CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102793_m2 (2908)

Formula C₂₅H₃₀N₃O₃S

MW 452.59

InChIKey NYIFIKNOZGTTCF-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 4.48

logP 6.0281

PSA 101.52

MR 129.457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.17228

PM7_Total_Energy_ev -5090.795

PM7_Electronic_Energy_ev -46473.89183

PM7_Dipole_Debye 12.85299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.781

PM7_LUMO_Energy_ev -4.627

PM7_COSMO_Area_square_ang 471.32

PM7_COSMO_Volue_cubic_ang 552.98

PM7_Electron_Affinity_ev 4.627

PM7_Ionization_Energy_ev 11.781

PM7_Energy_Gap_ev 7.154

PM7_Global_Hardness_ev 3.577

PM7_Global_Softness_ev 0.2795638803466592

PM7_Chemical_Potential_ev -8.204

PM7_Electronigativity_ev 8.204

PM7_Back_Donation_Energy_ev -0.89425

PM7_Electrophilicity_ev 9.408109589041096

OPENEYE_Name 2-(2,6-diisopropyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-(3-sulfamoylphenyl)acetamide

SMILES c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)Nc3cccc(c3)S(=O)(=O)N)C(C)C

Canonical_SMILES O=C(C[n+]1c(cc(cc1C(C)C)c1ccccc1)C(C)C)Nc1cccc(c1)S(=O)(=O)N

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

AuxInfo 1/6/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,23,24,25,12,13,14,15,16,17,18,27,28,26,29,30,31,32/E:(1,2,3,4)(6,7)(9,10)(13,14)(17,18)(23,24)(30,31)/F:m/E:m/CRV:28+1,29-1,32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;d9s10s12;s7d11;d8s11;s9;d10;;;;;;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;-1.7357,7.7617,0;-.8675,-1.5077,0;.8675,-1.5077,0;-1.7314,6.7617,0;-.8659,8.2656,0;-.8675,.4975,0;.8675,.4975,0;.0038,6.7643,0;0,-1,0;;-.866,6.2604,0;.0082,7.7694,0;-.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;1.7388,8.7719,0;-.866,4.5104,0;.866,4.5104,0;.3723,9.136,0;1.3748,7.4054,0;.8735,8.2707,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-2.1694,8.0104,0;-1.3012,-1.259,0;1.3012,-1.259,0;-2.164,6.511,0;-.8681,8.7656,0;-1.3001,.2469,0;1.3001,.2469,0;.4364,6.5136,0;-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;1.7381,9.2719,0;2.1722,8.5225,0;-1.299,4.2604,0;

Duplicates CHEMBL102793_m2;CHEMBL1179857

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102793_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102793_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102793_m2.sdf

Formula	C₂₅H₃₀N₃O₃S
MW	452.59
InChIKey	NYIFIKNOZGTTCF-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	4.48
logP	6.0281
PSA	101.52
MR	129.457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.17228
PM7_Total_Energy_ev	-5090.795
PM7_Electronic_Energy_ev	-46473.89183
PM7_Dipole_Debye	12.85299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.781
PM7_LUMO_Energy_ev	-4.627
PM7_COSMO_Area_square_ang	471.32
PM7_COSMO_Volue_cubic_ang	552.98
PM7_Electron_Affinity_ev	4.627
PM7_Ionization_Energy_ev	11.781
PM7_Energy_Gap_ev	7.154
PM7_Global_Hardness_ev	3.577
PM7_Global_Softness_ev	0.2795638803466592
PM7_Chemical_Potential_ev	-8.204
PM7_Electronigativity_ev	8.204
PM7_Back_Donation_Energy_ev	-0.89425
PM7_Electrophilicity_ev	9.408109589041096
OPENEYE_Name	2-(2,6-diisopropyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-(3-sulfamoylphenyl)acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)Nc3cccc(c3)S(=O)(=O)N)C(C)C
Canonical_SMILES	O=C(C[n+]1c(cc(cc1C(C)C)c1ccccc1)C(C)C)Nc1cccc(c1)S(=O)(=O)N
InChI	1/C25H29N3O3S/c1-17(2)23-13-20(19-9-6-5-7-10-19)14-24(18(3)4)28(23)16-25(29)27-21-11-8-12-22(15-21)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)23-13-20(19-9-6-5-7-10-19)14-24(18(3)4)28(23)16-25(29)27-21-11-8-12-22(15-21)32(26,30)31/h5-15,17-18H,16H2,1-4H3,(H2-,26,27,29,30,31)/p+1
AuxInfo	1/6/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,23,24,25,12,13,14,15,16,17,18,27,28,26,29,30,31,32/E:(1,2,3,4)(6,7)(9,10)(13,14)(17,18)(23,24)(30,31)/F:m/E:m/CRV:28+1,29-1,32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;d9s10s12;s7d11;d8s11;s9;d10;;;;;;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;-1.7357,7.7617,0;-.8675,-1.5077,0;.8675,-1.5077,0;-1.7314,6.7617,0;-.8659,8.2656,0;-.8675,.4975,0;.8675,.4975,0;.0038,6.7643,0;0,-1,0;;-.866,6.2604,0;.0082,7.7694,0;-.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;1.7388,8.7719,0;-.866,4.5104,0;.866,4.5104,0;.3723,9.136,0;1.3748,7.4054,0;.8735,8.2707,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-2.1694,8.0104,0;-1.3012,-1.259,0;1.3012,-1.259,0;-2.164,6.511,0;-.8681,8.7656,0;-1.3001,.2469,0;1.3001,.2469,0;.4364,6.5136,0;-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;1.7381,9.2719,0;2.1722,8.5225,0;-1.299,4.2604,0;
Duplicates	CHEMBL102793_m2;CHEMBL1179857
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102793_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102793_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102793_m2.sdf