CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110002 (10786)

Formula C₂₂H₂₈FNO₂

MW 357.47

InChIKey JKDCFKHUINGQAP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 5.5903

PSA 40.54

MR 110.279

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.91856

PM7_Total_Energy_ev -4322.66222

PM7_Electronic_Energy_ev -33601.46771

PM7_Dipole_Debye 6.14381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.737

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 403.9

PM7_COSMO_Volue_cubic_ang 458.01

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 7.737

PM7_Energy_Gap_ev 6.743

PM7_Global_Hardness_ev 3.3715

PM7_Global_Softness_ev 0.29660388551090017

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -0.842875

PM7_Electrophilicity_ev 2.826277658312324

OPENEYE_Name (2~{E},4~{E},6~{Z})-6-fluoro-7-(1-isopropyl-3,4-dihydro-2~{H}-quinolin-6-yl)-3-methyl-nona-2,4,6-trienoic acid

SMILES c1cc2c(cc1C(=C(C=CC(=CC(=O)O)C)F)CC)CCCN2C(C)C

Canonical_SMILES CC/C(=C(C=CC(=CC(=O)O)C)/F)/c1ccc2c(c1)CCCN2C(C)C

InChI 1/C22H28FNO2/c1-5-19(20(23)10-8-16(4)13-22(25)26)17-9-11-21-18(14-17)7-6-12-24(21)15(2)3/h8-11,13-15H,5-7,12H2,1-4H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H28FNO2/c1-5-19(20(23)10-8-16(4)13-22(25)26)17-9-11-21-18(14-17)7-6-12-24(21)15(2)3/h8-11,13-15H,5-7,12H2,1-4H3,(H,25,26)/b10-8+,16-13+,20-19-

AuxInfo 1/1/N:18,19,20,17,21,15,14,7,1,8,2,16,9,3,22,11,4,5,10,12,6,13,26,23,24,25/E:(2,3)(25,26)/F:18,19,20,17,21,15,14,7,1,8,2,16,9,3,22,11,4,5,10,12,6,13,26,23,25,24/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;w7;;s4;s7w9;s8w10;s9;s5;s14;s15;s11;;;;s10s18;s19s20;s6s16s22;d13;s13;s12;s1;s2;s3;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s25;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;;1.7371,0,0;1.7414,1.0089,0;-1.7276,-3.0025,0;-1.7291,-2.0025,0;-3.4597,-3.0051,0;-.8653,-.5013,0;-2.5929,-3.5038,0;-.8638,-1.5013,0;-4.325,-3.5063,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-2.5915,-4.5038,0;-2.5988,.4962,0;2.6205,4.2625,0;1.6176,3.2654,0;-1.732,-.0025,0;2.6176,3.2625,0;2.6125,1.5125,0;-4.3235,-4.5063,0;-5.1917,-3.0076,0;.0029,-2,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;-1.2943,-3.2519,0;-2.1625,-1.7532,0;-3.4604,-2.5051,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;-3.0915,-4.5045,0;-2.0915,-4.5031,0;-2.5907,-5.0038,0;-2.8482,.0628,0;-2.3494,.9296,0;-3.0322,.7456,0;2.1205,4.2639,0;3.1205,4.261,0;2.622,4.7625,0;1.6161,2.7654,0;1.1176,3.2669,0;1.6191,3.7654,0;-1.4827,.4308,0;-1.9814,-.4359,0;3.1176,3.261,0;-5.6244,-3.2583,0;

Duplicates CHEMBL110002

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110002.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110002.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110002.sdf

Formula	C₂₂H₂₈FNO₂
MW	357.47
InChIKey	JKDCFKHUINGQAP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	5.5903
PSA	40.54
MR	110.279
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.91856
PM7_Total_Energy_ev	-4322.66222
PM7_Electronic_Energy_ev	-33601.46771
PM7_Dipole_Debye	6.14381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.737
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	403.9
PM7_COSMO_Volue_cubic_ang	458.01
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	7.737
PM7_Energy_Gap_ev	6.743
PM7_Global_Hardness_ev	3.3715
PM7_Global_Softness_ev	0.29660388551090017
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-0.842875
PM7_Electrophilicity_ev	2.826277658312324
OPENEYE_Name	(2~{E},4~{E},6~{Z})-6-fluoro-7-(1-isopropyl-3,4-dihydro-2~{H}-quinolin-6-yl)-3-methyl-nona-2,4,6-trienoic acid
SMILES	c1cc2c(cc1C(=C(C=CC(=CC(=O)O)C)F)CC)CCCN2C(C)C
Canonical_SMILES	CC/C(=C(C=CC(=CC(=O)O)C)/F)/c1ccc2c(c1)CCCN2C(C)C
InChI	1/C22H28FNO2/c1-5-19(20(23)10-8-16(4)13-22(25)26)17-9-11-21-18(14-17)7-6-12-24(21)15(2)3/h8-11,13-15H,5-7,12H2,1-4H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H28FNO2/c1-5-19(20(23)10-8-16(4)13-22(25)26)17-9-11-21-18(14-17)7-6-12-24(21)15(2)3/h8-11,13-15H,5-7,12H2,1-4H3,(H,25,26)/b10-8+,16-13+,20-19-
AuxInfo	1/1/N:18,19,20,17,21,15,14,7,1,8,2,16,9,3,22,11,4,5,10,12,6,13,26,23,24,25/E:(2,3)(25,26)/F:18,19,20,17,21,15,14,7,1,8,2,16,9,3,22,11,4,5,10,12,6,13,26,23,25,24/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;w7;;s4;s7w9;s8w10;s9;s5;s14;s15;s11;;;;s10s18;s19s20;s6s16s22;d13;s13;s12;s1;s2;s3;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s25;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;;1.7371,0,0;1.7414,1.0089,0;-1.7276,-3.0025,0;-1.7291,-2.0025,0;-3.4597,-3.0051,0;-.8653,-.5013,0;-2.5929,-3.5038,0;-.8638,-1.5013,0;-4.325,-3.5063,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-2.5915,-4.5038,0;-2.5988,.4962,0;2.6205,4.2625,0;1.6176,3.2654,0;-1.732,-.0025,0;2.6176,3.2625,0;2.6125,1.5125,0;-4.3235,-4.5063,0;-5.1917,-3.0076,0;.0029,-2,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;-1.2943,-3.2519,0;-2.1625,-1.7532,0;-3.4604,-2.5051,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;-3.0915,-4.5045,0;-2.0915,-4.5031,0;-2.5907,-5.0038,0;-2.8482,.0628,0;-2.3494,.9296,0;-3.0322,.7456,0;2.1205,4.2639,0;3.1205,4.261,0;2.622,4.7625,0;1.6161,2.7654,0;1.1176,3.2669,0;1.6191,3.7654,0;-1.4827,.4308,0;-1.9814,-.4359,0;3.1176,3.261,0;-5.6244,-3.2583,0;
Duplicates	CHEMBL110002
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110002.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110002.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110002.sdf