CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187427 (2529340)

Formula C₁₉H₂₂N₆O₂

MW 366.42

InChIKey LXEWAPDCRPSDCH-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 2.2177

PSA 95.91

MR 105.14

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.03136

PM7_Total_Energy_ev -4337.45615

PM7_Electronic_Energy_ev -35223.7034

PM7_Dipole_Debye 8.06823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 387.06

PM7_COSMO_Volue_cubic_ang 439.53

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 7.363

PM7_Global_Hardness_ev 3.6815

PM7_Global_Softness_ev 0.2716284123319299

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -0.920375

PM7_Electrophilicity_ev 3.009718355289963

OPENEYE_Name 4-(dimethylamino)-~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]benzamide

SMILES c1cc(ccc1C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C)N(C)C

Canonical_SMILES CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1ccc(cc1)N(C)C)C

InChI 1/C19H22N6O2/c1-5-14-11-17(26)22-19(20-14)25-16(10-12(2)23-25)21-18(27)13-6-8-15(9-7-13)24(3)4/h6-11H,5H2,1-4H3,(H,21,27)(H,20,22,26)/f/h21-22H

InChI_3D 1S/C19H22N6O2/c1-5-14-11-17(26)22-19(20-14)25-16(10-12(2)23-25)21-18(27)13-6-8-15(9-7-13)24(3)4/h6-11H,5H2,1-4H3,(H,21,27)(H,20,22,26)

AuxInfo 1/1/N:16,15,17,18,19,1,2,3,4,5,10,8,6,11,7,9,12,14,13,21,24,23,20,25,22,26,27/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;d10;s10;;s6;s8;;;;s11s16;d8;s11d13;s9s13s20;s12s13;s9s14;s7s17s18;d12;d14;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;/rC:4.1292,-1.8407,0;5.8274,-1.4852,0;4.3352,-2.8246,0;6.0334,-2.4691,0;4.1898,1.8349,0;4.8764,-1.176,0;5.2883,-3.1438,0;3.6913,2.7017,0;3.5165,1.0935,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;4.6715,-.1972,0;4.1023,3.6133,0;.8674,-2.4976,0;4.748,-4.7894,0;6.4433,-4.4345,0;.8674,-1.4976,0;2.7112,2.5013,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;3.7214,.1147,0;5.4932,-4.1225,0;-.8675,1.5026,0;5.4167,.4696,0;3.6544,-1.684,0;6.1995,-1.1513,0;3.9616,-3.1569,0;6.5089,-2.6237,0;4.6869,1.7811,0;-.4327,-.2506,0;4.5581,3.4078,0;3.6465,3.8188,0;4.3078,4.0691,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;4.4146,-4.4168,0;5.0814,-5.162,0;4.3754,-5.1228,0;6.2873,-4.9095,0;6.5993,-3.9594,0;6.9183,-4.5905,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;3.3488,-.2187,0;

Duplicates CHEMBL5187427

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187427.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187427.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187427.sdf

Formula	C₁₉H₂₂N₆O₂
MW	366.42
InChIKey	LXEWAPDCRPSDCH-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	2.2177
PSA	95.91
MR	105.14
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.03136
PM7_Total_Energy_ev	-4337.45615
PM7_Electronic_Energy_ev	-35223.7034
PM7_Dipole_Debye	8.06823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	387.06
PM7_COSMO_Volue_cubic_ang	439.53
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	7.363
PM7_Global_Hardness_ev	3.6815
PM7_Global_Softness_ev	0.2716284123319299
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-0.920375
PM7_Electrophilicity_ev	3.009718355289963
OPENEYE_Name	4-(dimethylamino)-~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C)N(C)C
Canonical_SMILES	CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1ccc(cc1)N(C)C)C
InChI	1/C19H22N6O2/c1-5-14-11-17(26)22-19(20-14)25-16(10-12(2)23-25)21-18(27)13-6-8-15(9-7-13)24(3)4/h6-11H,5H2,1-4H3,(H,21,27)(H,20,22,26)/f/h21-22H
InChI_3D	1S/C19H22N6O2/c1-5-14-11-17(26)22-19(20-14)25-16(10-12(2)23-25)21-18(27)13-6-8-15(9-7-13)24(3)4/h6-11H,5H2,1-4H3,(H,21,27)(H,20,22,26)
AuxInfo	1/1/N:16,15,17,18,19,1,2,3,4,5,10,8,6,11,7,9,12,14,13,21,24,23,20,25,22,26,27/E:(3,4)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;;d10;s10;;s6;s8;;;;s11s16;d8;s11d13;s9s13s20;s12s13;s9s14;s7s17s18;d12;d14;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;/rC:4.1292,-1.8407,0;5.8274,-1.4852,0;4.3352,-2.8246,0;6.0334,-2.4691,0;4.1898,1.8349,0;4.8764,-1.176,0;5.2883,-3.1438,0;3.6913,2.7017,0;3.5165,1.0935,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;4.6715,-.1972,0;4.1023,3.6133,0;.8674,-2.4976,0;4.748,-4.7894,0;6.4433,-4.4345,0;.8674,-1.4976,0;2.7112,2.5013,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;3.7214,.1147,0;5.4932,-4.1225,0;-.8675,1.5026,0;5.4167,.4696,0;3.6544,-1.684,0;6.1995,-1.1513,0;3.9616,-3.1569,0;6.5089,-2.6237,0;4.6869,1.7811,0;-.4327,-.2506,0;4.5581,3.4078,0;3.6465,3.8188,0;4.3078,4.0691,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;4.4146,-4.4168,0;5.0814,-5.162,0;4.3754,-5.1228,0;6.2873,-4.9095,0;6.5993,-3.9594,0;6.9183,-4.5905,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;3.3488,-.2187,0;
Duplicates	CHEMBL5187427
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187427.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187427.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187427.sdf