CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111599 (12647)

Formula C₁₅H₁₉FN₂O₂

MW 278.33

InChIKey CJUJBAGNNZBARA-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.1653

PSA 54.12

MR 76.7514

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.50416

PM7_Total_Energy_ev -3527.65204

PM7_Electronic_Energy_ev -24519.25303

PM7_Dipole_Debye 4.37505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 294.38

PM7_COSMO_Volue_cubic_ang 346.76

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -4.479

PM7_Electronigativity_ev 4.479

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 2.4983114570361145

OPENEYE_Name ~{N}-[2-(6-fluoro-5-methoxy-1~{H}-indol-3-yl)ethyl]butanamide

SMILES c1c2c(c[nH]c2cc(c1OC)F)CCNC(=O)CCC

Canonical_SMILES CCCC(=O)NCCc1c[nH]c2c1cc(OC)c(c2)F

InChI 1/C15H19FN2O2/c1-3-4-15(19)17-6-5-10-9-18-13-8-12(16)14(20-2)7-11(10)13/h7-9,18H,3-6H2,1-2H3,(H,17,19)/f/h17H

InChI_3D 1S/C15H19FN2O2/c1-3-4-15(19)17-6-5-10-9-18-13-8-12(16)14(20-2)7-11(10)13/h7-9,18H,3-6H2,1-2H3,(H,17,19)

AuxInfo 1/1/N:10,11,14,13,12,15,1,2,3,5,4,8,6,7,9,20,17,16,18,19/F:m/rA:39nCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;d2s4;s1;s2d7;;;;s5;s9;s10s13;s12;s3s6;s9s15;d9;s7s11;s8;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;0,1.0058,0;4.5988,-3.3737,0;5.5258,-6.2269,0;-1.732,-.0025,0;3.0028,-1.2636,0;4.9078,-4.3247,0;5.2168,-5.2758,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.268,-2.6306,0;-.8653,-.5013,0;-.8675,1.5032,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.0013,-6.0724,0;5.0502,-6.3814,0;5.6802,-6.7024,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.3834,-4.1703,0;4.4323,-4.4792,0;4.7413,-5.4303,0;5.6923,-5.1213,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;

Duplicates CHEMBL111599

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111599.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111599.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111599.sdf

Formula	C₁₅H₁₉FN₂O₂
MW	278.33
InChIKey	CJUJBAGNNZBARA-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.1653
PSA	54.12
MR	76.7514
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.50416
PM7_Total_Energy_ev	-3527.65204
PM7_Electronic_Energy_ev	-24519.25303
PM7_Dipole_Debye	4.37505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	294.38
PM7_COSMO_Volue_cubic_ang	346.76
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-4.479
PM7_Electronigativity_ev	4.479
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	2.4983114570361145
OPENEYE_Name	~{N}-[2-(6-fluoro-5-methoxy-1~{H}-indol-3-yl)ethyl]butanamide
SMILES	c1c2c(c[nH]c2cc(c1OC)F)CCNC(=O)CCC
Canonical_SMILES	CCCC(=O)NCCc1c[nH]c2c1cc(OC)c(c2)F
InChI	1/C15H19FN2O2/c1-3-4-15(19)17-6-5-10-9-18-13-8-12(16)14(20-2)7-11(10)13/h7-9,18H,3-6H2,1-2H3,(H,17,19)/f/h17H
InChI_3D	1S/C15H19FN2O2/c1-3-4-15(19)17-6-5-10-9-18-13-8-12(16)14(20-2)7-11(10)13/h7-9,18H,3-6H2,1-2H3,(H,17,19)
AuxInfo	1/1/N:10,11,14,13,12,15,1,2,3,5,4,8,6,7,9,20,17,16,18,19/F:m/rA:39nCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;d2s4;s1;s2d7;;;;s5;s9;s10s13;s12;s3s6;s9s15;d9;s7s11;s8;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;0,1.0058,0;4.5988,-3.3737,0;5.5258,-6.2269,0;-1.732,-.0025,0;3.0028,-1.2636,0;4.9078,-4.3247,0;5.2168,-5.2758,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.268,-2.6306,0;-.8653,-.5013,0;-.8675,1.5032,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.0013,-6.0724,0;5.0502,-6.3814,0;5.6802,-6.7024,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.3834,-4.1703,0;4.4323,-4.4792,0;4.7413,-5.4303,0;5.6923,-5.1213,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;
Duplicates	CHEMBL111599
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111599.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111599.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111599.sdf