CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08135_t1 (7691)

Formula C₁₀H₉N₃O

MW 187.2

InChIKey WMZYZYFPPQOFKY-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

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 1.37

logP 1.735

PSA 57.78

MR 52.8019

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.63703

PM7_Total_Energy_ev -2202.31359

PM7_Electronic_Energy_ev -12117.13573

PM7_Dipole_Debye 2.90604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 217.29

PM7_COSMO_Volue_cubic_ang 219.45

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -4.9145

PM7_Electronigativity_ev 4.9145

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 2.8384428546245153

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

SMILES c1ccc(cc1)NC(=O)c2ccn[nH]2

Canonical_SMILES O=C(c1ccn[nH]1)Nc1ccccc1

InChI 1/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)/f/h12-13H

InChI_3D 1S/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,11,14/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCCNNNOHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;s9;s9;d7s11;s8s10;d10;s1;s2;s3;s4;s5;s6;s7;s11;s13;/rC:4.3495,-3.144,0;3.3551,-3.2502,0;4.76,-2.2321,0;2.7652,-2.4363,0;4.1701,-1.4182,0;;-.3065,.9518,0;3.1698,-1.5161,0;1.0015,0,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;1.1805,-1.7228,0;4.6429,-3.5489,0;3.1519,-3.707,0;5.2574,-2.1812,0;2.2681,-2.4894,0;4.3754,-.9622,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.7869,-.2499,0;

Duplicates DB08135_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08135_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08135_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08135_t1.sdf

Formula	C₁₀H₉N₃O
MW	187.2
InChIKey	WMZYZYFPPQOFKY-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
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	1.37
logP	1.735
PSA	57.78
MR	52.8019
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.63703
PM7_Total_Energy_ev	-2202.31359
PM7_Electronic_Energy_ev	-12117.13573
PM7_Dipole_Debye	2.90604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	217.29
PM7_COSMO_Volue_cubic_ang	219.45
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-4.9145
PM7_Electronigativity_ev	4.9145
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	2.8384428546245153
OPENEYE_Name	~{N}-phenyl-1~{H}-pyrazole-5-carboxamide
SMILES	c1ccc(cc1)NC(=O)c2ccn[nH]2
Canonical_SMILES	O=C(c1ccn[nH]1)Nc1ccccc1
InChI	1/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)/f/h12-13H
InChI_3D	1S/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,11,14/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCCNNNOHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;s9;s9;d7s11;s8s10;d10;s1;s2;s3;s4;s5;s6;s7;s11;s13;/rC:4.3495,-3.144,0;3.3551,-3.2502,0;4.76,-2.2321,0;2.7652,-2.4363,0;4.1701,-1.4182,0;;-.3065,.9518,0;3.1698,-1.5161,0;1.0015,0,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;1.1805,-1.7228,0;4.6429,-3.5489,0;3.1519,-3.707,0;5.2574,-2.1812,0;2.2681,-2.4894,0;4.3754,-.9622,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.7869,-.2499,0;
Duplicates	DB08135_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08135_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08135_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08135_t1.sdf