CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198909_t1 (2541863)

Formula C₁₁H₁₁FN₂O

MW 206.22

InChIKey FBPRZGRLSNQQRW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.2764

PSA 53.28

MR 55.8737

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.02202

PM7_Total_Energy_ev -2630.75582

PM7_Electronic_Energy_ev -13563.28126

PM7_Dipole_Debye 2.38517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev -1.823

PM7_COSMO_Area_square_ang 247.32

PM7_COSMO_Volue_cubic_ang 250.42

PM7_Electron_Affinity_ev 1.823

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -5.7105

PM7_Electronigativity_ev 5.7105

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 4.194187813504823

OPENEYE_Name (~{E})-5-(3-fluorophenyl)-~{N}-imino-pent-4-enamide

SMILES c1cc(cc(c1)F)C=CCCC(=O)N=N

Canonical_SMILES N=NC(=O)CC/C=C/c1cccc(c1)F

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

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

AuxInfo 1/0/N:8,9,1,7,2,3,10,4,5,6,11,15,12,13,14/rA:26nCCCCCCCCCCCNNOFHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;s9;s10;;s11w12;d11;s6;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;s12;/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;4.3301,-.5075,0;5.1954,-1.0088,0;6.9275,-1.0113,0;6.0622,-.51,0;5.194,-2.0088,0;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;3.7155,.4264,0;3.2142,-.4389,0;4.5808,-.0749,0;4.0795,-.9402,0;7.3609,-.7619,0;

Duplicates CHEMBL5198909_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198909_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198909_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198909_t1.sdf

Formula	C₁₁H₁₁FN₂O
MW	206.22
InChIKey	FBPRZGRLSNQQRW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.2764
PSA	53.28
MR	55.8737
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.02202
PM7_Total_Energy_ev	-2630.75582
PM7_Electronic_Energy_ev	-13563.28126
PM7_Dipole_Debye	2.38517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	-1.823
PM7_COSMO_Area_square_ang	247.32
PM7_COSMO_Volue_cubic_ang	250.42
PM7_Electron_Affinity_ev	1.823
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-5.7105
PM7_Electronigativity_ev	5.7105
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	4.194187813504823
OPENEYE_Name	(~{E})-5-(3-fluorophenyl)-~{N}-imino-pent-4-enamide
SMILES	c1cc(cc(c1)F)C=CCCC(=O)N=N
Canonical_SMILES	N=NC(=O)CC/C=C/c1cccc(c1)F
InChI	1/C11H11FN2O/c12-10-6-3-5-9(8-10)4-1-2-7-11(15)14-13/h1,3-6,8,13H,2,7H2
InChI_3D	1S/C11H11FN2O/c12-10-6-3-5-9(8-10)4-1-2-7-11(15)14-13/h1,3-6,8,13H,2,7H2/b4-1+,14-13-
AuxInfo	1/0/N:8,9,1,7,2,3,10,4,5,6,11,15,12,13,14/rA:26nCCCCCCCCCCCNNOFHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;s8;s9;s10;;s11w12;d11;s6;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;s12;/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;4.3301,-.5075,0;5.1954,-1.0088,0;6.9275,-1.0113,0;6.0622,-.51,0;5.194,-2.0088,0;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;3.7155,.4264,0;3.2142,-.4389,0;4.5808,-.0749,0;4.0795,-.9402,0;7.3609,-.7619,0;
Duplicates	CHEMBL5198909_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198909_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198909_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198909_t1.sdf