CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194918 (2537572)

Formula C₁₈H₁₇N₃O

MW 291.35

InChIKey ULZFXKNWGSBUBO-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.6875

PSA 46.92

MR 87.1707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.0386

PM7_Total_Energy_ev -3292.84933

PM7_Electronic_Energy_ev -23658.22122

PM7_Dipole_Debye 2.64717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 328.46

PM7_COSMO_Volue_cubic_ang 360.31

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 8.065

PM7_Global_Hardness_ev 4.0325

PM7_Global_Softness_ev 0.24798512089274644

PM7_Chemical_Potential_ev -4.5745

PM7_Electronigativity_ev 4.5745

PM7_Back_Donation_Energy_ev -1.008125

PM7_Electrophilicity_ev 2.5946745505269684

OPENEYE_Name (2~{R})-2-phenyl-~{N}-(1-phenylpyrazol-3-yl)propanamide

SMILES c1ccc(cc1)C(C(=O)Nc2ccn(n2)c3ccccc3)C

Canonical_SMILES C[C@@H](C(=O)Nc1ccn(n1)c1ccccc1)c1ccccc1

InChI 1/C18H17N3O/c1-14(15-8-4-2-5-9-15)18(22)19-17-12-13-21(20-17)16-10-6-3-7-11-16/h2-14H,1H3,(H,19,20,22)/f/h19H

InChI_3D 1S/C18H17N3O/c1-14(15-8-4-2-5-9-15)18(22)19-17-12-13-21(20-17)16-10-6-3-7-11-16/h2-14H,1H3,(H,19,20,22)/t14-/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,9,10,11,12,18,13,14,15,16,21,19,20,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;s11;;;s13s16s17;d15;s12s14s19;s15s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s21;/rC:-5.994,3.7077,0;4.1777,1.8781,0;-5.2531,4.3793,0;-5.7885,2.729,0;3.9712,.8996,0;3.4374,2.5504,0;-4.2969,4.069,0;-4.8324,2.4187,0;3.0148,.5903,0;2.4809,2.2411,0;;1.0015,0,0;-4.0818,3.0872,0;2.2648,1.2595,0;-.3065,.9518,0;-1.466,2.2385,0;-2.1086,3.4983,0;-2.4172,2.5471,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-.7231,2.9079,0;-6.4696,3.862,0;4.6534,2.0319,0;-5.3579,4.8682,0;-6.1605,2.3948,0;4.3428,.565,0;3.5427,3.0392,0;-3.9265,4.4049,0;-4.7297,1.9294,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.5841,3.6526,0;-1.633,3.344,0;-1.9542,3.9739,0;-2.5715,2.0715,0;-1.6291,.9257,0;

Duplicates CHEMBL5194918;CHEMBL5199478

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194918.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194918.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194918.sdf

Formula	C₁₈H₁₇N₃O
MW	291.35
InChIKey	ULZFXKNWGSBUBO-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.6875
PSA	46.92
MR	87.1707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.0386
PM7_Total_Energy_ev	-3292.84933
PM7_Electronic_Energy_ev	-23658.22122
PM7_Dipole_Debye	2.64717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	328.46
PM7_COSMO_Volue_cubic_ang	360.31
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	8.065
PM7_Global_Hardness_ev	4.0325
PM7_Global_Softness_ev	0.24798512089274644
PM7_Chemical_Potential_ev	-4.5745
PM7_Electronigativity_ev	4.5745
PM7_Back_Donation_Energy_ev	-1.008125
PM7_Electrophilicity_ev	2.5946745505269684
OPENEYE_Name	(2~{R})-2-phenyl-~{N}-(1-phenylpyrazol-3-yl)propanamide
SMILES	c1ccc(cc1)C(C(=O)Nc2ccn(n2)c3ccccc3)C
Canonical_SMILES	C[C@@H](C(=O)Nc1ccn(n1)c1ccccc1)c1ccccc1
InChI	1/C18H17N3O/c1-14(15-8-4-2-5-9-15)18(22)19-17-12-13-21(20-17)16-10-6-3-7-11-16/h2-14H,1H3,(H,19,20,22)/f/h19H
InChI_3D	1S/C18H17N3O/c1-14(15-8-4-2-5-9-15)18(22)19-17-12-13-21(20-17)16-10-6-3-7-11-16/h2-14H,1H3,(H,19,20,22)/t14-/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,9,10,11,12,18,13,14,15,16,21,19,20,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;s11;;;s13s16s17;d15;s12s14s19;s15s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s21;/rC:-5.994,3.7077,0;4.1777,1.8781,0;-5.2531,4.3793,0;-5.7885,2.729,0;3.9712,.8996,0;3.4374,2.5504,0;-4.2969,4.069,0;-4.8324,2.4187,0;3.0148,.5903,0;2.4809,2.2411,0;;1.0015,0,0;-4.0818,3.0872,0;2.2648,1.2595,0;-.3065,.9518,0;-1.466,2.2385,0;-2.1086,3.4983,0;-2.4172,2.5471,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-.7231,2.9079,0;-6.4696,3.862,0;4.6534,2.0319,0;-5.3579,4.8682,0;-6.1605,2.3948,0;4.3428,.565,0;3.5427,3.0392,0;-3.9265,4.4049,0;-4.7297,1.9294,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.5841,3.6526,0;-1.633,3.344,0;-1.9542,3.9739,0;-2.5715,2.0715,0;-1.6291,.9257,0;
Duplicates	CHEMBL5194918;CHEMBL5199478
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194918.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194918.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194918.sdf