CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190152_p0 (2532323)

Formula C₁₄H₁₇FN₂

MW 232.3

InChIKey ZXGSXBKTNNCUFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 2.8816

PSA 19.03

MR 71.9547

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.15798

PM7_Total_Energy_ev -2786.62686

PM7_Electronic_Energy_ev -18502.76378

PM7_Dipole_Debye 3.18951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 257.65

PM7_COSMO_Volue_cubic_ang 290.56

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -4.363

PM7_Electronigativity_ev 4.363

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 2.3288193051137753

OPENEYE_Name 4-fluoro-3-[[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]methyl]-1~{H}-indole

SMILES c1cc2c(c(c[nH]2)CC3CCCN3C)c(c1)F

Canonical_SMILES CN1CCC[C@@H]1Cc1c[nH]c2c1c(F)ccc2

InChI 1/C14H17FN2/c1-17-7-3-4-11(17)8-10-9-16-13-6-2-5-12(15)14(10)13/h2,5-6,9,11,16H,3-4,7-8H2,1H3

InChI_3D 1S/C14H17FN2/c1-17-7-3-4-11(17)8-10-9-16-13-6-2-5-12(15)14(10)13/h2,5-6,9,11,16H,3-4,7-8H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:13,1,9,10,3,2,11,14,4,6,12,8,7,5,17,15,16/rA:34cCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s9;s9;s10;;s6s12;s4s7;s11s12s13;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;4.6288,-4.1332,0;3.6495,-3.9239,0;5.1275,-3.2665,0;3.5435,-2.9279,0;4.8299,-.8092,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.4615,-2.52,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;4.4742,-4.6087,0;5.0857,-4.3363,0;3.1495,-3.9241,0;3.597,-4.4211,0;5.5319,-3.5606,0;5.463,-2.8958,0;3.0545,-3.0322,0;5.3187,-.9145,0;4.3411,-.704,0;4.9351,-.3204,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;

Duplicates CHEMBL5190152_p0;CHEMBL5199912_p0;CHEMBL5222105_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190152_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190152_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190152_p0.sdf

Formula	C₁₄H₁₇FN₂
MW	232.3
InChIKey	ZXGSXBKTNNCUFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	2.8816
PSA	19.03
MR	71.9547
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.15798
PM7_Total_Energy_ev	-2786.62686
PM7_Electronic_Energy_ev	-18502.76378
PM7_Dipole_Debye	3.18951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	257.65
PM7_COSMO_Volue_cubic_ang	290.56
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-4.363
PM7_Electronigativity_ev	4.363
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	2.3288193051137753
OPENEYE_Name	4-fluoro-3-[[(1~{S},2~{R})-1-methylpyrrolidin-2-yl]methyl]-1~{H}-indole
SMILES	c1cc2c(c(c[nH]2)CC3CCCN3C)c(c1)F
Canonical_SMILES	CN1CCC[C@@H]1Cc1c[nH]c2c1c(F)ccc2
InChI	1/C14H17FN2/c1-17-7-3-4-11(17)8-10-9-16-13-6-2-5-12(15)14(10)13/h2,5-6,9,11,16H,3-4,7-8H2,1H3
InChI_3D	1S/C14H17FN2/c1-17-7-3-4-11(17)8-10-9-16-13-6-2-5-12(15)14(10)13/h2,5-6,9,11,16H,3-4,7-8H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:13,1,9,10,3,2,11,14,4,6,12,8,7,5,17,15,16/rA:34cCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s9;s9;s10;;s6s12;s4s7;s11s12s13;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;4.6288,-4.1332,0;3.6495,-3.9239,0;5.1275,-3.2665,0;3.5435,-2.9279,0;4.8299,-.8092,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.4615,-2.52,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;4.4742,-4.6087,0;5.0857,-4.3363,0;3.1495,-3.9241,0;3.597,-4.4211,0;5.5319,-3.5606,0;5.463,-2.8958,0;3.0545,-3.0322,0;5.3187,-.9145,0;4.3411,-.704,0;4.9351,-.3204,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;
Duplicates	CHEMBL5190152_p0;CHEMBL5199912_p0;CHEMBL5222105_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190152_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190152_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190152_p0.sdf