CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179575 (95546)

Formula C₁₀H₁₀ClN₃

MW 207.66

InChIKey CLORQKXFDBKDCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.9975

PSA 43.84

MR 57.9444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.97892

PM7_Total_Energy_ev -2187.44187

PM7_Electronic_Energy_ev -12541.07645

PM7_Dipole_Debye 3.69063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 229.75

PM7_COSMO_Volue_cubic_ang 236.82

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -4.5975

PM7_Electronigativity_ev 4.5975

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 2.648415768700664

OPENEYE_Name 2-(4-chlorophenyl)-5-methyl-pyrazol-3-amine

SMILES c1cc(ccc1n2c(cc(n2)C)N)Cl

Canonical_SMILES Clc1ccc(cc1)n1nc(cc1N)C

InChI 1/C10H10ClN3/c1-7-6-10(12)14(13-7)9-4-2-8(11)3-5-9/h2-6H,12H2,1H3

InChI_3D 1S/C10H10ClN3/c1-7-6-10(12)14(13-7)9-4-2-8(11)3-5-9/h2-6H,12H2,1H3

AuxInfo 1/0/N:10,3,4,1,2,5,8,7,6,9,14,13,11,12/E:(2,3)(4,5)/rA:24nCCCCCCCCCCNNNClHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;d8;s6s9s11;s9;s7;s1;s2;s3;s4;s5;s10;s10;s10;s13;s13;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;;2.2648,1.2595,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;5.1292,2.1857,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates ChEBI179575

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179575.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179575.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179575.sdf

Formula	C₁₀H₁₀ClN₃
MW	207.66
InChIKey	CLORQKXFDBKDCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.9975
PSA	43.84
MR	57.9444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.97892
PM7_Total_Energy_ev	-2187.44187
PM7_Electronic_Energy_ev	-12541.07645
PM7_Dipole_Debye	3.69063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	229.75
PM7_COSMO_Volue_cubic_ang	236.82
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-4.5975
PM7_Electronigativity_ev	4.5975
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	2.648415768700664
OPENEYE_Name	2-(4-chlorophenyl)-5-methyl-pyrazol-3-amine
SMILES	c1cc(ccc1n2c(cc(n2)C)N)Cl
Canonical_SMILES	Clc1ccc(cc1)n1nc(cc1N)C
InChI	1/C10H10ClN3/c1-7-6-10(12)14(13-7)9-4-2-8(11)3-5-9/h2-6H,12H2,1H3
InChI_3D	1S/C10H10ClN3/c1-7-6-10(12)14(13-7)9-4-2-8(11)3-5-9/h2-6H,12H2,1H3
AuxInfo	1/0/N:10,3,4,1,2,5,8,7,6,9,14,13,11,12/E:(2,3)(4,5)/rA:24nCCCCCCCCCCNNNClHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s8;d8;s6s9s11;s9;s7;s1;s2;s3;s4;s5;s10;s10;s10;s13;s13;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;;2.2648,1.2595,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;5.1292,2.1857,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	ChEBI179575
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179575.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179575.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179575.sdf