CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190655_t0 (2532906)

Formula C₁₂H₁₁F₃N₂O

MW 256.23

InChIKey SQVLVLKRQUIHRK-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.3559

PSA 55.12

MR 61.1911

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.37066

PM7_Total_Energy_ev -3686.38897

PM7_Electronic_Energy_ev -18903.70522

PM7_Dipole_Debye 1.27281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.8

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 281.31

PM7_COSMO_Volue_cubic_ang 290.13

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 9.8

PM7_Energy_Gap_ev 8.323

PM7_Global_Hardness_ev 4.1615

PM7_Global_Softness_ev 0.24029796948215787

PM7_Chemical_Potential_ev -5.6385

PM7_Electronigativity_ev 5.6385

PM7_Back_Donation_Energy_ev -1.040375

PM7_Electrophilicity_ev 3.819858494533221

OPENEYE_Name (2~{E},4~{E})-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienehydrazide

SMILES c1cc(ccc1C=CC=CC(=O)NN)C(F)(F)F

Canonical_SMILES NNC(=O)/C=C/C=C/c1ccc(cc1)C(F)(F)F

InChI 1/C12H11F3N2O/c13-12(14,15)10-7-5-9(6-8-10)3-1-2-4-11(18)17-16/h1-8H,16H2,(H,17,18)/f/h17H

InChI_3D 1S/C12H11F3N2O/c13-12(14,15)10-7-5-9(6-8-10)3-1-2-4-11(18)17-16/h1-8H,16H2,(H,17,18)/b3-1+,4-2+

AuxInfo 1/1/N:8,9,7,10,1,2,3,4,5,6,11,12,16,17,18,13,14,15/E:(5,6)(7,8)(13,14,15)/F:m/E:m/rA:29nCCCCCCCCCCCCNNOFFFHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;w9;s10;s6;;s11s13;d11;s12;s12;s12;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;1.7321,-4,0;0,3.0104,0;2.5981,-5.5,0;2.5981,-4.5,0;.866,-4.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;.433,-2.75,0;2.1651,-2.75,0;3.0311,-5.75,0;2.1651,-5.75,0;3.0311,-4.25,0;

Duplicates CHEMBL5190655_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190655_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190655_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190655_t0.sdf

Formula	C₁₂H₁₁F₃N₂O
MW	256.23
InChIKey	SQVLVLKRQUIHRK-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.3559
PSA	55.12
MR	61.1911
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.37066
PM7_Total_Energy_ev	-3686.38897
PM7_Electronic_Energy_ev	-18903.70522
PM7_Dipole_Debye	1.27281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.8
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	281.31
PM7_COSMO_Volue_cubic_ang	290.13
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	9.8
PM7_Energy_Gap_ev	8.323
PM7_Global_Hardness_ev	4.1615
PM7_Global_Softness_ev	0.24029796948215787
PM7_Chemical_Potential_ev	-5.6385
PM7_Electronigativity_ev	5.6385
PM7_Back_Donation_Energy_ev	-1.040375
PM7_Electrophilicity_ev	3.819858494533221
OPENEYE_Name	(2~{E},4~{E})-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienehydrazide
SMILES	c1cc(ccc1C=CC=CC(=O)NN)C(F)(F)F
Canonical_SMILES	NNC(=O)/C=C/C=C/c1ccc(cc1)C(F)(F)F
InChI	1/C12H11F3N2O/c13-12(14,15)10-7-5-9(6-8-10)3-1-2-4-11(18)17-16/h1-8H,16H2,(H,17,18)/f/h17H
InChI_3D	1S/C12H11F3N2O/c13-12(14,15)10-7-5-9(6-8-10)3-1-2-4-11(18)17-16/h1-8H,16H2,(H,17,18)/b3-1+,4-2+
AuxInfo	1/1/N:8,9,7,10,1,2,3,4,5,6,11,12,16,17,18,13,14,15/E:(5,6)(7,8)(13,14,15)/F:m/E:m/rA:29nCCCCCCCCCCCCNNOFFFHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;w9;s10;s6;;s11s13;d11;s12;s12;s12;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;1.7321,-4,0;0,3.0104,0;2.5981,-5.5,0;2.5981,-4.5,0;.866,-4.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;.433,-2.75,0;2.1651,-2.75,0;3.0311,-5.75,0;2.1651,-5.75,0;3.0311,-4.25,0;
Duplicates	CHEMBL5190655_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190655_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190655_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190655_t0.sdf