CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100873_m2 (913)

Formula C₂₅H₃₀N₃O₃S

MW 452.59

InChIKey KCCOEPJIXJUDQI-UBZYETMGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 6.0281

PSA 101.52

MR 129.457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.96573

PM7_Total_Energy_ev -5091.08486

PM7_Electronic_Energy_ev -47063.32803

PM7_Dipole_Debye 5.52346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.734

PM7_LUMO_Energy_ev -4.493

PM7_COSMO_Area_square_ang 466.96

PM7_COSMO_Volue_cubic_ang 551.95

PM7_Electron_Affinity_ev 4.493

PM7_Ionization_Energy_ev 11.734

PM7_Energy_Gap_ev 7.241

PM7_Global_Hardness_ev 3.6205

PM7_Global_Softness_ev 0.2762049440684988

PM7_Chemical_Potential_ev -8.1135

PM7_Electronigativity_ev 8.1135

PM7_Back_Donation_Energy_ev -0.905125

PM7_Electrophilicity_ev 9.091131369976523

OPENEYE_Name 2-(2,6-diisopropyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-(2-sulfamoylphenyl)acetamide

SMILES c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)Nc3ccccc3S(=O)(=O)N)C(C)C

Canonical_SMILES O=C(Nc1ccccc1S(=O)(=O)N)C[n+]1c(cc(cc1C(C)C)c1ccccc1)C(C)C

InChI 1/C25H29N3O3S/c1-17(2)22-14-20(19-10-6-5-7-11-19)15-23(18(3)4)28(22)16-25(29)27-21-12-8-9-13-24(21)32(26,30)31/h5-15,17-18H,16H2,1-4H3,(H2-,26,27,29,30,31)/p+1/fC25H30N3O3S/h27H,26H2/q+1

InChI_3D 1S/C25H29N3O3S/c1-17(2)22-14-20(19-10-6-5-7-11-19)15-23(18(3)4)28(22)16-25(29)27-21-12-8-9-13-24(21)32(26,30)31/h5-15,17-18H,16H2,1-4H3,(H2-,26,27,29,30,31)/p+1

AuxInfo 1/6/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,23,24,25,12,13,14,16,17,15,18,27,28,26,29,30,31,32/E:(1,2,3,4)(6,7)(10,11)(14,15)(17,18)(22,23)(30,31)/F:m/E:m/CRV:28+1,29-1,32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d10s11s12;d8;d9s14;s10;d11;;;;;;s18;s16s19s20;s17s21s22;d16s17s23;;s14s18;d18;;;s15s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s27;s27;s28;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;.006,7.0105,0;-.8571,7.5155,0;-.8675,-1.5077,0;.8675,-1.5077,0;.006,6.0104,0;-1.7291,7.0155,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.866,5.5104,0;-1.738,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;0,3.0104,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,2.0104,0;-4.1236,4.6424,0;-.866,4.5104,0;.866,4.5104,0;-2.7587,4.2724,0;-3.7535,6.0074,0;-3.2561,5.1399,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;.4398,7.2592,0;-.8549,8.0155,0;-1.3012,-1.259,0;1.3012,-1.259,0;.4386,5.7598,0;-2.1606,7.2681,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;.5,3.0104,0;-.5,3.0104,0;-2.1369,2.807,0;2.1369,2.807,0;-4.1251,4.1424,0;-4.5559,4.8937,0;-1.299,4.2604,0;

Duplicates CHEMBL100873_m2;CHEMBL1179807

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100873_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100873_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100873_m2.sdf

Formula	C₂₅H₃₀N₃O₃S
MW	452.59
InChIKey	KCCOEPJIXJUDQI-UBZYETMGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	6.0281
PSA	101.52
MR	129.457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.96573
PM7_Total_Energy_ev	-5091.08486
PM7_Electronic_Energy_ev	-47063.32803
PM7_Dipole_Debye	5.52346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.734
PM7_LUMO_Energy_ev	-4.493
PM7_COSMO_Area_square_ang	466.96
PM7_COSMO_Volue_cubic_ang	551.95
PM7_Electron_Affinity_ev	4.493
PM7_Ionization_Energy_ev	11.734
PM7_Energy_Gap_ev	7.241
PM7_Global_Hardness_ev	3.6205
PM7_Global_Softness_ev	0.2762049440684988
PM7_Chemical_Potential_ev	-8.1135
PM7_Electronigativity_ev	8.1135
PM7_Back_Donation_Energy_ev	-0.905125
PM7_Electrophilicity_ev	9.091131369976523
OPENEYE_Name	2-(2,6-diisopropyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-(2-sulfamoylphenyl)acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)Nc3ccccc3S(=O)(=O)N)C(C)C
Canonical_SMILES	O=C(Nc1ccccc1S(=O)(=O)N)C[n+]1c(cc(cc1C(C)C)c1ccccc1)C(C)C
InChI	1/C25H29N3O3S/c1-17(2)22-14-20(19-10-6-5-7-11-19)15-23(18(3)4)28(22)16-25(29)27-21-12-8-9-13-24(21)32(26,30)31/h5-15,17-18H,16H2,1-4H3,(H2-,26,27,29,30,31)/p+1/fC25H30N3O3S/h27H,26H2/q+1
InChI_3D	1S/C25H29N3O3S/c1-17(2)22-14-20(19-10-6-5-7-11-19)15-23(18(3)4)28(22)16-25(29)27-21-12-8-9-13-24(21)32(26,30)31/h5-15,17-18H,16H2,1-4H3,(H2-,26,27,29,30,31)/p+1
AuxInfo	1/6/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,23,24,25,12,13,14,16,17,15,18,27,28,26,29,30,31,32/E:(1,2,3,4)(6,7)(10,11)(14,15)(17,18)(22,23)(30,31)/F:m/E:m/CRV:28+1,29-1,32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d10s11s12;d8;d9s14;s10;d11;;;;;;s18;s16s19s20;s17s21s22;d16s17s23;;s14s18;d18;;;s15s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s27;s27;s28;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;.006,7.0105,0;-.8571,7.5155,0;-.8675,-1.5077,0;.8675,-1.5077,0;.006,6.0104,0;-1.7291,7.0155,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.866,5.5104,0;-1.738,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;0,3.0104,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,2.0104,0;-4.1236,4.6424,0;-.866,4.5104,0;.866,4.5104,0;-2.7587,4.2724,0;-3.7535,6.0074,0;-3.2561,5.1399,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;.4398,7.2592,0;-.8549,8.0155,0;-1.3012,-1.259,0;1.3012,-1.259,0;.4386,5.7598,0;-2.1606,7.2681,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;.5,3.0104,0;-.5,3.0104,0;-2.1369,2.807,0;2.1369,2.807,0;-4.1251,4.1424,0;-4.5559,4.8937,0;-1.299,4.2604,0;
Duplicates	CHEMBL100873_m2;CHEMBL1179807
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100873_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100873_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100873_m2.sdf