CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193059_t0 (2535520)

Formula C₁₃H₁₅N₃O

MW 229.28

InChIKey QXISDVIVHXPSKW-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

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 2.47

logP 2.6058

PSA 57.78

MR 66.6339

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.30201

PM7_Total_Energy_ev -2652.51771

PM7_Electronic_Energy_ev -16688.14222

PM7_Dipole_Debye 4.8687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 273.68

PM7_COSMO_Volue_cubic_ang 286.1

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 2.8862228792358424

OPENEYE_Name ~{N}-isopropyl-5-phenyl-1~{H}-pyrazole-3-carboxamide

SMILES c1ccc(cc1)c2cc(n[nH]2)C(=O)NC(C)C

Canonical_SMILES CC(NC(=O)c1n[nH]c(c1)c1ccccc1)C

InChI 1/C13H15N3O/c1-9(2)14-13(17)12-8-11(15-16-12)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,17)(H,15,16)/f/h14-15H

InChI_3D 1S/C13H15N3O/c1-9(2)14-13(17)12-8-11(15-16-12)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,17)(H,15,16)

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,13,7,8,9,10,16,15,14,17/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;s9;;;s11s12;d9;s8s14;s10s13;d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s15;s16;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.6431,1.8508,0;-3.2604,-.0516,0;-2.9517,.8996,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;-1.466,2.2385,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.2944,-.4041,0;-3.1187,2.0051,0;-2.1675,1.6965,0;-2.4888,2.3264,0;-2.7848,-.2059,0;-3.736,.1027,0;-3.4147,-.5272,0;-3.4273,1.0539,0;1.789,1.1056,0;-1.8964,.102,0;

Duplicates CHEMBL5193059_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193059_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193059_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193059_t0.sdf

Formula	C₁₃H₁₅N₃O
MW	229.28
InChIKey	QXISDVIVHXPSKW-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
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	2.47
logP	2.6058
PSA	57.78
MR	66.6339
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.30201
PM7_Total_Energy_ev	-2652.51771
PM7_Electronic_Energy_ev	-16688.14222
PM7_Dipole_Debye	4.8687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	273.68
PM7_COSMO_Volue_cubic_ang	286.1
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	2.8862228792358424
OPENEYE_Name	~{N}-isopropyl-5-phenyl-1~{H}-pyrazole-3-carboxamide
SMILES	c1ccc(cc1)c2cc(n[nH]2)C(=O)NC(C)C
Canonical_SMILES	CC(NC(=O)c1n[nH]c(c1)c1ccccc1)C
InChI	1/C13H15N3O/c1-9(2)14-13(17)12-8-11(15-16-12)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,17)(H,15,16)/f/h14-15H
InChI_3D	1S/C13H15N3O/c1-9(2)14-13(17)12-8-11(15-16-12)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,17)(H,15,16)
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,13,7,8,9,10,16,15,14,17/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;s9;;;s11s12;d9;s8s14;s10s13;d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s15;s16;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.6431,1.8508,0;-3.2604,-.0516,0;-2.9517,.8996,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;-1.466,2.2385,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.2944,-.4041,0;-3.1187,2.0051,0;-2.1675,1.6965,0;-2.4888,2.3264,0;-2.7848,-.2059,0;-3.736,.1027,0;-3.4147,-.5272,0;-3.4273,1.0539,0;1.789,1.1056,0;-1.8964,.102,0;
Duplicates	CHEMBL5193059_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193059_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193059_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193059_t0.sdf