CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112433 (13633)

Formula C₂₁H₂₀N₄O₂

MW 360.41

InChIKey HHYDLEDJMDNGIO-HRCHMLQTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 4.0075

PSA 100.87

MR 103.384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.54121

PM7_Total_Energy_ev -4183.35426

PM7_Electronic_Energy_ev -31317.12534

PM7_Dipole_Debye 4.49888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 398.01

PM7_COSMO_Volue_cubic_ang 436.05

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.204

PM7_Global_Hardness_ev 4.102

PM7_Global_Softness_ev 0.24378352023403219

PM7_Chemical_Potential_ev -4.887

PM7_Electronigativity_ev 4.887

PM7_Back_Donation_Energy_ev -1.0255

PM7_Electrophilicity_ev 2.911112749878108

OPENEYE_Name 4-[4-[2-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2-oxo-ethyl]phenyl]benzamide

SMILES c1cc(ccc1c2ccc(cc2)CC(=O)Nc3cc([nH]n3)C4CC4)C(=O)N

Canonical_SMILES O=C(Nc1n[nH]c(c1)C1CC1)Cc1ccc(cc1)c1ccc(cc1)C(=O)N

InChI 1/C21H20N4O2/c22-21(27)17-9-5-15(6-10-17)14-3-1-13(2-4-14)11-20(26)23-19-12-18(24-25-19)16-7-8-16/h1-6,9-10,12,16H,7-8,11H2,(H2,22,27)(H2,23,24,25,26)/f/h23-24H,22H2

InChI_3D 1S/C21H20N4O2/c22-21(27)17-9-5-15(6-10-17)14-3-1-13(2-4-14)11-20(26)23-19-12-18(24-25-19)16-7-8-16/h1-6,9-10,12,16H,7-8,11H2,(H2,22,27)(H2,23,24,25,26)

AuxInfo 1/1/N:7,8,3,4,1,2,18,19,5,6,21,9,13,11,10,20,12,14,15,17,16,24,25,23,22,27,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4s10;s5d6;s7d8;d9;s9;s12;;;s18;s14s18s19;s13s17;d15;s14s22;s16;s15s17;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s21;s21;s23;s24;s24;s25;/rC:-6.4373,4.7635,0;-6.9728,3.1132,0;-5.0751,2.4975,0;-4.5397,4.1478,0;-7.3934,5.0737,0;-7.9289,3.4234,0;-4.119,2.1873,0;-3.5835,3.8376,0;;-6.2318,3.7848,0;-5.2806,3.4762,0;-8.1441,4.4053,0;-3.3684,2.8557,0;1.0015,0,0;-.3065,.9518,0;-9.0953,4.7139,0;-1.466,2.2385,0;.892,-1.5301,0;1.8619,-1.7735,0;1.5883,-.8097,0;-2.4172,2.5471,0;.5008,1.5426,0;1.3133,.9518,0;-9.3036,5.692,0;-1.2577,1.2604,0;-9.8381,4.0445,0;-.7231,2.9079,0;-6.0654,5.0977,0;-6.8679,2.6243,0;-5.4471,2.1633,0;-4.6445,4.6367,0;-7.4961,5.5631,0;-8.2993,3.0876,0;-4.0163,1.6979,0;-3.2131,4.1734,0;-.2944,-.4041,0;.6881,-1.9866,0;.4777,-1.2501,0;2.3593,-1.7224,0;1.8261,-2.2722,0;2.0381,-.5914,0;-2.5715,2.0715,0;-2.2629,3.0227,0;1.789,1.1056,0;-8.9321,6.0267,0;-9.7792,5.8463,0;-1.6291,.9257,0;

Duplicates CHEMBL112433

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112433.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112433.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112433.sdf

Formula	C₂₁H₂₀N₄O₂
MW	360.41
InChIKey	HHYDLEDJMDNGIO-HRCHMLQTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	4.0075
PSA	100.87
MR	103.384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.54121
PM7_Total_Energy_ev	-4183.35426
PM7_Electronic_Energy_ev	-31317.12534
PM7_Dipole_Debye	4.49888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	398.01
PM7_COSMO_Volue_cubic_ang	436.05
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.204
PM7_Global_Hardness_ev	4.102
PM7_Global_Softness_ev	0.24378352023403219
PM7_Chemical_Potential_ev	-4.887
PM7_Electronigativity_ev	4.887
PM7_Back_Donation_Energy_ev	-1.0255
PM7_Electrophilicity_ev	2.911112749878108
OPENEYE_Name	4-[4-[2-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2-oxo-ethyl]phenyl]benzamide
SMILES	c1cc(ccc1c2ccc(cc2)CC(=O)Nc3cc([nH]n3)C4CC4)C(=O)N
Canonical_SMILES	O=C(Nc1n[nH]c(c1)C1CC1)Cc1ccc(cc1)c1ccc(cc1)C(=O)N
InChI	1/C21H20N4O2/c22-21(27)17-9-5-15(6-10-17)14-3-1-13(2-4-14)11-20(26)23-19-12-18(24-25-19)16-7-8-16/h1-6,9-10,12,16H,7-8,11H2,(H2,22,27)(H2,23,24,25,26)/f/h23-24H,22H2
InChI_3D	1S/C21H20N4O2/c22-21(27)17-9-5-15(6-10-17)14-3-1-13(2-4-14)11-20(26)23-19-12-18(24-25-19)16-7-8-16/h1-6,9-10,12,16H,7-8,11H2,(H2,22,27)(H2,23,24,25,26)
AuxInfo	1/1/N:7,8,3,4,1,2,18,19,5,6,21,9,13,11,10,20,12,14,15,17,16,24,25,23,22,27,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4s10;s5d6;s7d8;d9;s9;s12;;;s18;s14s18s19;s13s17;d15;s14s22;s16;s15s17;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s21;s21;s23;s24;s24;s25;/rC:-6.4373,4.7635,0;-6.9728,3.1132,0;-5.0751,2.4975,0;-4.5397,4.1478,0;-7.3934,5.0737,0;-7.9289,3.4234,0;-4.119,2.1873,0;-3.5835,3.8376,0;;-6.2318,3.7848,0;-5.2806,3.4762,0;-8.1441,4.4053,0;-3.3684,2.8557,0;1.0015,0,0;-.3065,.9518,0;-9.0953,4.7139,0;-1.466,2.2385,0;.892,-1.5301,0;1.8619,-1.7735,0;1.5883,-.8097,0;-2.4172,2.5471,0;.5008,1.5426,0;1.3133,.9518,0;-9.3036,5.692,0;-1.2577,1.2604,0;-9.8381,4.0445,0;-.7231,2.9079,0;-6.0654,5.0977,0;-6.8679,2.6243,0;-5.4471,2.1633,0;-4.6445,4.6367,0;-7.4961,5.5631,0;-8.2993,3.0876,0;-4.0163,1.6979,0;-3.2131,4.1734,0;-.2944,-.4041,0;.6881,-1.9866,0;.4777,-1.2501,0;2.3593,-1.7224,0;1.8261,-2.2722,0;2.0381,-.5914,0;-2.5715,2.0715,0;-2.2629,3.0227,0;1.789,1.1056,0;-8.9321,6.0267,0;-9.7792,5.8463,0;-1.6291,.9257,0;
Duplicates	CHEMBL112433
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112433.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112433.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112433.sdf