CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194659 (107833)

Formula C₇H₅ClF₃N

MW 195.58

InChIKey MBBUTABXEITVNY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.5222

PSA 26.02

MR 40.8584

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.05713

PM7_Total_Energy_ev -2778.19782

PM7_Electronic_Energy_ev -11870.68487

PM7_Dipole_Debye 4.9397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 189.6

PM7_COSMO_Volue_cubic_ang 192.55

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 8.603

PM7_Global_Hardness_ev 4.3015

PM7_Global_Softness_ev 0.2324770428920144

PM7_Chemical_Potential_ev -4.9605

PM7_Electronigativity_ev 4.9605

PM7_Back_Donation_Energy_ev -1.075375

PM7_Electrophilicity_ev 2.8602301813320934

OPENEYE_Name 2-chloro-4-(trifluoromethyl)aniline

SMILES c1cc(c(cc1C(F)(F)F)Cl)N

Canonical_SMILES Nc1ccc(cc1Cl)C(F)(F)F

InChI 1/C7H5ClF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2

InChI_3D 1S/C7H5ClF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2

AuxInfo 1/0/N:1,2,3,4,6,5,7,12,9,10,11,8/E:(9,10,11)/rA:17nCCCCCCCNFFFClHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s7;s7;s7;s6;s1;s2;s3;s8;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates ChEBI194659

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194659.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194659.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194659.sdf

Formula	C₇H₅ClF₃N
MW	195.58
InChIKey	MBBUTABXEITVNY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.5222
PSA	26.02
MR	40.8584
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.05713
PM7_Total_Energy_ev	-2778.19782
PM7_Electronic_Energy_ev	-11870.68487
PM7_Dipole_Debye	4.9397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	189.6
PM7_COSMO_Volue_cubic_ang	192.55
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	8.603
PM7_Global_Hardness_ev	4.3015
PM7_Global_Softness_ev	0.2324770428920144
PM7_Chemical_Potential_ev	-4.9605
PM7_Electronigativity_ev	4.9605
PM7_Back_Donation_Energy_ev	-1.075375
PM7_Electrophilicity_ev	2.8602301813320934
OPENEYE_Name	2-chloro-4-(trifluoromethyl)aniline
SMILES	c1cc(c(cc1C(F)(F)F)Cl)N
Canonical_SMILES	Nc1ccc(cc1Cl)C(F)(F)F
InChI	1/C7H5ClF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2
InChI_3D	1S/C7H5ClF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2
AuxInfo	1/0/N:1,2,3,4,6,5,7,12,9,10,11,8/E:(9,10,11)/rA:17nCCCCCCCNFFFClHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s7;s7;s7;s6;s1;s2;s3;s8;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	ChEBI194659
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194659.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194659.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194659.sdf