CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192609 (106164)

Formula C₈H₈F₃N₃O

MW 219.17

InChIKey SHMUCNGSPWUTCI-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 2.0273

PSA 54.02

MR 46.3534

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.85017

PM7_Total_Energy_ev -3341.15422

PM7_Electronic_Energy_ev -16256.95409

PM7_Dipole_Debye 7.63177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 228.98

PM7_COSMO_Volue_cubic_ang 231

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 3.1792969229824344

OPENEYE_Name ~{N}'-[6-(trifluoromethyl)-2-pyridyl]acetohydrazide

SMILES c1cc(nc(c1)NNC(=O)C)C(F)(F)F

Canonical_SMILES CC(=O)NNc1cccc(n1)C(F)(F)F

InChI 1/C8H8F3N3O/c1-5(15)13-14-7-4-2-3-6(12-7)8(9,10)11/h2-4H,1H3,(H,12,14)(H,13,15)/f/h13-14H

InChI_3D 1S/C8H8F3N3O/c1-5(15)13-14-7-4-2-3-6(12-7)8(9,10)11/h2-4H,1H3,(H,12,14)(H,13,15)

AuxInfo 1/1/N:7,1,2,3,6,4,5,8,13,14,15,9,11,10,12/E:(9,10,11)/F:m/E:m/rA:23nCCCCCCCCNNNOFFFHHHHHHHH/rB:d1;s1;s2;d3;;s6;s4;d4s5;s5;s6s10;d6;s8;s8;s8;s1;s2;s3;s7;s7;s7;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.467,1.995,0;4.3316,1.4925,0;-1.735,2.0001,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;3.47,2.995,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;1.7365,2.5001,0;2.5981,.9976,0;

Duplicates ChEBI192609

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192609.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192609.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192609.sdf

Formula	C₈H₈F₃N₃O
MW	219.17
InChIKey	SHMUCNGSPWUTCI-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	2.0273
PSA	54.02
MR	46.3534
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.85017
PM7_Total_Energy_ev	-3341.15422
PM7_Electronic_Energy_ev	-16256.95409
PM7_Dipole_Debye	7.63177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	228.98
PM7_COSMO_Volue_cubic_ang	231
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	3.1792969229824344
OPENEYE_Name	~{N}'-[6-(trifluoromethyl)-2-pyridyl]acetohydrazide
SMILES	c1cc(nc(c1)NNC(=O)C)C(F)(F)F
Canonical_SMILES	CC(=O)NNc1cccc(n1)C(F)(F)F
InChI	1/C8H8F3N3O/c1-5(15)13-14-7-4-2-3-6(12-7)8(9,10)11/h2-4H,1H3,(H,12,14)(H,13,15)/f/h13-14H
InChI_3D	1S/C8H8F3N3O/c1-5(15)13-14-7-4-2-3-6(12-7)8(9,10)11/h2-4H,1H3,(H,12,14)(H,13,15)
AuxInfo	1/1/N:7,1,2,3,6,4,5,8,13,14,15,9,11,10,12/E:(9,10,11)/F:m/E:m/rA:23nCCCCCCCCNNNOFFFHHHHHHHH/rB:d1;s1;s2;d3;;s6;s4;d4s5;s5;s6s10;d6;s8;s8;s8;s1;s2;s3;s7;s7;s7;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.467,1.995,0;4.3316,1.4925,0;-1.735,2.0001,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;3.47,2.995,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;1.7365,2.5001,0;2.5981,.9976,0;
Duplicates	ChEBI192609
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192609.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192609.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192609.sdf