CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185968 (2527789)

Formula C₁₆H₁₉N₃O

MW 269.35

InChIKey ABYCARKCEKUPKM-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 3.7827

PSA 57.78

MR 79.6889

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.94992

PM7_Total_Energy_ev -3075.34893

PM7_Electronic_Energy_ev -21314.31131

PM7_Dipole_Debye 1.80503

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -0.263

PM7_COSMO_Area_square_ang 305.11

PM7_COSMO_Volue_cubic_ang 333.19

PM7_Electron_Affinity_ev 0.263

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 2.3697402906838216

OPENEYE_Name ~{N}-(4-cyclohexylphenyl)-1~{H}-pyrazole-4-carboxamide

SMILES c1cc(ccc1C2CCCCC2)NC(=O)c3cn[nH]c3

Canonical_SMILES O=C(c1c[nH]nc1)Nc1ccc(cc1)C1CCCCC1

InChI 1/C16H19N3O/c20-16(14-10-17-18-11-14)19-15-8-6-13(7-9-15)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C16H19N3O/c20-16(14-10-17-18-11-14)19-15-8-6-13(7-9-15)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,17,18)(H,19,20)

AuxInfo 1/1/N:11,12,13,14,15,1,2,3,4,5,6,16,8,7,9,10,17,18,19,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)/F:11,12,13,14,15,1,2,3,4,6,5,16,8,7,9,10,18,17,19,20/E:(2,3)(4,5)(6,7)(8,9)/rA:39nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5d6;s1d2;s3d4;s7;;s11;s11;s12;s13;s8s14s15;d5;s6s17;s9s10;d10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;/rC:-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-.3065,.9518,0;1.0015,0,0;;-1.956,-4.1555,0;-.7722,-2.5306,0;-.5888,-.8082,0;-4.9387,-6.0499,0;-4.6627,-5.0887,0;-4.2485,-6.7735,0;-3.6866,-4.8487,0;-3.2724,-6.5335,0;-2.9865,-5.5699,0;.5008,1.5426,0;1.3133,.9518,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;.1271,-3.5061,0;-.7821,1.1061,0;1.2949,-.4049,0;-5.2343,-6.4531,0;-5.3876,-5.8296,0;-5.1599,-5.0357,0;-4.6964,-4.5898,0;-4.0471,-7.2311,0;-4.6645,-7.0509,0;-3.8893,-4.3916,0;-3.2722,-4.5688,0;-2.7755,-6.5894,0;-3.2401,-7.0325,0;-2.5382,-5.7914,0;1.789,1.1056,0;.3139,-1.7752,0;

Duplicates CHEMBL5185968

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185968.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185968.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185968.sdf

Formula	C₁₆H₁₉N₃O
MW	269.35
InChIKey	ABYCARKCEKUPKM-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	3.7827
PSA	57.78
MR	79.6889
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.94992
PM7_Total_Energy_ev	-3075.34893
PM7_Electronic_Energy_ev	-21314.31131
PM7_Dipole_Debye	1.80503
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-0.263
PM7_COSMO_Area_square_ang	305.11
PM7_COSMO_Volue_cubic_ang	333.19
PM7_Electron_Affinity_ev	0.263
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	2.3697402906838216
OPENEYE_Name	~{N}-(4-cyclohexylphenyl)-1~{H}-pyrazole-4-carboxamide
SMILES	c1cc(ccc1C2CCCCC2)NC(=O)c3cn[nH]c3
Canonical_SMILES	O=C(c1c[nH]nc1)Nc1ccc(cc1)C1CCCCC1
InChI	1/C16H19N3O/c20-16(14-10-17-18-11-14)19-15-8-6-13(7-9-15)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C16H19N3O/c20-16(14-10-17-18-11-14)19-15-8-6-13(7-9-15)12-4-2-1-3-5-12/h6-12H,1-5H2,(H,17,18)(H,19,20)
AuxInfo	1/1/N:11,12,13,14,15,1,2,3,4,5,6,16,8,7,9,10,17,18,19,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)/F:11,12,13,14,15,1,2,3,4,6,5,16,8,7,9,10,18,17,19,20/E:(2,3)(4,5)(6,7)(8,9)/rA:39nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5d6;s1d2;s3d4;s7;;s11;s11;s12;s13;s8s14s15;d5;s6s17;s9s10;d10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;/rC:-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;-.3065,.9518,0;1.0015,0,0;;-1.956,-4.1555,0;-.7722,-2.5306,0;-.5888,-.8082,0;-4.9387,-6.0499,0;-4.6627,-5.0887,0;-4.2485,-6.7735,0;-3.6866,-4.8487,0;-3.2724,-6.5335,0;-2.9865,-5.5699,0;.5008,1.5426,0;1.3133,.9518,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;.1271,-3.5061,0;-.7821,1.1061,0;1.2949,-.4049,0;-5.2343,-6.4531,0;-5.3876,-5.8296,0;-5.1599,-5.0357,0;-4.6964,-4.5898,0;-4.0471,-7.2311,0;-4.6645,-7.0509,0;-3.8893,-4.3916,0;-3.2722,-4.5688,0;-2.7755,-6.5894,0;-3.2401,-7.0325,0;-2.5382,-5.7914,0;1.789,1.1056,0;.3139,-1.7752,0;
Duplicates	CHEMBL5185968
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185968.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185968.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185968.sdf