CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194656 (107830)

Formula C₇H₆ClF₃N₂

MW 210.59

InChIKey NVNLHLRVSHJKBN-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 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.6856

PSA 52.04

MR 45.2628

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.62468

PM7_Total_Energy_ev -2977.88285

PM7_Electronic_Energy_ev -13571.00553

PM7_Dipole_Debye 5.20986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 201.25

PM7_COSMO_Volue_cubic_ang 205.37

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 2.8377678910102415

OPENEYE_Name 3-chloro-5-(trifluoromethyl)benzene-1,2-diamine

SMILES c1c(cc(c(c1N)N)Cl)C(F)(F)F

Canonical_SMILES Nc1cc(cc(c1N)Cl)C(F)(F)F

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

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

AuxInfo 1/0/N:2,1,3,6,4,5,7,13,10,11,12,8,9/E:(9,10,11)/rA:19nCCCCCCCNNFFFClHHHHHH/rB:;d1s2;s1;d4;d2s5;s3;s4;s5;s7;s7;s7;s6;s1;s2;s8;s8;s9;s9;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates ChEBI194656

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194656.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194656.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194656.sdf

Formula	C₇H₆ClF₃N₂
MW	210.59
InChIKey	NVNLHLRVSHJKBN-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	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.6856
PSA	52.04
MR	45.2628
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.62468
PM7_Total_Energy_ev	-2977.88285
PM7_Electronic_Energy_ev	-13571.00553
PM7_Dipole_Debye	5.20986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	201.25
PM7_COSMO_Volue_cubic_ang	205.37
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	2.8377678910102415
OPENEYE_Name	3-chloro-5-(trifluoromethyl)benzene-1,2-diamine
SMILES	c1c(cc(c(c1N)N)Cl)C(F)(F)F
Canonical_SMILES	Nc1cc(cc(c1N)Cl)C(F)(F)F
InChI	1/C7H6ClF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
InChI_3D	1S/C7H6ClF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
AuxInfo	1/0/N:2,1,3,6,4,5,7,13,10,11,12,8,9/E:(9,10,11)/rA:19nCCCCCCCNNFFFClHHHHHH/rB:;d1s2;s1;d4;d2s5;s3;s4;s5;s7;s7;s7;s6;s1;s2;s8;s8;s9;s9;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.735,2.0001,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	ChEBI194656
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194656.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194656.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194656.sdf