CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185491 (2527280)

Formula C₂₀H₁₅FN₂O₂

MW 334.35

InChIKey UDMQBNFANAHXHG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 4.3835

PSA 55.12

MR 94.8713

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.81544

PM7_Total_Energy_ev -4087.27186

PM7_Electronic_Energy_ev -29825.14934

PM7_Dipole_Debye 2.88213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 336.59

PM7_COSMO_Volue_cubic_ang 382.62

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 2.9831390201442427

OPENEYE_Name 9-[(4-fluorophenyl)methyl]-2-methyl-pyrido[2,3-b]indole-3-carboxylic acid

SMILES c1ccc2c(c1)c3cc(c(nc3n2Cc4ccc(cc4)F)C)C(=O)O

Canonical_SMILES Fc1ccc(cc1)Cn1c2ccccc2c2c1nc(C)c(c2)C(=O)O

InChI 1/C20H15FN2O2/c1-12-16(20(24)25)10-17-15-4-2-3-5-18(15)23(19(17)22-12)11-13-6-8-14(21)9-7-13/h2-10H,11H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H15FN2O2/c1-12-16(20(24)25)10-17-15-4-2-3-5-18(15)23(19(17)22-12)11-13-6-8-14(21)9-7-13/h2-10H,11H2,1H3,(H,24,25)

AuxInfo 1/1/N:19,1,2,3,6,4,5,7,8,9,20,16,13,15,10,12,11,14,17,18,25,21,22,23,24/E:(6,7)(8,9)(24,25)/F:19,1,2,3,6,4,5,7,8,9,20,16,13,15,10,12,11,14,17,18,25,21,22,24,23/E:(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s9;s4d5;d6s10;s7d8;d12;s11;s12;s16;s13;s16d17;s14s17s20;d18;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s24;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-3.3477,3.6441,0;-1.6127,3.6465,0;-.6715,.7607,0;-3.3491,4.6493,0;-1.6141,4.6517,0;-3.6518,-1.1492,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-4.6369,-.9329,0;-2.4796,3.1478,0;-1.6599,.5538,0;-2.4823,5.1582,0;-4.9434,.0258,0;-3.2868,.5554,0;-5.3103,-1.6722,0;-5.9203,.2397,0;-2.4782,2.1478,0;-4.2648,.7681,0;-2.4768,1.1478,0;-6.2872,-1.4587,0;-5.0067,-2.625,0;-2.4837,6.1582,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-3.78,3.3929,0;-1.1797,3.3965,0;-.5139,1.2352,0;-3.7832,4.8974,0;-1.1807,4.901,0;-3.4989,-1.6252,0;-6.0272,-.2487,0;-5.8133,.7281,0;-6.4087,.3467,0;-1.9782,2.1485,0;-2.9782,2.1471,0;-5.3434,-2.9947,0;

Duplicates CHEMBL5185491

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185491.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185491.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185491.sdf

Formula	C₂₀H₁₅FN₂O₂
MW	334.35
InChIKey	UDMQBNFANAHXHG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	4.3835
PSA	55.12
MR	94.8713
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.81544
PM7_Total_Energy_ev	-4087.27186
PM7_Electronic_Energy_ev	-29825.14934
PM7_Dipole_Debye	2.88213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	336.59
PM7_COSMO_Volue_cubic_ang	382.62
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	2.9831390201442427
OPENEYE_Name	9-[(4-fluorophenyl)methyl]-2-methyl-pyrido[2,3-b]indole-3-carboxylic acid
SMILES	c1ccc2c(c1)c3cc(c(nc3n2Cc4ccc(cc4)F)C)C(=O)O
Canonical_SMILES	Fc1ccc(cc1)Cn1c2ccccc2c2c1nc(C)c(c2)C(=O)O
InChI	1/C20H15FN2O2/c1-12-16(20(24)25)10-17-15-4-2-3-5-18(15)23(19(17)22-12)11-13-6-8-14(21)9-7-13/h2-10H,11H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H15FN2O2/c1-12-16(20(24)25)10-17-15-4-2-3-5-18(15)23(19(17)22-12)11-13-6-8-14(21)9-7-13/h2-10H,11H2,1H3,(H,24,25)
AuxInfo	1/1/N:19,1,2,3,6,4,5,7,8,9,20,16,13,15,10,12,11,14,17,18,25,21,22,23,24/E:(6,7)(8,9)(24,25)/F:19,1,2,3,6,4,5,7,8,9,20,16,13,15,10,12,11,14,17,18,25,21,22,24,23/E:(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;d9s10;s9;s4d5;d6s10;s7d8;d12;s11;s12;s16;s13;s16d17;s14s17s20;d18;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s24;/rC:-.3205,-.9605,0;;-1.3124,-1.1604,0;-3.3477,3.6441,0;-1.6127,3.6465,0;-.6715,.7607,0;-3.3491,4.6493,0;-1.6141,4.6517,0;-3.6518,-1.1492,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-4.6369,-.9329,0;-2.4796,3.1478,0;-1.6599,.5538,0;-2.4823,5.1582,0;-4.9434,.0258,0;-3.2868,.5554,0;-5.3103,-1.6722,0;-5.9203,.2397,0;-2.4782,2.1478,0;-4.2648,.7681,0;-2.4768,1.1478,0;-6.2872,-1.4587,0;-5.0067,-2.625,0;-2.4837,6.1582,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-3.78,3.3929,0;-1.1797,3.3965,0;-.5139,1.2352,0;-3.7832,4.8974,0;-1.1807,4.901,0;-3.4989,-1.6252,0;-6.0272,-.2487,0;-5.8133,.7281,0;-6.4087,.3467,0;-1.9782,2.1485,0;-2.9782,2.1471,0;-5.3434,-2.9947,0;
Duplicates	CHEMBL5185491
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185491.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185491.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185491.sdf