CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106632 (7010)

Formula C₁₈H₁₅FO₂

MW 282.32

InChIKey GMOIUNOGGRBLDV-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 4.6889

PSA 37.3

MR 82.8718

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.45052

PM7_Total_Energy_ev -3466.73042

PM7_Electronic_Energy_ev -21330.84514

PM7_Dipole_Debye 5.00868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.37

PM7_LUMO_Energy_ev -1.406

PM7_COSMO_Area_square_ang 321.82

PM7_COSMO_Volue_cubic_ang 343.14

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev 8.37

PM7_Energy_Gap_ev 6.964

PM7_Global_Hardness_ev 3.482

PM7_Global_Softness_ev 0.2871912693854107

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -0.8705

PM7_Electrophilicity_ev 3.430865020103389

OPENEYE_Name (2~{Z},4~{E},6~{E})-7-azulen-1-yl-2-fluoro-3-methyl-hepta-2,4,6-trienoic acid

SMILES c1ccc-2ccc(c2cc1)C=CC=CC(=C(C(=O)O)F)C

Canonical_SMILES F/C(=C(C=CC=Cc1ccc2c1ccccc2)/C)/C(=O)O

InChI 1/C18H15FO2/c1-13(17(19)18(20)21)7-5-6-9-15-12-11-14-8-3-2-4-10-16(14)15/h2-12H,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H15FO2/c1-13(17(19)18(20)21)7-5-6-9-15-12-11-14-8-3-2-4-10-16(14)15/h2-12H,1H3,(H,20,21)/b7-5+,9-6+,17-13-

AuxInfo 1/1/N:18,1,2,3,13,12,14,7,11,4,5,6,15,8,10,9,16,17,21,19,20/E:(20,21)/F:18,1,2,3,13,12,14,7,11,4,5,6,15,8,10,9,16,17,21,20,19/rA:36nCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHH/rB:d1;s1;d3;;d5;s2;s5d7;s4s8;s6d9;s10;w11;s12;w13;s14;w15;s16;s15;d17;s17;s16;s1;s2;s3;s4;s5;s6;s7;s11;s12;s13;s14;s18;s18;s18;s20;/rC:;.434,-.9043,0;.4318,.9084,0;1.4123,1.1345,0;3.15,-.8066,0;3.7428,.0008,0;1.4131,-1.1217,0;2.1989,-.4923,0;2.2003,.5077,0;3.1582,.8139,0;3.4718,1.7634,0;2.8063,2.5098,0;3.12,3.4594,0;2.4545,4.2058,0;2.7681,5.1553,0;3.7473,5.3585,0;4.0609,6.308,0;2.1026,5.9017,0;3.3954,7.0544,0;5.0401,6.5111,0;4.4128,4.6121,0;-.5,-.0009,0;.1231,-1.2959,0;.1186,1.2982,0;1.5227,1.6222,0;3.3021,-1.2829,0;4.2428,-.0017,0;1.5263,-1.6087,0;3.9614,1.865,0;2.3168,2.4083,0;3.6096,3.5609,0;1.9649,4.1042,0;1.7294,5.569,0;2.4758,6.2345,0;1.7699,6.2749,0;5.1969,6.9859,0;

Duplicates CHEMBL106632

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106632.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106632.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106632.sdf

Formula	C₁₈H₁₅FO₂
MW	282.32
InChIKey	GMOIUNOGGRBLDV-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	4.6889
PSA	37.3
MR	82.8718
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.45052
PM7_Total_Energy_ev	-3466.73042
PM7_Electronic_Energy_ev	-21330.84514
PM7_Dipole_Debye	5.00868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.37
PM7_LUMO_Energy_ev	-1.406
PM7_COSMO_Area_square_ang	321.82
PM7_COSMO_Volue_cubic_ang	343.14
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	8.37
PM7_Energy_Gap_ev	6.964
PM7_Global_Hardness_ev	3.482
PM7_Global_Softness_ev	0.2871912693854107
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-0.8705
PM7_Electrophilicity_ev	3.430865020103389
OPENEYE_Name	(2~{Z},4~{E},6~{E})-7-azulen-1-yl-2-fluoro-3-methyl-hepta-2,4,6-trienoic acid
SMILES	c1ccc-2ccc(c2cc1)C=CC=CC(=C(C(=O)O)F)C
Canonical_SMILES	F/C(=C(C=CC=Cc1ccc2c1ccccc2)/C)/C(=O)O
InChI	1/C18H15FO2/c1-13(17(19)18(20)21)7-5-6-9-15-12-11-14-8-3-2-4-10-16(14)15/h2-12H,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H15FO2/c1-13(17(19)18(20)21)7-5-6-9-15-12-11-14-8-3-2-4-10-16(14)15/h2-12H,1H3,(H,20,21)/b7-5+,9-6+,17-13-
AuxInfo	1/1/N:18,1,2,3,13,12,14,7,11,4,5,6,15,8,10,9,16,17,21,19,20/E:(20,21)/F:18,1,2,3,13,12,14,7,11,4,5,6,15,8,10,9,16,17,21,20,19/rA:36nCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHH/rB:d1;s1;d3;;d5;s2;s5d7;s4s8;s6d9;s10;w11;s12;w13;s14;w15;s16;s15;d17;s17;s16;s1;s2;s3;s4;s5;s6;s7;s11;s12;s13;s14;s18;s18;s18;s20;/rC:;.434,-.9043,0;.4318,.9084,0;1.4123,1.1345,0;3.15,-.8066,0;3.7428,.0008,0;1.4131,-1.1217,0;2.1989,-.4923,0;2.2003,.5077,0;3.1582,.8139,0;3.4718,1.7634,0;2.8063,2.5098,0;3.12,3.4594,0;2.4545,4.2058,0;2.7681,5.1553,0;3.7473,5.3585,0;4.0609,6.308,0;2.1026,5.9017,0;3.3954,7.0544,0;5.0401,6.5111,0;4.4128,4.6121,0;-.5,-.0009,0;.1231,-1.2959,0;.1186,1.2982,0;1.5227,1.6222,0;3.3021,-1.2829,0;4.2428,-.0017,0;1.5263,-1.6087,0;3.9614,1.865,0;2.3168,2.4083,0;3.6096,3.5609,0;1.9649,4.1042,0;1.7294,5.569,0;2.4758,6.2345,0;1.7699,6.2749,0;5.1969,6.9859,0;
Duplicates	CHEMBL106632
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106632.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106632.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106632.sdf