CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199504 (2542476)

Formula C₃₁H₂₉N₃O₄S

MW 539.65

InChIKey DPUXCMVAGNJWQF-UBXIPSODNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.4

logP 6.593

PSA 113.61

MR 150.572

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.84864

PM7_Total_Energy_ev -6114.57222

PM7_Electronic_Energy_ev -59799.3466

PM7_Dipole_Debye 5.55565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 519.82

PM7_COSMO_Volue_cubic_ang 655.29

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 8.978

PM7_Global_Hardness_ev 4.489

PM7_Global_Softness_ev 0.2227667631989307

PM7_Chemical_Potential_ev -5.234

PM7_Electronigativity_ev 5.234

PM7_Back_Donation_Energy_ev -1.12225

PM7_Electrophilicity_ev 3.0513205613722434

OPENEYE_Name ~{N}-[[2-[[(~{E},1~{S})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]carbamoyl]phenyl]methyl]pyridine-4-carboxamide

SMILES c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)NC(=O)c3ccccc3CNC(=O)c4ccncc4

Canonical_SMILES O=C(c1ccncc1)NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1

InChI 1/C31H29N3O4S/c35-30(25-17-20-32-21-18-25)33-23-26-11-7-8-14-29(26)31(36)34-27(16-15-24-9-3-1-4-10-24)19-22-39(37,38)28-12-5-2-6-13-28/h1-14,17-22,27H,15-16,23H2,(H,33,35)(H,34,36)/f/h33-34H

InChI_3D 1S/C31H29N3O4S/c35-30(25-17-20-32-21-18-25)33-23-26-11-7-8-14-29(26)31(36)34-27(16-15-24-9-3-1-4-10-24)19-22-39(37,38)28-12-5-2-6-13-28/h1-14,17-22,27H,15-16,23H2,(H,33,35)(H,34,36)/b22-19+/t27-/m0/s1

AuxInfo 1/1/N:1,2,4,5,7,8,6,3,10,11,12,13,14,9,28,30,15,16,24,17,18,25,29,21,20,22,31,23,19,27,26,32,33,34,36,35,37,38,39/E:(3,4)(5,6)(9,10)(12,13)(17,18)(20,21)(37,38)/F:m/E:m/CRV:39.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;s4;d5;s6;s7;d8;;;d15;s16;d9;s15d16;d10s11;d12s19;d13s14;;w24;s19;s20;s21;s22;s28;s24s30;s17d18;s27s29;s26s31;d26;d27;;;s23s25d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s24;s25;s28;s28;s29;s29;s30;s30;s31;s33;s34;/rC:9.3553,-4.2301,0;-1.1629,-5.1271,0;4.3391,-.2448,0;8.8603,-5.099,0;8.8552,-3.364,0;3.4745,.2577,0;-.6629,-5.9932,0;-.668,-4.2582,0;4.342,-1.2448,0;7.8552,-5.102,0;7.85,-3.367,0;2.604,-.2449,0;.3423,-5.9902,0;.3372,-4.2552,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4715,-1.7474,0;;7.3449,-4.236,0;2.5981,-1.25,0;.8475,-5.1212,0;3.3449,-4.2478,0;2.8475,-5.1153,0;3.4745,-2.7474,0;0,-1.75,0;6.3449,-4.239,0;1.7321,-1.75,0;5.3449,-4.2419,0;4.3449,-4.2449,0;0,2.0104,0;.866,-2.25,0;4.342,-3.2449,0;2.6099,-3.25,0;-.866,-2.25,0;1.8504,-6.1183,0;1.8445,-4.1183,0;1.8475,-5.1183,0;9.8553,-4.2286,0;-1.6629,-5.1286,0;4.7721,.0052,0;9.1123,-5.5309,0;9.1046,-2.9307,0;3.4753,.7577,0;-.9122,-6.4266,0;-.9199,-3.8263,0;4.7754,-1.4942,0;7.6077,-5.5365,0;7.6,-2.934,0;2.1717,.0064,0;.5923,-6.4232,0;.5847,-3.8207,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0936,-3.8155,0;3.0987,-5.5476,0;6.3464,-4.739,0;6.3434,-3.739,0;1.4821,-1.317,0;1.9821,-2.183,0;5.3464,-4.7419,0;5.3434,-3.7419,0;4.3464,-4.7449,0;.866,-2.75,0;4.7742,-2.9936,0;

Duplicates CHEMBL5199504

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199504.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199504.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199504.sdf

Formula	C₃₁H₂₉N₃O₄S
MW	539.65
InChIKey	DPUXCMVAGNJWQF-UBXIPSODNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.4
logP	6.593
PSA	113.61
MR	150.572
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.84864
PM7_Total_Energy_ev	-6114.57222
PM7_Electronic_Energy_ev	-59799.3466
PM7_Dipole_Debye	5.55565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	519.82
PM7_COSMO_Volue_cubic_ang	655.29
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	8.978
PM7_Global_Hardness_ev	4.489
PM7_Global_Softness_ev	0.2227667631989307
PM7_Chemical_Potential_ev	-5.234
PM7_Electronigativity_ev	5.234
PM7_Back_Donation_Energy_ev	-1.12225
PM7_Electrophilicity_ev	3.0513205613722434
OPENEYE_Name	~{N}-[[2-[[(~{E},1~{S})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]carbamoyl]phenyl]methyl]pyridine-4-carboxamide
SMILES	c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)NC(=O)c3ccccc3CNC(=O)c4ccncc4
Canonical_SMILES	O=C(c1ccncc1)NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChI	1/C31H29N3O4S/c35-30(25-17-20-32-21-18-25)33-23-26-11-7-8-14-29(26)31(36)34-27(16-15-24-9-3-1-4-10-24)19-22-39(37,38)28-12-5-2-6-13-28/h1-14,17-22,27H,15-16,23H2,(H,33,35)(H,34,36)/f/h33-34H
InChI_3D	1S/C31H29N3O4S/c35-30(25-17-20-32-21-18-25)33-23-26-11-7-8-14-29(26)31(36)34-27(16-15-24-9-3-1-4-10-24)19-22-39(37,38)28-12-5-2-6-13-28/h1-14,17-22,27H,15-16,23H2,(H,33,35)(H,34,36)/b22-19+/t27-/m0/s1
AuxInfo	1/1/N:1,2,4,5,7,8,6,3,10,11,12,13,14,9,28,30,15,16,24,17,18,25,29,21,20,22,31,23,19,27,26,32,33,34,36,35,37,38,39/E:(3,4)(5,6)(9,10)(12,13)(17,18)(20,21)(37,38)/F:m/E:m/CRV:39.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;s2;s3;s4;d5;s6;s7;d8;;;d15;s16;d9;s15d16;d10s11;d12s19;d13s14;;w24;s19;s20;s21;s22;s28;s24s30;s17d18;s27s29;s26s31;d26;d27;;;s23s25d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s24;s25;s28;s28;s29;s29;s30;s30;s31;s33;s34;/rC:9.3553,-4.2301,0;-1.1629,-5.1271,0;4.3391,-.2448,0;8.8603,-5.099,0;8.8552,-3.364,0;3.4745,.2577,0;-.6629,-5.9932,0;-.668,-4.2582,0;4.342,-1.2448,0;7.8552,-5.102,0;7.85,-3.367,0;2.604,-.2449,0;.3423,-5.9902,0;.3372,-4.2552,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4715,-1.7474,0;;7.3449,-4.236,0;2.5981,-1.25,0;.8475,-5.1212,0;3.3449,-4.2478,0;2.8475,-5.1153,0;3.4745,-2.7474,0;0,-1.75,0;6.3449,-4.239,0;1.7321,-1.75,0;5.3449,-4.2419,0;4.3449,-4.2449,0;0,2.0104,0;.866,-2.25,0;4.342,-3.2449,0;2.6099,-3.25,0;-.866,-2.25,0;1.8504,-6.1183,0;1.8445,-4.1183,0;1.8475,-5.1183,0;9.8553,-4.2286,0;-1.6629,-5.1286,0;4.7721,.0052,0;9.1123,-5.5309,0;9.1046,-2.9307,0;3.4753,.7577,0;-.9122,-6.4266,0;-.9199,-3.8263,0;4.7754,-1.4942,0;7.6077,-5.5365,0;7.6,-2.934,0;2.1717,.0064,0;.5923,-6.4232,0;.5847,-3.8207,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0936,-3.8155,0;3.0987,-5.5476,0;6.3464,-4.739,0;6.3434,-3.739,0;1.4821,-1.317,0;1.9821,-2.183,0;5.3464,-4.7419,0;5.3434,-3.7419,0;4.3464,-4.7449,0;.866,-2.75,0;4.7742,-2.9936,0;
Duplicates	CHEMBL5199504
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199504.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199504.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199504.sdf