CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105121_m2_s0_p7 (5323)

Formula C₂₄H₂₇N₄O₄S

MW 467.56

InChIKey LCHFBKHDAWJSLO-MPEZLGDQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 5.3025

PSA 150.12

MR 129.499

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.95093

PM7_Total_Energy_ev -5408.87628

PM7_Electronic_Energy_ev -49968.23834

PM7_Dipole_Debye 5.97408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.136

PM7_LUMO_Energy_ev -3.833

PM7_COSMO_Area_square_ang 434.37

PM7_COSMO_Volue_cubic_ang 544.52

PM7_Electron_Affinity_ev 3.833

PM7_Ionization_Energy_ev 11.136

PM7_Energy_Gap_ev 7.303

PM7_Global_Hardness_ev 3.6515

PM7_Global_Softness_ev 0.2738600575106121

PM7_Chemical_Potential_ev -7.4845

PM7_Electronigativity_ev 7.4845

PM7_Back_Donation_Energy_ev -0.912875

PM7_Electrophilicity_ev 7.670510783239765

OPENEYE_Name [amino-[3-[(2-methoxy-2-oxo-ethyl)-[2-[4-(2-sulfamoylphenyl)phenyl]ethyl]amino]phenyl]methylene]ammonium

SMILES c1ccc(c(c1)c2ccc(cc2)CCN(c3cccc(c3)C(=[NH2+])N)CC(=O)OC)S(=O)(=O)N

Canonical_SMILES COC(=O)CN(c1cccc(c1)C(=[NH2])N)CCc1ccc(cc1)c1ccccc1S(=O)(=O)N

InChI 1/C24H26N4O4S/c1-32-23(29)16-28(20-6-4-5-19(15-20)24(25)26)14-13-17-9-11-18(12-10-17)21-7-2-3-8-22(21)33(27,30)31/h2-12,15H,13-14,16H2,1H3,(H3,25,26)(H2,27,30,31)/p+1/fC24H27N4O4S/h25-27H2/q+1

InChI_3D 1S/C24H27N4O4S/c1-32-23(29)16-28(20-6-4-5-19(15-20)24(25)26)14-13-17-9-11-18(12-10-17)21-7-2-3-8-22(21)33(27,30)31/h2-12,15H,13-14,16,25-26H2,1H3,(H2,27,30,31)

AuxInfo 1/1/N:21,1,2,3,7,10,4,11,8,9,5,6,22,24,12,23,16,13,15,17,14,18,20,19,25,26,27,28,29,30,31,32,33/E:(9,10)(11,12)(25,26)(30,31)/F:m/E:m/CRV:33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;d5;s6;s3;s2;;s5d6;d4s13;s7d12;s8d9;d10s12;d11s14;s15;;;s16;s20;s22;d19;s19;;s17s23s24;d20;;;s20s21;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s25;/rC:;-.8675,.4975,0;9.9912,4.7258,0;.8675,.4975,0;2.3857,3.3733,0;3.2487,1.8681,0;9.9854,3.7258,0;3.2577,3.8733,0;4.1207,2.3682,0;9.1222,5.231,0;-.8675,1.5027,0;8.2503,3.731,0;2.3856,2.3732,0;.8675,1.5027,0;9.1193,3.2258,0;4.1296,3.3733,0;8.2473,4.7361,0;0,2.0104,0;9.1178,2.2258,0;7.3886,7.2387,0;8.2591,8.7361,0;5.6478,4.2438,0;7.3857,6.2387,0;6.5153,4.7413,0;9.9831,1.7245,0;8.251,1.7271,0;0,4.0104,0;7.3827,5.2387,0;6.5241,7.7412,0;-1,3.0104,0;1,3.0104,0;8.2561,7.7361,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;10.4253,4.9739,0;1.3001,.2469,0;1.953,3.6239,0;3.2465,1.3682,0;10.4177,3.4745,0;3.2577,4.3733,0;4.5523,2.1156,0;9.1251,5.731,0;-1.3012,1.7514,0;7.8172,3.481,0;8.7591,8.7346,0;7.7591,8.7376,0;8.2606,9.2361,0;5.8965,3.8101,0;5.399,4.6776,0;6.8857,6.2402,0;7.8857,6.2372,0;6.764,4.3075,0;6.2665,5.175,0;9.9823,1.2245,0;7.8184,1.9778,0;8.2503,1.2271,0;-.433,4.2604,0;.433,4.2604,0;10.4165,1.9739,0;

Duplicates CHEMBL105121_m2_s0_p7;CHEMBL1179935_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105121_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105121_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105121_m2_s0_p7.sdf

Formula	C₂₄H₂₇N₄O₄S
MW	467.56
InChIKey	LCHFBKHDAWJSLO-MPEZLGDQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	5.3025
PSA	150.12
MR	129.499
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.95093
PM7_Total_Energy_ev	-5408.87628
PM7_Electronic_Energy_ev	-49968.23834
PM7_Dipole_Debye	5.97408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.136
PM7_LUMO_Energy_ev	-3.833
PM7_COSMO_Area_square_ang	434.37
PM7_COSMO_Volue_cubic_ang	544.52
PM7_Electron_Affinity_ev	3.833
PM7_Ionization_Energy_ev	11.136
PM7_Energy_Gap_ev	7.303
PM7_Global_Hardness_ev	3.6515
PM7_Global_Softness_ev	0.2738600575106121
PM7_Chemical_Potential_ev	-7.4845
PM7_Electronigativity_ev	7.4845
PM7_Back_Donation_Energy_ev	-0.912875
PM7_Electrophilicity_ev	7.670510783239765
OPENEYE_Name	[amino-[3-[(2-methoxy-2-oxo-ethyl)-[2-[4-(2-sulfamoylphenyl)phenyl]ethyl]amino]phenyl]methylene]ammonium
SMILES	c1ccc(c(c1)c2ccc(cc2)CCN(c3cccc(c3)C(=[NH2+])N)CC(=O)OC)S(=O)(=O)N
Canonical_SMILES	COC(=O)CN(c1cccc(c1)C(=[NH2])N)CCc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChI	1/C24H26N4O4S/c1-32-23(29)16-28(20-6-4-5-19(15-20)24(25)26)14-13-17-9-11-18(12-10-17)21-7-2-3-8-22(21)33(27,30)31/h2-12,15H,13-14,16H2,1H3,(H3,25,26)(H2,27,30,31)/p+1/fC24H27N4O4S/h25-27H2/q+1
InChI_3D	1S/C24H27N4O4S/c1-32-23(29)16-28(20-6-4-5-19(15-20)24(25)26)14-13-17-9-11-18(12-10-17)21-7-2-3-8-22(21)33(27,30)31/h2-12,15H,13-14,16,25-26H2,1H3,(H2,27,30,31)
AuxInfo	1/1/N:21,1,2,3,7,10,4,11,8,9,5,6,22,24,12,23,16,13,15,17,14,18,20,19,25,26,27,28,29,30,31,32,33/E:(9,10)(11,12)(25,26)(30,31)/F:m/E:m/CRV:33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;d5;s6;s3;s2;;s5d6;d4s13;s7d12;s8d9;d10s12;d11s14;s15;;;s16;s20;s22;d19;s19;;s17s23s24;d20;;;s20s21;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s25;/rC:;-.8675,.4975,0;9.9912,4.7258,0;.8675,.4975,0;2.3857,3.3733,0;3.2487,1.8681,0;9.9854,3.7258,0;3.2577,3.8733,0;4.1207,2.3682,0;9.1222,5.231,0;-.8675,1.5027,0;8.2503,3.731,0;2.3856,2.3732,0;.8675,1.5027,0;9.1193,3.2258,0;4.1296,3.3733,0;8.2473,4.7361,0;0,2.0104,0;9.1178,2.2258,0;7.3886,7.2387,0;8.2591,8.7361,0;5.6478,4.2438,0;7.3857,6.2387,0;6.5153,4.7413,0;9.9831,1.7245,0;8.251,1.7271,0;0,4.0104,0;7.3827,5.2387,0;6.5241,7.7412,0;-1,3.0104,0;1,3.0104,0;8.2561,7.7361,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;10.4253,4.9739,0;1.3001,.2469,0;1.953,3.6239,0;3.2465,1.3682,0;10.4177,3.4745,0;3.2577,4.3733,0;4.5523,2.1156,0;9.1251,5.731,0;-1.3012,1.7514,0;7.8172,3.481,0;8.7591,8.7346,0;7.7591,8.7376,0;8.2606,9.2361,0;5.8965,3.8101,0;5.399,4.6776,0;6.8857,6.2402,0;7.8857,6.2372,0;6.764,4.3075,0;6.2665,5.175,0;9.9823,1.2245,0;7.8184,1.9778,0;8.2503,1.2271,0;-.433,4.2604,0;.433,4.2604,0;10.4165,1.9739,0;
Duplicates	CHEMBL105121_m2_s0_p7;CHEMBL1179935_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105121_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105121_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105121_m2_s0_p7.sdf