CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38878 (12528)

Formula C₉H₇ClN₂O

MW 194.62

InChIKey MJMACUIRWXDBHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.2313

PSA 38.05

MR 50.597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.86033

PM7_Total_Energy_ev -2132.77145

PM7_Electronic_Energy_ev -10974.35041

PM7_Dipole_Debye 1.56741

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 209.2

PM7_COSMO_Volue_cubic_ang 210.7

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 3.1086496651370457

OPENEYE_Name 1-(4-chlorophenyl)pyrazol-4-ol

SMILES c1cc(ccc1n2cc(cn2)O)Cl

Canonical_SMILES Clc1ccc(cc1)n1ncc(c1)O

InChI 1/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-6-9(13)5-11-12/h1-6,13H

InChI_3D 1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-6-9(13)5-11-12/h1-6,13H

AuxInfo 1/0/N:3,4,1,2,5,6,9,7,8,13,10,11,12/E:(1,2)(3,4)/rA:20nCCCCCCCCCNNOClHHHHHHH/rB:;d1;s2;;;s1d2;s5d6;s3d4;d5;s6s7s10;s8;s9;s1;s2;s3;s4;s5;s6;s12;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;;4.1777,1.8781,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;5.1292,2.1857,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-.7821,1.1061,0;1.2949,-.4049,0;-.3861,-1.2653,0;

Duplicates ChEBI38878

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38878.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38878.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38878.sdf

Formula	C₉H₇ClN₂O
MW	194.62
InChIKey	MJMACUIRWXDBHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.2313
PSA	38.05
MR	50.597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.86033
PM7_Total_Energy_ev	-2132.77145
PM7_Electronic_Energy_ev	-10974.35041
PM7_Dipole_Debye	1.56741
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	209.2
PM7_COSMO_Volue_cubic_ang	210.7
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	3.1086496651370457
OPENEYE_Name	1-(4-chlorophenyl)pyrazol-4-ol
SMILES	c1cc(ccc1n2cc(cn2)O)Cl
Canonical_SMILES	Clc1ccc(cc1)n1ncc(c1)O
InChI	1/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-6-9(13)5-11-12/h1-6,13H
InChI_3D	1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-6-9(13)5-11-12/h1-6,13H
AuxInfo	1/0/N:3,4,1,2,5,6,9,7,8,13,10,11,12/E:(1,2)(3,4)/rA:20nCCCCCCCCCNNOClHHHHHHH/rB:;d1;s2;;;s1d2;s5d6;s3d4;d5;s6s7s10;s8;s9;s1;s2;s3;s4;s5;s6;s12;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;;4.1777,1.8781,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;5.1292,2.1857,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-.7821,1.1061,0;1.2949,-.4049,0;-.3861,-1.2653,0;
Duplicates	ChEBI38878
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38878.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38878.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38878.sdf