CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100315 (336)

Formula C₁₇H₁₆FNO₃

MW 301.32

InChIKey GOPNUXYJWJBYSN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 3

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 3.29

logP 2.9715

PSA 48.3

MR 81.3235

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.61707

PM7_Total_Energy_ev -3840.89485

PM7_Electronic_Energy_ev -24751.22015

PM7_Dipole_Debye 3.4045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 337.25

PM7_COSMO_Volue_cubic_ang 354.73

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -5.109

PM7_Electronigativity_ev 5.109

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 3.100722380612972

OPENEYE_Name ethyl (~{E})-3-[4-(4-fluorobenzoyl)-1-methyl-pyrrol-2-yl]prop-2-enoate

SMILES c1cc(ccc1C(=O)c2cc(n(c2)C)C=CC(=O)OCC)F

Canonical_SMILES CCOC(=O)/C=C/c1cc(cn1C)C(=O)c1ccc(cc1)F

InChI 1/C17H16FNO3/c1-3-22-16(20)9-8-15-10-13(11-19(15)2)17(21)12-4-6-14(18)7-5-12/h4-11H,3H2,1-2H3

InChI_3D 1S/C17H16FNO3/c1-3-22-16(20)9-8-15-10-13(11-19(15)2)17(21)12-4-6-14(18)7-5-12/h4-11H,3H2,1-2H3/b9-8+

AuxInfo 1/0/N:15,16,17,1,2,3,4,11,12,5,6,7,8,9,10,14,13,22,18,20,19,21/E:(4,5)(6,7)/rA:38nCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6;s3d4;d5;s10;w11;s7s8;s12;;;s15;s6s10s16;d13;d14;s14s17;s9;s1;s2;s3;s4;s5;s6;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;/rC:1.7696,-2.5308,0;.1855,-1.8232,0;1.3597,-3.4486,0;-.2245,-2.741,0;;1.3133,.9518,0;1.1805,-1.7228,0;1.0015,0,0;.3606,-3.5584,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;1.5883,-.8097,0;-2.9517,.8996,0;-5.597,.8474,0;.4993,2.5426,0;-4.6458,.5388,0;.5008,1.5426,0;2.583,-.7064,0;-3.1601,1.8777,0;-3.6946,.2302,0;-.0473,-4.4714,0;2.2669,-2.4784,0;-.1073,-1.4179,0;1.6543,-3.8526,0;-.7219,-2.7912,0;-.2944,-.4041,0;1.789,1.1056,0;-1.3618,1.7495,0;-1.8964,.102,0;-5.7513,.3718,0;-5.4427,1.323,0;-6.0726,1.0017,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-4.4915,1.0144,0;-4.8001,.0632,0;

Duplicates CHEMBL100315

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100315.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100315.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100315.sdf

Formula	C₁₇H₁₆FNO₃
MW	301.32
InChIKey	GOPNUXYJWJBYSN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	3
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	3.29
logP	2.9715
PSA	48.3
MR	81.3235
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.61707
PM7_Total_Energy_ev	-3840.89485
PM7_Electronic_Energy_ev	-24751.22015
PM7_Dipole_Debye	3.4045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	337.25
PM7_COSMO_Volue_cubic_ang	354.73
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-5.109
PM7_Electronigativity_ev	5.109
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	3.100722380612972
OPENEYE_Name	ethyl (~{E})-3-[4-(4-fluorobenzoyl)-1-methyl-pyrrol-2-yl]prop-2-enoate
SMILES	c1cc(ccc1C(=O)c2cc(n(c2)C)C=CC(=O)OCC)F
Canonical_SMILES	CCOC(=O)/C=C/c1cc(cn1C)C(=O)c1ccc(cc1)F
InChI	1/C17H16FNO3/c1-3-22-16(20)9-8-15-10-13(11-19(15)2)17(21)12-4-6-14(18)7-5-12/h4-11H,3H2,1-2H3
InChI_3D	1S/C17H16FNO3/c1-3-22-16(20)9-8-15-10-13(11-19(15)2)17(21)12-4-6-14(18)7-5-12/h4-11H,3H2,1-2H3/b9-8+
AuxInfo	1/0/N:15,16,17,1,2,3,4,11,12,5,6,7,8,9,10,14,13,22,18,20,19,21/E:(4,5)(6,7)/rA:38nCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6;s3d4;d5;s10;w11;s7s8;s12;;;s15;s6s10s16;d13;d14;s14s17;s9;s1;s2;s3;s4;s5;s6;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;/rC:1.7696,-2.5308,0;.1855,-1.8232,0;1.3597,-3.4486,0;-.2245,-2.741,0;;1.3133,.9518,0;1.1805,-1.7228,0;1.0015,0,0;.3606,-3.5584,0;-.3065,.9518,0;-1.2577,1.2604,0;-2.0006,.591,0;1.5883,-.8097,0;-2.9517,.8996,0;-5.597,.8474,0;.4993,2.5426,0;-4.6458,.5388,0;.5008,1.5426,0;2.583,-.7064,0;-3.1601,1.8777,0;-3.6946,.2302,0;-.0473,-4.4714,0;2.2669,-2.4784,0;-.1073,-1.4179,0;1.6543,-3.8526,0;-.7219,-2.7912,0;-.2944,-.4041,0;1.789,1.1056,0;-1.3618,1.7495,0;-1.8964,.102,0;-5.7513,.3718,0;-5.4427,1.323,0;-6.0726,1.0017,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;-4.4915,1.0144,0;-4.8001,.0632,0;
Duplicates	CHEMBL100315
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100315.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100315.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100315.sdf