CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101654_s0_p0 (1769)

Formula C₂₅H₂₇N₅O₄S

MW 493.58

InChIKey APAWDSLNWRMJAD-LDJZLQIANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 5.7232

PSA 176.61

MR 135.387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.34156

PM7_Total_Energy_ev -5723.97549

PM7_Electronic_Energy_ev -50498.77631

PM7_Dipole_Debye 6.32132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 491.12

PM7_COSMO_Volue_cubic_ang 580.35

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -5.015

PM7_Electronigativity_ev 5.015

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 2.996214558017632

OPENEYE_Name 3-carbamimidoyl-~{N}-[(1~{R})-2-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]propyl]benzamide

SMILES c1ccc(c(c1)c2ccc(cc2)NC(=O)C(C(C)C)NC(=O)c3cccc(c3)C(=N)N)S(=O)(=O)N

Canonical_SMILES CC([C@H](C(=O)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N)NC(=O)c1cccc(c1)C(=N)N)C

InChI 1/C25H27N5O4S/c1-15(2)22(30-24(31)18-7-5-6-17(14-18)23(26)27)25(32)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)35(28,33)34/h3-15,22H,1-2H3,(H3,26,27)(H,29,32)(H,30,31)(H2,28,33,34)/f/h26,29-30H,27-28H2

InChI_3D 1S/C25H27N5O4S/c1-15(2)22(30-24(31)18-7-5-6-17(14-18)23(26)27)25(32)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)35(28,33)34/h3-15,22H,1-2H3,(H3,26,27)(H,29,32)(H,30,31)(H2,28,33,34)/t22-/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,7,8,4,11,5,6,9,10,12,25,13,15,16,17,14,18,24,19,20,21,26,27,28,29,30,31,32,33,34,35/E:(1,2)(10,11)(12,13)(26,27)(33,34)/F:m/E:(1,2)(10,11)(12,13)(33,34)/CRV:35.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;;;;s21;s22s23s24;w19;s19;;s17s21;s20s24;d20;d21;;;s18s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s27;s28;s28;s29;s30;/rC:;-.8675,.4975,0;4.7317,7.3461,0;.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;5.2368,8.2092,0;5.2317,6.4741,0;4.1207,2.3682,0;3.2577,3.8733,0;-.8675,1.5027,0;6.7368,7.3371,0;2.3856,2.3732,0;.8675,1.5027,0;6.2368,8.2091,0;6.2368,6.4652,0;4.1296,3.3733,0;0,2.0104,0;6.7381,9.0744,0;6.7343,5.5977,0;5.8617,3.3682,0;8.0941,3.4956,0;8.4642,4.8605,0;6.7292,3.8656,0;7.5967,4.3631,0;7.7381,9.0729,0;6.2394,9.9412,0;0,4.0104,0;4.9971,3.8707,0;6.2317,4.7331,0;7.7343,5.5947,0;5.8587,2.3682,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;4.2317,7.3483,0;1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;4.9881,8.6429,0;4.9792,6.0425,0;4.5523,2.1156,0;3.2577,4.3733,0;-1.3012,1.7514,0;7.2368,7.3371,0;7.6604,3.2468,0;8.5279,3.7443,0;8.3428,3.0618,0;8.7129,4.4268,0;8.2154,5.2943,0;8.8979,5.1092,0;6.9779,3.4319,0;7.348,4.7968,0;7.9888,9.5055,0;5.7394,9.9419,0;6.4901,10.3738,0;-.433,4.2604,0;.433,4.2604,0;4.9986,4.3707,0;5.7317,4.7346,0;

Duplicates CHEMBL101654_s0_p0;CHEMBL330207_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101654_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101654_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101654_s0_p0.sdf

Formula	C₂₅H₂₇N₅O₄S
MW	493.58
InChIKey	APAWDSLNWRMJAD-LDJZLQIANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	5.7232
PSA	176.61
MR	135.387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.34156
PM7_Total_Energy_ev	-5723.97549
PM7_Electronic_Energy_ev	-50498.77631
PM7_Dipole_Debye	6.32132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	491.12
PM7_COSMO_Volue_cubic_ang	580.35
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-5.015
PM7_Electronigativity_ev	5.015
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	2.996214558017632
OPENEYE_Name	3-carbamimidoyl-~{N}-[(1~{R})-2-methyl-1-[[4-(2-sulfamoylphenyl)phenyl]carbamoyl]propyl]benzamide
SMILES	c1ccc(c(c1)c2ccc(cc2)NC(=O)C(C(C)C)NC(=O)c3cccc(c3)C(=N)N)S(=O)(=O)N
Canonical_SMILES	CC([C@H](C(=O)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N)NC(=O)c1cccc(c1)C(=N)N)C
InChI	1/C25H27N5O4S/c1-15(2)22(30-24(31)18-7-5-6-17(14-18)23(26)27)25(32)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)35(28,33)34/h3-15,22H,1-2H3,(H3,26,27)(H,29,32)(H,30,31)(H2,28,33,34)/f/h26,29-30H,27-28H2
InChI_3D	1S/C25H27N5O4S/c1-15(2)22(30-24(31)18-7-5-6-17(14-18)23(26)27)25(32)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)35(28,33)34/h3-15,22H,1-2H3,(H3,26,27)(H,29,32)(H,30,31)(H2,28,33,34)/t22-/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,7,8,4,11,5,6,9,10,12,25,13,15,16,17,14,18,24,19,20,21,26,27,28,29,30,31,32,33,34,35/E:(1,2)(10,11)(12,13)(26,27)(33,34)/F:m/E:(1,2)(10,11)(12,13)(33,34)/CRV:35.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;;;;s21;s22s23s24;w19;s19;;s17s21;s20s24;d20;d21;;;s18s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s27;s28;s28;s29;s30;/rC:;-.8675,.4975,0;4.7317,7.3461,0;.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;5.2368,8.2092,0;5.2317,6.4741,0;4.1207,2.3682,0;3.2577,3.8733,0;-.8675,1.5027,0;6.7368,7.3371,0;2.3856,2.3732,0;.8675,1.5027,0;6.2368,8.2091,0;6.2368,6.4652,0;4.1296,3.3733,0;0,2.0104,0;6.7381,9.0744,0;6.7343,5.5977,0;5.8617,3.3682,0;8.0941,3.4956,0;8.4642,4.8605,0;6.7292,3.8656,0;7.5967,4.3631,0;7.7381,9.0729,0;6.2394,9.9412,0;0,4.0104,0;4.9971,3.8707,0;6.2317,4.7331,0;7.7343,5.5947,0;5.8587,2.3682,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;4.2317,7.3483,0;1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;4.9881,8.6429,0;4.9792,6.0425,0;4.5523,2.1156,0;3.2577,4.3733,0;-1.3012,1.7514,0;7.2368,7.3371,0;7.6604,3.2468,0;8.5279,3.7443,0;8.3428,3.0618,0;8.7129,4.4268,0;8.2154,5.2943,0;8.8979,5.1092,0;6.9779,3.4319,0;7.348,4.7968,0;7.9888,9.5055,0;5.7394,9.9419,0;6.4901,10.3738,0;-.433,4.2604,0;.433,4.2604,0;4.9986,4.3707,0;5.7317,4.7346,0;
Duplicates	CHEMBL101654_s0_p0;CHEMBL330207_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101654_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101654_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101654_s0_p0.sdf