CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198909_t0 (2541862)

Formula C₁₁H₁₁FN₂O

MW 206.22

InChIKey KHYOOFXDTCVAKX-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

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 2.34

logP 2.4762

PSA 55.12

MR 56.1471

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.65842

PM7_Total_Energy_ev -2631.49251

PM7_Electronic_Energy_ev -13424.26353

PM7_Dipole_Debye 2.10396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.565

PM7_LUMO_Energy_ev -1.227

PM7_COSMO_Area_square_ang 249.04

PM7_COSMO_Volue_cubic_ang 250.08

PM7_Electron_Affinity_ev 1.227

PM7_Ionization_Energy_ev 9.565

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -5.396

PM7_Electronigativity_ev 5.396

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 3.4920623650755576

OPENEYE_Name (2~{E},4~{E})-5-(3-fluorophenyl)penta-2,4-dienehydrazide

SMILES c1cc(cc(c1)F)C=CC=CC(=O)NN

Canonical_SMILES NNC(=O)/C=C/C=C/c1cccc(c1)F

InChI 1/C11H11FN2O/c12-10-6-3-5-9(8-10)4-1-2-7-11(15)14-13/h1-8H,13H2,(H,14,15)/f/h14H

InChI_3D 1S/C11H11FN2O/c12-10-6-3-5-9(8-10)4-1-2-7-11(15)14-13/h1-8H,13H2,(H,14,15)/b4-1+,7-2+

AuxInfo 1/1/N:8,9,1,7,2,3,10,4,5,6,11,15,12,13,14/F:m/rA:26nCCCCCCCCCCCNNOFHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;w9;s10;;s11s12;d11;s6;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.3316,.4925,0;4.333,1.4925,0;5.2012,2.9912,0;5.1998,1.9912,0;3.4677,1.9937,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.4641,-.5063,0;4.7642,.2418,0;5.6346,3.2406,0;4.7686,3.2418,0;5.6324,1.7406,0;

Duplicates CHEMBL5198909_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198909_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198909_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198909_t0.sdf

Formula	C₁₁H₁₁FN₂O
MW	206.22
InChIKey	KHYOOFXDTCVAKX-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
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	2.34
logP	2.4762
PSA	55.12
MR	56.1471
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.65842
PM7_Total_Energy_ev	-2631.49251
PM7_Electronic_Energy_ev	-13424.26353
PM7_Dipole_Debye	2.10396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.565
PM7_LUMO_Energy_ev	-1.227
PM7_COSMO_Area_square_ang	249.04
PM7_COSMO_Volue_cubic_ang	250.08
PM7_Electron_Affinity_ev	1.227
PM7_Ionization_Energy_ev	9.565
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-5.396
PM7_Electronigativity_ev	5.396
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	3.4920623650755576
OPENEYE_Name	(2~{E},4~{E})-5-(3-fluorophenyl)penta-2,4-dienehydrazide
SMILES	c1cc(cc(c1)F)C=CC=CC(=O)NN
Canonical_SMILES	NNC(=O)/C=C/C=C/c1cccc(c1)F
InChI	1/C11H11FN2O/c12-10-6-3-5-9(8-10)4-1-2-7-11(15)14-13/h1-8H,13H2,(H,14,15)/f/h14H
InChI_3D	1S/C11H11FN2O/c12-10-6-3-5-9(8-10)4-1-2-7-11(15)14-13/h1-8H,13H2,(H,14,15)/b4-1+,7-2+
AuxInfo	1/1/N:8,9,1,7,2,3,10,4,5,6,11,15,12,13,14/F:m/rA:26nCCCCCCCCCCCNNOFHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;w9;s10;;s11s12;d11;s6;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.3316,.4925,0;4.333,1.4925,0;5.2012,2.9912,0;5.1998,1.9912,0;3.4677,1.9937,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;3.4641,-.5063,0;4.7642,.2418,0;5.6346,3.2406,0;4.7686,3.2418,0;5.6324,1.7406,0;
Duplicates	CHEMBL5198909_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198909_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198909_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198909_t0.sdf