CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194635 (107809)

Formula C₉H₈ClN₃

MW 193.64

InChIKey XQPBZIITFQHIDI-XLPACQNMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.8935

PSA 54.7

MR 53.4381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.68676

PM7_Total_Energy_ev -2037.60667

PM7_Electronic_Energy_ev -10818.96484

PM7_Dipole_Debye 1.20741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 212.75

PM7_COSMO_Volue_cubic_ang 215.04

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -4.6085

PM7_Electronigativity_ev 4.6085

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 2.778787419861311

OPENEYE_Name 5-(4-chlorophenyl)-1~{H}-pyrazol-3-amine

SMILES c1cc(ccc1c2cc(n[nH]2)N)Cl

Canonical_SMILES Clc1ccc(cc1)c1[nH]nc(c1)N

InChI 1/C9H8ClN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)/f/h12H,11H2

InChI_3D 1S/C9H8ClN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,13,12,11,10/E:(1,2)(3,4)/F:m/E:m/rA:21nCCCCCCCCCNNNClHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;s5;d9;s8s10;s9;s7;s1;s2;s3;s4;s5;s11;s12;s12;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;;1.5883,-.8097,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-.2944,-.4041,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;

Duplicates ChEBI194635

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194635.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194635.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194635.sdf

Formula	C₉H₈ClN₃
MW	193.64
InChIKey	XQPBZIITFQHIDI-XLPACQNMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.8935
PSA	54.7
MR	53.4381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.68676
PM7_Total_Energy_ev	-2037.60667
PM7_Electronic_Energy_ev	-10818.96484
PM7_Dipole_Debye	1.20741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	212.75
PM7_COSMO_Volue_cubic_ang	215.04
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-4.6085
PM7_Electronigativity_ev	4.6085
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	2.778787419861311
OPENEYE_Name	5-(4-chlorophenyl)-1~{H}-pyrazol-3-amine
SMILES	c1cc(ccc1c2cc(n[nH]2)N)Cl
Canonical_SMILES	Clc1ccc(cc1)c1[nH]nc(c1)N
InChI	1/C9H8ClN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)/f/h12H,11H2
InChI_3D	1S/C9H8ClN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,13,12,11,10/E:(1,2)(3,4)/F:m/E:m/rA:21nCCCCCCCCCNNNClHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;s5;d9;s8s10;s9;s7;s1;s2;s3;s4;s5;s11;s12;s12;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;;1.5883,-.8097,0;2.768,-2.4376,0;1.0015,0,0;-.3065,.9518,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-.2944,-.4041,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;
Duplicates	ChEBI194635
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194635.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194635.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194635.sdf