CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109086 (9740)

Formula C₁₅H₁₇FN₂O₂

MW 276.31

InChIKey TZBQFPHBXMWVJP-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

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 1.93

logP 2.7752

PSA 54.12

MR 74.6374

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.67476

PM7_Total_Energy_ev -3499.36635

PM7_Electronic_Energy_ev -24308.97091

PM7_Dipole_Debye 3.48113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.41

PM7_LUMO_Energy_ev -0.381

PM7_COSMO_Area_square_ang 280.98

PM7_COSMO_Volue_cubic_ang 338.92

PM7_Electron_Affinity_ev 0.381

PM7_Ionization_Energy_ev 8.41

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -4.3955

PM7_Electronigativity_ev 4.3955

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 2.4063295864989414

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

SMILES c1c2c(c[nH]c2cc(c1OC)F)CCNC(=O)C3CC3

Canonical_SMILES COc1cc2c(CCNC(=O)C3CC3)c[nH]c2cc1F

InChI 1/C15H17FN2O2/c1-20-14-6-11-10(8-18-13(11)7-12(14)16)4-5-17-15(19)9-2-3-9/h6-9,18H,2-5H2,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C15H17FN2O2/c1-20-14-6-11-10(8-18-13(11)7-12(14)16)4-5-17-15(19)9-2-3-9/h6-9,18H,2-5H2,1H3,(H,17,19)

AuxInfo 1/1/N:13,10,11,14,15,1,2,3,12,5,4,8,6,7,9,20,17,16,18,19/E:(2,3)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;d2s4;s1;s2d7;;;s10;s9s10s11;;s5;s14;s3s6;s9s15;d9;s7s13;s8;s1;s2;s3;s10;s10;s11;s11;s12;s13;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;5.9001,-4.1861,0;5.5257,-5.1134,0;4.9078,-4.3247,0;-1.732,-.0025,0;3.0028,-1.2636,0;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;6.3891,-4.2901,0;5.9177,-3.6864,0;5.1916,-5.4853,0;5.9499,-5.3781,0;4.4665,-4.5598,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;

Duplicates CHEMBL109086

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109086.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109086.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109086.sdf

Formula	C₁₅H₁₇FN₂O₂
MW	276.31
InChIKey	TZBQFPHBXMWVJP-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
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	1.93
logP	2.7752
PSA	54.12
MR	74.6374
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.67476
PM7_Total_Energy_ev	-3499.36635
PM7_Electronic_Energy_ev	-24308.97091
PM7_Dipole_Debye	3.48113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.41
PM7_LUMO_Energy_ev	-0.381
PM7_COSMO_Area_square_ang	280.98
PM7_COSMO_Volue_cubic_ang	338.92
PM7_Electron_Affinity_ev	0.381
PM7_Ionization_Energy_ev	8.41
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-4.3955
PM7_Electronigativity_ev	4.3955
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	2.4063295864989414
OPENEYE_Name	~{N}-[2-(6-fluoro-5-methoxy-1~{H}-indol-3-yl)ethyl]cyclopropanecarboxamide
SMILES	c1c2c(c[nH]c2cc(c1OC)F)CCNC(=O)C3CC3
Canonical_SMILES	COc1cc2c(CCNC(=O)C3CC3)c[nH]c2cc1F
InChI	1/C15H17FN2O2/c1-20-14-6-11-10(8-18-13(11)7-12(14)16)4-5-17-15(19)9-2-3-9/h6-9,18H,2-5H2,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C15H17FN2O2/c1-20-14-6-11-10(8-18-13(11)7-12(14)16)4-5-17-15(19)9-2-3-9/h6-9,18H,2-5H2,1H3,(H,17,19)
AuxInfo	1/1/N:13,10,11,14,15,1,2,3,12,5,4,8,6,7,9,20,17,16,18,19/E:(2,3)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;d2s4;s1;s2d7;;;s10;s9s10s11;;s5;s14;s3s6;s9s15;d9;s7s13;s8;s1;s2;s3;s10;s10;s11;s11;s12;s13;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;5.9001,-4.1861,0;5.5257,-5.1134,0;4.9078,-4.3247,0;-1.732,-.0025,0;3.0028,-1.2636,0;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;6.3891,-4.2901,0;5.9177,-3.6864,0;5.1916,-5.4853,0;5.9499,-5.3781,0;4.4665,-4.5598,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;
Duplicates	CHEMBL109086
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109086.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109086.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109086.sdf