CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194644_m1_p0 (107818)

Formula C₇H₆ClF₃N₂

MW 210.59

InChIKey JVQYWHGODHSTAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 2.9128

PSA 38.91

MR 41.9224

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.31641

PM7_Total_Energy_ev -2977.4434

PM7_Electronic_Energy_ev -13484.31131

PM7_Dipole_Debye 1.00417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.422

PM7_LUMO_Energy_ev -1.558

PM7_COSMO_Area_square_ang 203.53

PM7_COSMO_Volue_cubic_ang 207.63

PM7_Electron_Affinity_ev 1.558

PM7_Ionization_Energy_ev 10.422

PM7_Energy_Gap_ev 8.864

PM7_Global_Hardness_ev 4.432

PM7_Global_Softness_ev 0.22563176895306858

PM7_Chemical_Potential_ev -5.99

PM7_Electronigativity_ev 5.99

PM7_Back_Donation_Energy_ev -1.108

PM7_Electrophilicity_ev 4.047845216606498

OPENEYE_Name [3-chloro-5-(trifluoromethyl)-2-pyridyl]methanamine

SMILES c1c(cnc(c1Cl)CN)C(F)(F)F

Canonical_SMILES NCc1ncc(cc1Cl)C(F)(F)F

InChI 1/C7H6ClF3N2/c8-5-1-4(7(9,10)11)3-13-6(5)2-12/h1,3H,2,12H2

InChI_3D 1S/C7H6ClF3N2/c8-5-1-4(7(9,10)11)3-13-6(5)2-12/h1,3H,2,12H2

AuxInfo 1/0/N:1,6,2,3,4,5,7,13,10,11,12,9,8/E:(9,10,11)/rA:19nCCCCCCCNNFFFClHHHHHH/rB:;d1s2;s1;d4;s5;s3;d2s5;s6;s7;s7;s7;s4;s1;s2;s6;s6;s9;s9;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;2.6025,2.4976,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;3.0348,2.2463,0;2.604,2.9976,0;

Duplicates ChEBI194644_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194644_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194644_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194644_m1_p0.sdf

Formula	C₇H₆ClF₃N₂
MW	210.59
InChIKey	JVQYWHGODHSTAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	2.9128
PSA	38.91
MR	41.9224
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.31641
PM7_Total_Energy_ev	-2977.4434
PM7_Electronic_Energy_ev	-13484.31131
PM7_Dipole_Debye	1.00417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.422
PM7_LUMO_Energy_ev	-1.558
PM7_COSMO_Area_square_ang	203.53
PM7_COSMO_Volue_cubic_ang	207.63
PM7_Electron_Affinity_ev	1.558
PM7_Ionization_Energy_ev	10.422
PM7_Energy_Gap_ev	8.864
PM7_Global_Hardness_ev	4.432
PM7_Global_Softness_ev	0.22563176895306858
PM7_Chemical_Potential_ev	-5.99
PM7_Electronigativity_ev	5.99
PM7_Back_Donation_Energy_ev	-1.108
PM7_Electrophilicity_ev	4.047845216606498
OPENEYE_Name	[3-chloro-5-(trifluoromethyl)-2-pyridyl]methanamine
SMILES	c1c(cnc(c1Cl)CN)C(F)(F)F
Canonical_SMILES	NCc1ncc(cc1Cl)C(F)(F)F
InChI	1/C7H6ClF3N2/c8-5-1-4(7(9,10)11)3-13-6(5)2-12/h1,3H,2,12H2
InChI_3D	1S/C7H6ClF3N2/c8-5-1-4(7(9,10)11)3-13-6(5)2-12/h1,3H,2,12H2
AuxInfo	1/0/N:1,6,2,3,4,5,7,13,10,11,12,9,8/E:(9,10,11)/rA:19nCCCCCCCNNFFFClHHHHHH/rB:;d1s2;s1;d4;s5;s3;d2s5;s6;s7;s7;s7;s4;s1;s2;s6;s6;s9;s9;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;2.6025,2.4976,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;3.0348,2.2463,0;2.604,2.9976,0;
Duplicates	ChEBI194644_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194644_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194644_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194644_m1_p0.sdf