CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194644_m1_p7 (107819)

Formula C₇H₇ClF₃N₂

MW 211.6

InChIKey JVQYWHGODHSTAM-MXRVHAQSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 1.4957

PSA 40.53

MR 43.1801

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.27116

PM7_Total_Energy_ev -2984.06207

PM7_Electronic_Energy_ev -13754.6445

PM7_Dipole_Debye 16.97662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.091

PM7_LUMO_Energy_ev -5.145

PM7_COSMO_Area_square_ang 205.72

PM7_COSMO_Volue_cubic_ang 209.14

PM7_Electron_Affinity_ev 5.145

PM7_Ionization_Energy_ev 14.091

PM7_Energy_Gap_ev 8.946

PM7_Global_Hardness_ev 4.473

PM7_Global_Softness_ev 0.22356360384529397

PM7_Chemical_Potential_ev -9.618

PM7_Electronigativity_ev 9.618

PM7_Back_Donation_Energy_ev -1.11825

PM7_Electrophilicity_ev 10.340478873239437

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

SMILES c1c(cnc(c1Cl)C[NH3+])C(F)(F)F

Canonical_SMILES [NH3+]Cc1ncc(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/p+1/fC7H7ClF3N2/h12H/q+1

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

AuxInfo 1/1/N:1,6,2,3,4,5,7,13,10,11,12,9,8/E:(9,10,11)/F:m/E:m/rA:20nCCCCCCCNN+FFFClHHHHHHH/rB:;d1s2;s1;d4;s5;s3;d2s5;s6;s7;s7;s7;s4;s1;s2;s6;s6;s9;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;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;

Duplicates ChEBI194644_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194644_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194644_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194644_m1_p7.sdf

Formula	C₇H₇ClF₃N₂
MW	211.6
InChIKey	JVQYWHGODHSTAM-MXRVHAQSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	1.4957
PSA	40.53
MR	43.1801
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.27116
PM7_Total_Energy_ev	-2984.06207
PM7_Electronic_Energy_ev	-13754.6445
PM7_Dipole_Debye	16.97662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.091
PM7_LUMO_Energy_ev	-5.145
PM7_COSMO_Area_square_ang	205.72
PM7_COSMO_Volue_cubic_ang	209.14
PM7_Electron_Affinity_ev	5.145
PM7_Ionization_Energy_ev	14.091
PM7_Energy_Gap_ev	8.946
PM7_Global_Hardness_ev	4.473
PM7_Global_Softness_ev	0.22356360384529397
PM7_Chemical_Potential_ev	-9.618
PM7_Electronigativity_ev	9.618
PM7_Back_Donation_Energy_ev	-1.11825
PM7_Electrophilicity_ev	10.340478873239437
OPENEYE_Name	[3-chloro-5-(trifluoromethyl)-2-pyridyl]methylammonium
SMILES	c1c(cnc(c1Cl)C[NH3+])C(F)(F)F
Canonical_SMILES	[NH3+]Cc1ncc(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/p+1/fC7H7ClF3N2/h12H/q+1
InChI_3D	1S/C7H6ClF3N2/c8-5-1-4(7(9,10)11)3-13-6(5)2-12/h1,3H,2,12H2/p+1
AuxInfo	1/1/N:1,6,2,3,4,5,7,13,10,11,12,9,8/E:(9,10,11)/F:m/E:m/rA:20nCCCCCCCNN+FFFClHHHHHHH/rB:;d1s2;s1;d4;s5;s3;d2s5;s6;s7;s7;s7;s4;s1;s2;s6;s6;s9;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;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;
Duplicates	ChEBI194644_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194644_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194644_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194644_m1_p7.sdf