CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108156 (8721)

Formula C₂₀H₁₄F₃NO₃

MW 373.34

InChIKey XOMMBWOMNIXPQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.5519

PSA 46.61

MR 94.826

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.15484

PM7_Total_Energy_ev -5114.08317

PM7_Electronic_Energy_ev -35266.56935

PM7_Dipole_Debye 6.05304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 357.93

PM7_COSMO_Volue_cubic_ang 404.25

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 3.297867860213733

OPENEYE_Name 9~{H}-fluoren-9-yl 4-(2,2,2-trifluoroacetyl)-2,3-dihydropyrrole-1-carboxylate

SMILES c1ccc2c(c1)-c3ccccc3C2OC(=O)N4C=C(CC4)C(=O)C(F)(F)F

Canonical_SMILES O=C(N1CCC(=C1)C(=O)C(F)(F)F)OC1c2ccccc2c2c1cccc2

InChI 1/C20H14F3NO3/c21-20(22,23)18(25)12-9-10-24(11-12)19(26)27-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,11,17H,9-10H2

InChI_3D 1S/C20H14F3NO3/c21-20(22,23)18(25)12-9-10-24(11-12)19(26)27-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,11,17H,9-10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,17,18,13,14,9,10,11,12,19,15,16,20,25,26,27,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(21,22,23)/rA:41nCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;d13;s14;;s14;s17;s11s12;s15;s13s16s18;d15;d16;s16s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s19;/rC:-3.3669,4.1317,0;-.1878,7.0515,0;-2.95,3.2156,0;.6948,6.5553,0;-2.7824,4.9536,0;-1.0569,6.5333,0;-1.9487,3.1215,0;.7083,5.5407,0;-1.784,4.8521,0;-1.0455,5.5264,0;-1.367,3.936,0;-.1629,5.03,0;-.3065,.9518,0;;-.5888,-.8082,0;.4993,2.5426,0;1.0015,0,0;1.3133,.9518,0;-.369,4.0413,0;-1.5832,-.7024,0;.5008,1.5426,0;-.1833,-1.7223,0;1.3645,3.0439,0;-.3675,3.0413,0;-1.4774,.292,0;-1.6891,-1.6968,0;-2.5776,-.5966,0;-3.8646,4.1794,0;-.1942,7.5515,0;-3.24,2.8083,0;1.1247,6.8106,0;-2.9889,5.409,0;-1.4931,6.7778,0;-1.7409,2.6667,0;1.1438,5.295,0;-.7821,1.1061,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.1284,3.9904,0;

Duplicates CHEMBL108156

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108156.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108156.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108156.sdf

Formula	C₂₀H₁₄F₃NO₃
MW	373.34
InChIKey	XOMMBWOMNIXPQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.5519
PSA	46.61
MR	94.826
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.15484
PM7_Total_Energy_ev	-5114.08317
PM7_Electronic_Energy_ev	-35266.56935
PM7_Dipole_Debye	6.05304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	357.93
PM7_COSMO_Volue_cubic_ang	404.25
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	3.297867860213733
OPENEYE_Name	9~{H}-fluoren-9-yl 4-(2,2,2-trifluoroacetyl)-2,3-dihydropyrrole-1-carboxylate
SMILES	c1ccc2c(c1)-c3ccccc3C2OC(=O)N4C=C(CC4)C(=O)C(F)(F)F
Canonical_SMILES	O=C(N1CCC(=C1)C(=O)C(F)(F)F)OC1c2ccccc2c2c1cccc2
InChI	1/C20H14F3NO3/c21-20(22,23)18(25)12-9-10-24(11-12)19(26)27-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,11,17H,9-10H2
InChI_3D	1S/C20H14F3NO3/c21-20(22,23)18(25)12-9-10-24(11-12)19(26)27-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,11,17H,9-10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,17,18,13,14,9,10,11,12,19,15,16,20,25,26,27,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(13,14)(15,16)(21,22,23)/rA:41nCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;d13;s14;;s14;s17;s11s12;s15;s13s16s18;d15;d16;s16s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s19;/rC:-3.3669,4.1317,0;-.1878,7.0515,0;-2.95,3.2156,0;.6948,6.5553,0;-2.7824,4.9536,0;-1.0569,6.5333,0;-1.9487,3.1215,0;.7083,5.5407,0;-1.784,4.8521,0;-1.0455,5.5264,0;-1.367,3.936,0;-.1629,5.03,0;-.3065,.9518,0;;-.5888,-.8082,0;.4993,2.5426,0;1.0015,0,0;1.3133,.9518,0;-.369,4.0413,0;-1.5832,-.7024,0;.5008,1.5426,0;-.1833,-1.7223,0;1.3645,3.0439,0;-.3675,3.0413,0;-1.4774,.292,0;-1.6891,-1.6968,0;-2.5776,-.5966,0;-3.8646,4.1794,0;-.1942,7.5515,0;-3.24,2.8083,0;1.1247,6.8106,0;-2.9889,5.409,0;-1.4931,6.7778,0;-1.7409,2.6667,0;1.1438,5.295,0;-.7821,1.1061,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.1284,3.9904,0;
Duplicates	CHEMBL108156
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108156.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108156.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108156.sdf