CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109993 (10778)

Formula C₂₃H₃₀FNO₂

MW 371.5

InChIKey XBYXPZOEILHORN-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

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 5.56

logP 5.9804

PSA 40.54

MR 115.086

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.59552

PM7_Total_Energy_ev -4472.63853

PM7_Electronic_Energy_ev -35822.67194

PM7_Dipole_Debye 5.7295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.78

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 421.5

PM7_COSMO_Volue_cubic_ang 479.55

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 7.78

PM7_Energy_Gap_ev 6.765

PM7_Global_Hardness_ev 3.3825

PM7_Global_Softness_ev 0.29563932002956395

PM7_Chemical_Potential_ev -4.3975

PM7_Electronigativity_ev 4.3975

PM7_Back_Donation_Energy_ev -0.845625

PM7_Electrophilicity_ev 2.8585375092387286

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

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

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

InChI 1/C23H30FNO2/c1-5-7-20(21(24)11-9-17(4)14-23(26)27)18-10-12-22-19(15-18)8-6-13-25(22)16(2)3/h9-12,14-16H,5-8,13H2,1-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H30FNO2/c1-5-7-20(21(24)11-9-17(4)14-23(26)27)18-10-12-22-19(15-18)8-6-13-25(22)16(2)3/h9-12,14-16H,5-8,13H2,1-4H3,(H,26,27)/b11-9+,17-14+,21-20-

AuxInfo 1/1/N:18,19,20,17,22,15,21,14,7,1,8,2,16,9,3,23,11,4,5,10,12,6,13,27,24,25,26/E:(2,3)(26,27)/F:18,19,20,17,22,15,21,14,7,1,8,2,16,9,3,23,11,4,5,10,12,6,13,27,24,26,25/E:(2,3)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;w7;;s4;s7w9;s8w10;s9;s5;s14;s15;s11;;;;s10;s18s21;s19s20;s6s16s23;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;s22;s23;s26;/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;-3.4656,.9949,0;2.6205,4.2625,0;1.6176,3.2654,0;-1.732,-.0025,0;-2.5988,.4962,0;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;-3.2162,1.4283,0;-3.7149,.5615,0;-3.8989,1.2443,0;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;-2.8482,.0628,0;-2.3494,.9296,0;3.1176,3.261,0;-5.6244,-3.2583,0;

Duplicates CHEMBL109993

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109993.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109993.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109993.sdf

Formula	C₂₃H₃₀FNO₂
MW	371.5
InChIKey	XBYXPZOEILHORN-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
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	5.56
logP	5.9804
PSA	40.54
MR	115.086
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.59552
PM7_Total_Energy_ev	-4472.63853
PM7_Electronic_Energy_ev	-35822.67194
PM7_Dipole_Debye	5.7295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.78
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	421.5
PM7_COSMO_Volue_cubic_ang	479.55
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	7.78
PM7_Energy_Gap_ev	6.765
PM7_Global_Hardness_ev	3.3825
PM7_Global_Softness_ev	0.29563932002956395
PM7_Chemical_Potential_ev	-4.3975
PM7_Electronigativity_ev	4.3975
PM7_Back_Donation_Energy_ev	-0.845625
PM7_Electrophilicity_ev	2.8585375092387286
OPENEYE_Name	(2~{E},4~{E},6~{Z})-6-fluoro-7-(1-isopropyl-3,4-dihydro-2~{H}-quinolin-6-yl)-3-methyl-deca-2,4,6-trienoic acid
SMILES	c1cc2c(cc1C(=C(C=CC(=CC(=O)O)C)F)CCC)CCCN2C(C)C
Canonical_SMILES	CCC/C(=C(C=CC(=CC(=O)O)C)/F)/c1ccc2c(c1)CCCN2C(C)C
InChI	1/C23H30FNO2/c1-5-7-20(21(24)11-9-17(4)14-23(26)27)18-10-12-22-19(15-18)8-6-13-25(22)16(2)3/h9-12,14-16H,5-8,13H2,1-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H30FNO2/c1-5-7-20(21(24)11-9-17(4)14-23(26)27)18-10-12-22-19(15-18)8-6-13-25(22)16(2)3/h9-12,14-16H,5-8,13H2,1-4H3,(H,26,27)/b11-9+,17-14+,21-20-
AuxInfo	1/1/N:18,19,20,17,22,15,21,14,7,1,8,2,16,9,3,23,11,4,5,10,12,6,13,27,24,25,26/E:(2,3)(26,27)/F:18,19,20,17,22,15,21,14,7,1,8,2,16,9,3,23,11,4,5,10,12,6,13,27,24,26,25/E:(2,3)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;w7;;s4;s7w9;s8w10;s9;s5;s14;s15;s11;;;;s10;s18s21;s19s20;s6s16s23;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;s22;s23;s26;/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;-3.4656,.9949,0;2.6205,4.2625,0;1.6176,3.2654,0;-1.732,-.0025,0;-2.5988,.4962,0;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;-3.2162,1.4283,0;-3.7149,.5615,0;-3.8989,1.2443,0;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;-2.8482,.0628,0;-2.3494,.9296,0;3.1176,3.261,0;-5.6244,-3.2583,0;
Duplicates	CHEMBL109993
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109993.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109993.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109993.sdf