26,27,28,1,2,3,4,5,6,7,8,9,12,13,10,11,14,15,29,16,17,18,19,22,23,20,21,24,31,32,33,30,34,35,36,37,38,39,40/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(25,26)(35,36)(37,38)/F:m/E:m/CRV:33+1,34-1,39.6,40.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;;;d4s5;d14s15s16;s6d7;s8d9;s12d13;s10d11;s14;d15;;;;s22s25;s23s26;s24;d22s23s29;;s18s24;s19;d24;;;;;s20s31d35d36;s21s33d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s31;s31;s32;s33;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-1.7335,6.0079,0;.0015,6.0079,0;-.0029,11.0208,0;.8646,9.5183,0;-1.7335,7.0131,0;.0015,7.0131,0;.8676,11.5234,0;1.7351,10.0209,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.866,5.5104,0;0,10.0208,0;1.7411,11.026,0;-.866,7.5208,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,2.0104,0;3.4731,12.026,0;-.866,4.5104,0;-.866,9.5208,0;.866,4.5104,0;2.1071,12.392,0;3.1071,10.66,0;-1.866,8.5208,0;.134,8.5208,0;2.6071,11.526,0;-.866,8.5208,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-2.1662,5.7573,0;.4341,5.7573,0;-.4363,11.2702,0;.8639,9.0183,0;-2.1673,7.2618,0;.4352,7.2618,0;.8662,12.0234,0;2.1674,9.7696,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,3.0104,0;-.5,3.0104,0;3.4731,12.526,0;3.9061,11.776,0;-1.299,4.2604,0;-1.299,9.7708,0;
Duplicates	CHEMBL103945_m2;CHEMBL1179905
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103945_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103945_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103945_m2.sdf