CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11900 (9622)

Formula C₂₁H₁₇FN₂O₂

MW 348.38

InChIKey FATGTHLOZSXOBC-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

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 3.37

logP 4.3124

PSA 55.12

MR 99.4568

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.41822

PM7_Total_Energy_ev -4236.83637

PM7_Electronic_Energy_ev -32192.41019

PM7_Dipole_Debye 5.67102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 348.48

PM7_COSMO_Volue_cubic_ang 409.04

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.675

PM7_Global_Hardness_ev 3.8375

PM7_Global_Softness_ev 0.26058631921824105

PM7_Chemical_Potential_ev -4.6565

PM7_Electronigativity_ev 4.6565

PM7_Back_Donation_Energy_ev -0.959375

PM7_Electrophilicity_ev 2.825145570032573

OPENEYE_Name 2-[5-fluoro-2-methyl-3-(2-quinolylmethyl)indol-1-yl]acetic acid

SMILES c1ccc2c(c1)ccc(n2)Cc3c4cc(ccc4n(c3C)CC(=O)O)F

Canonical_SMILES Fc1ccc2c(c1)c(Cc1ccc3c(n1)cccc3)c(n2CC(=O)O)C

InChI 1/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)

AuxInfo 1/1/N:19,1,2,3,5,4,7,8,6,9,20,21,17,10,15,16,12,11,13,14,18,26,22,23,24,25/E:(25,26)/F:19,1,2,3,5,4,7,8,6,9,20,21,17,10,15,16,12,11,13,14,18,26,22,23,25,24/rA:43nCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;d3s4;s9;s11;d5s10;s6d11;s7d9;s8;d12;;s17;s12s16;s18;s13d16;s14s17s21;d18;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s25;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;6.6404,4.1503,0;5.9669,4.8973,0;3.4805,-.0073,0;4.6705,3.7425,0;1.7371,0,0;5.3328,2.9932,0;5.2222,1.9921,0;1.7414,1.0089,0;6.3189,3.1973,0;4.982,4.6934,0;3.4848,1.0014,0;6.1401,1.5776,0;8.8056,2.103,0;6.3429,.5984,0;4.3535,1.4968,0;7.8117,2.2127,0;2.6125,1.5125,0;6.8177,2.3225,0;9.2075,1.1873,0;9.3977,2.9089,0;4.3158,5.4391,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;7.13,4.2517,0;6.1226,5.3724,0;3.9121,-.2597,0;4.1809,3.6413,0;6.8325,.6998,0;5.8532,.497,0;6.4443,.1088,0;4.6012,1.0624,0;4.1058,1.9311,0;7.7568,1.7157,0;7.8666,2.7097,0;9.8947,2.854,0;

Duplicates DB11900

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11900.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11900.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11900.sdf

Formula	C₂₁H₁₇FN₂O₂
MW	348.38
InChIKey	FATGTHLOZSXOBC-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
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	3.37
logP	4.3124
PSA	55.12
MR	99.4568
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.41822
PM7_Total_Energy_ev	-4236.83637
PM7_Electronic_Energy_ev	-32192.41019
PM7_Dipole_Debye	5.67102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	348.48
PM7_COSMO_Volue_cubic_ang	409.04
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.675
PM7_Global_Hardness_ev	3.8375
PM7_Global_Softness_ev	0.26058631921824105
PM7_Chemical_Potential_ev	-4.6565
PM7_Electronigativity_ev	4.6565
PM7_Back_Donation_Energy_ev	-0.959375
PM7_Electrophilicity_ev	2.825145570032573
OPENEYE_Name	2-[5-fluoro-2-methyl-3-(2-quinolylmethyl)indol-1-yl]acetic acid
SMILES	c1ccc2c(c1)ccc(n2)Cc3c4cc(ccc4n(c3C)CC(=O)O)F
Canonical_SMILES	Fc1ccc2c(c1)c(Cc1ccc3c(n1)cccc3)c(n2CC(=O)O)C
InChI	1/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)
AuxInfo	1/1/N:19,1,2,3,5,4,7,8,6,9,20,21,17,10,15,16,12,11,13,14,18,26,22,23,24,25/E:(25,26)/F:19,1,2,3,5,4,7,8,6,9,20,21,17,10,15,16,12,11,13,14,18,26,22,23,25,24/rA:43nCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;d3s4;s9;s11;d5s10;s6d11;s7d9;s8;d12;;s17;s12s16;s18;s13d16;s14s17s21;d18;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s25;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;6.6404,4.1503,0;5.9669,4.8973,0;3.4805,-.0073,0;4.6705,3.7425,0;1.7371,0,0;5.3328,2.9932,0;5.2222,1.9921,0;1.7414,1.0089,0;6.3189,3.1973,0;4.982,4.6934,0;3.4848,1.0014,0;6.1401,1.5776,0;8.8056,2.103,0;6.3429,.5984,0;4.3535,1.4968,0;7.8117,2.2127,0;2.6125,1.5125,0;6.8177,2.3225,0;9.2075,1.1873,0;9.3977,2.9089,0;4.3158,5.4391,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;7.13,4.2517,0;6.1226,5.3724,0;3.9121,-.2597,0;4.1809,3.6413,0;6.8325,.6998,0;5.8532,.497,0;6.4443,.1088,0;4.6012,1.0624,0;4.1058,1.9311,0;7.7568,1.7157,0;7.8666,2.7097,0;9.8947,2.854,0;
Duplicates	DB11900
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11900.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11900.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11900.sdf