CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198101 (2541013)

Formula C₂₄H₁₅FN₂O₂

MW 382.39

InChIKey KTYUVMYROXMWLS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 6.0113

PSA 58.89

MR 111.066

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.63959

PM7_Total_Energy_ev -4576.26302

PM7_Electronic_Energy_ev -34242.34659

PM7_Dipole_Debye 3.75482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 398.84

PM7_COSMO_Volue_cubic_ang 436.99

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 3.172912812333865

OPENEYE_Name (~{E})-3-[1-(4-fluorophenyl)-9~{H}-pyrido[3,4-b]indol-3-yl]-1-(2-furyl)prop-2-en-1-one

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccc(cc4)F)C=CC(=O)c5ccco5

Canonical_SMILES Fc1ccc(cc1)c1nc(/C=C/C(=O)c2ccco2)cc2c1[nH]c1c2cccc1

InChI 1/C24H15FN2O2/c25-16-9-7-15(8-10-16)23-24-19(18-4-1-2-5-20(18)27-24)14-17(26-23)11-12-21(28)22-6-3-13-29-22/h1-14,27H

InChI_3D 1S/C24H15FN2O2/c25-16-9-7-15(8-10-16)23-24-19(18-4-1-2-5-20(18)27-24)14-17(26-23)11-12-21(28)22-6-3-13-29-22/h1-14,27H/b12-11+

AuxInfo 1/0/N:1,2,3,4,7,10,5,6,8,9,22,23,12,11,15,18,20,13,14,16,24,21,19,17,29,25,26,27,28/E:(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d5;s6;s3;;d3;d4;d11s13;s5d6;d7s13;s14;s8d9;s15d17;s11;d10;s20;w22;s21s23;s19d20;s16s17;d24;s12s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s26;/rC:;-.3143,.9606,0;9.0084,-.2607,0;.9816,-.2059,0;3.5853,3.3965,0;5.2357,2.8615,0;.3605,1.7075,0;3.8952,4.3527,0;5.5457,3.8177,0;8.0123,-.1568,0;3.3258,-.2052,0;9.2145,-1.2392,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;1.3429,1.4971,0;2.9705,1.497,0;4.877,4.5682,0;3.9487,1.7045,0;4.3095,.0013,0;7.6034,-1.0712,0;4.9782,-.7423,0;5.9565,-.5349,0;6.6251,-1.2785,0;4.6201,.9615,0;2.1552,2.0893,0;6.3155,-2.2294,0;8.3502,-1.7431,0;5.1854,5.5195,0;-.3337,-.3724,0;-.8034,1.0645,0;9.3431,.1107,0;1.1369,-.6812,0;3.0964,3.2915,0;5.57,2.4897,0;.2068,2.1833,0;3.5593,4.7231,0;6.035,3.9206,0;7.7624,.2763,0;3.1701,-.6803,0;9.6715,-1.442,0;4.8234,-1.2177,0;6.1112,-.0595,0;2.1548,2.5893,0;

Duplicates CHEMBL5198101

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198101.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198101.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198101.sdf

Formula	C₂₄H₁₅FN₂O₂
MW	382.39
InChIKey	KTYUVMYROXMWLS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	6.0113
PSA	58.89
MR	111.066
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.63959
PM7_Total_Energy_ev	-4576.26302
PM7_Electronic_Energy_ev	-34242.34659
PM7_Dipole_Debye	3.75482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	398.84
PM7_COSMO_Volue_cubic_ang	436.99
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	3.172912812333865
OPENEYE_Name	(~{E})-3-[1-(4-fluorophenyl)-9~{H}-pyrido[3,4-b]indol-3-yl]-1-(2-furyl)prop-2-en-1-one
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccc(cc4)F)C=CC(=O)c5ccco5
Canonical_SMILES	Fc1ccc(cc1)c1nc(/C=C/C(=O)c2ccco2)cc2c1[nH]c1c2cccc1
InChI	1/C24H15FN2O2/c25-16-9-7-15(8-10-16)23-24-19(18-4-1-2-5-20(18)27-24)14-17(26-23)11-12-21(28)22-6-3-13-29-22/h1-14,27H
InChI_3D	1S/C24H15FN2O2/c25-16-9-7-15(8-10-16)23-24-19(18-4-1-2-5-20(18)27-24)14-17(26-23)11-12-21(28)22-6-3-13-29-22/h1-14,27H/b12-11+
AuxInfo	1/0/N:1,2,3,4,7,10,5,6,8,9,22,23,12,11,15,18,20,13,14,16,24,21,19,17,29,25,26,27,28/E:(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d5;s6;s3;;d3;d4;d11s13;s5d6;d7s13;s14;s8d9;s15d17;s11;d10;s20;w22;s21s23;s19d20;s16s17;d24;s12s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s26;/rC:;-.3143,.9606,0;9.0084,-.2607,0;.9816,-.2059,0;3.5853,3.3965,0;5.2357,2.8615,0;.3605,1.7075,0;3.8952,4.3527,0;5.5457,3.8177,0;8.0123,-.1568,0;3.3258,-.2052,0;9.2145,-1.2392,0;1.6513,.5386,0;2.6563,.5419,0;4.2571,2.6558,0;1.3429,1.4971,0;2.9705,1.497,0;4.877,4.5682,0;3.9487,1.7045,0;4.3095,.0013,0;7.6034,-1.0712,0;4.9782,-.7423,0;5.9565,-.5349,0;6.6251,-1.2785,0;4.6201,.9615,0;2.1552,2.0893,0;6.3155,-2.2294,0;8.3502,-1.7431,0;5.1854,5.5195,0;-.3337,-.3724,0;-.8034,1.0645,0;9.3431,.1107,0;1.1369,-.6812,0;3.0964,3.2915,0;5.57,2.4897,0;.2068,2.1833,0;3.5593,4.7231,0;6.035,3.9206,0;7.7624,.2763,0;3.1701,-.6803,0;9.6715,-1.442,0;4.8234,-1.2177,0;6.1112,-.0595,0;2.1548,2.5893,0;
Duplicates	CHEMBL5198101
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198101.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198101.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198101.sdf