CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193059_t1 (2535521)

Formula C₁₃H₁₅N₃O

MW 229.28

InChIKey QXISDVIVHXPSKW-VTORVXMGNA-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 21.12885

PM7_Total_Energy_ev -2652.3666

PM7_Electronic_Energy_ev -16704.2537

PM7_Dipole_Debye 3.812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -0.362

PM7_COSMO_Area_square_ang 272.7

PM7_COSMO_Volue_cubic_ang 285.49

PM7_Electron_Affinity_ev 0.362

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.85

PM7_Global_Hardness_ev 4.425

PM7_Global_Softness_ev 0.22598870056497175

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -1.10625

PM7_Electrophilicity_ev 2.589307231638418

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

SMILES c1ccc(cc1)c2cc([nH]n2)C(=O)NC(C)C

Canonical_SMILES CC(NC(=O)c1[nH]nc(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/h14,16H

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;s6s7;d6;s9;;;s11s12;s9;d8s14;s10s13;d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s14;s16;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.577,-1.9457,0;.9576,-3.1193,0;1.7673,-2.5325,0;1.3133,.9518,0;.5008,1.5426,0;1.1805,-1.7228,0;2.583,-.7064,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;2.8704,-2.3506,0;2.2836,-1.5408,0;2.9819,-1.6523,0;.6641,-2.7145,0;1.251,-3.5242,0;.5527,-3.4127,0;2.0607,-2.9374,0;1.789,1.1056,0;.6831,-1.7744,0;

Duplicates CHEMBL5193059_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193059_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193059_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193059_t1.sdf

Formula	C₁₃H₁₅N₃O
MW	229.28
InChIKey	QXISDVIVHXPSKW-VTORVXMGNA-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	21.12885
PM7_Total_Energy_ev	-2652.3666
PM7_Electronic_Energy_ev	-16704.2537
PM7_Dipole_Debye	3.812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-0.362
PM7_COSMO_Area_square_ang	272.7
PM7_COSMO_Volue_cubic_ang	285.49
PM7_Electron_Affinity_ev	0.362
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.85
PM7_Global_Hardness_ev	4.425
PM7_Global_Softness_ev	0.22598870056497175
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-1.10625
PM7_Electrophilicity_ev	2.589307231638418
OPENEYE_Name	~{N}-isopropyl-3-phenyl-1~{H}-pyrazole-5-carboxamide
SMILES	c1ccc(cc1)c2cc([nH]n2)C(=O)NC(C)C
Canonical_SMILES	CC(NC(=O)c1[nH]nc(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/h14,16H
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;s6s7;d6;s9;;;s11s12;s9;d8s14;s10s13;d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s14;s16;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.577,-1.9457,0;.9576,-3.1193,0;1.7673,-2.5325,0;1.3133,.9518,0;.5008,1.5426,0;1.1805,-1.7228,0;2.583,-.7064,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;2.8704,-2.3506,0;2.2836,-1.5408,0;2.9819,-1.6523,0;.6641,-2.7145,0;1.251,-3.5242,0;.5527,-3.4127,0;2.0607,-2.9374,0;1.789,1.1056,0;.6831,-1.7744,0;
Duplicates	CHEMBL5193059_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193059_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193059_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193059_t1.sdf