CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105121_m2_s0_p0 (5322)

Formula C₂₄H₂₆N₄O₄S

MW 466.55

InChIKey LCHFBKHDAWJSLO-SWDLBDEMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 5.0883

PSA 147.95

MR 128.537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.02635

PM7_Total_Energy_ev -5400.44289

PM7_Electronic_Energy_ev -47410.10274

PM7_Dipole_Debye 6.95293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 458.68

PM7_COSMO_Volue_cubic_ang 552.55

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -4.471

PM7_Electronigativity_ev 4.471

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 2.4856803034071127

OPENEYE_Name methyl 2-[3-carbamimidoyl-~{N}-[2-[4-(2-sulfamoylphenyl)phenyl]ethyl]anilino]acetate

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

Canonical_SMILES COC(=O)CN(c1cccc(c1)C(=N)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)/f/h25H,26-27H2

InChI_3D 1S/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)

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:(9,10)(11,12)(30,31)/CRV:33.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;d5;s6;s3;s2;;s5d6;d4s13;s7d12;s8d9;d10s12;d11s14;s15;;;s16;s20;s22;w19;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;/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;

Duplicates CHEMBL105121_m2_s0_p0;CHEMBL1179935_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105121_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105121_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105121_m2_s0_p0.sdf

Formula	C₂₄H₂₆N₄O₄S
MW	466.55
InChIKey	LCHFBKHDAWJSLO-SWDLBDEMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	5.0883
PSA	147.95
MR	128.537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.02635
PM7_Total_Energy_ev	-5400.44289
PM7_Electronic_Energy_ev	-47410.10274
PM7_Dipole_Debye	6.95293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	458.68
PM7_COSMO_Volue_cubic_ang	552.55
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-4.471
PM7_Electronigativity_ev	4.471
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	2.4856803034071127
OPENEYE_Name	methyl 2-[3-carbamimidoyl-~{N}-[2-[4-(2-sulfamoylphenyl)phenyl]ethyl]anilino]acetate
SMILES	c1ccc(c(c1)c2ccc(cc2)CCN(c3cccc(c3)C(=N)N)CC(=O)OC)S(=O)(=O)N
Canonical_SMILES	COC(=O)CN(c1cccc(c1)C(=N)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)/f/h25H,26-27H2
InChI_3D	1S/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)
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:(9,10)(11,12)(30,31)/CRV:33.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;d5;s6;s3;s2;;s5d6;d4s13;s7d12;s8d9;d10s12;d11s14;s15;;;s16;s20;s22;w19;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;/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;
Duplicates	CHEMBL105121_m2_s0_p0;CHEMBL1179935_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105121_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105121_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105121_m2_s0_p0.sdf