CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190152_p7 (2532324)

Formula C₁₄H₁₈FN₂

MW 233.31

InChIKey ZXGSXBKTNNCUFJ-JMOWXCJKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.0958

PSA 20.23

MR 72.9174

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.71406

PM7_Total_Energy_ev -2794.18243

PM7_Electronic_Energy_ev -18909.42707

PM7_Dipole_Debye 10.16384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.345

PM7_LUMO_Energy_ev -3.506

PM7_COSMO_Area_square_ang 258.53

PM7_COSMO_Volue_cubic_ang 293.23

PM7_Electron_Affinity_ev 3.506

PM7_Ionization_Energy_ev 11.345

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -7.4255

PM7_Electronigativity_ev 7.4255

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 7.033811742569205

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

SMILES c1cc2c(c(c[nH]2)CC3CCC[NH+]3C)c(c1)F

Canonical_SMILES C[N@H+]1CCC[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/p+1/fC14H18FN2/h17H/q+1

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/p+1/t11-/m1/s1

AuxInfo 1/1/N:13,1,9,10,3,2,11,14,4,6,12,8,7,5,17,15,16/F:m/rA:35cCCCCCCCCCCCCCCNN+FHHHHHHHHHHHHHHHHHH/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;s16;/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;5.8806,-1.496,0;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;6.1732,-1.9015,0;5.5881,-1.0906,0;6.2861,-1.2035,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;4.2124,-2.0865,0;

Duplicates CHEMBL5190152_p7;CHEMBL5199912_p7;CHEMBL5222105_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190152_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190152_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190152_p7.sdf

Formula	C₁₄H₁₈FN₂
MW	233.31
InChIKey	ZXGSXBKTNNCUFJ-JMOWXCJKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.0958
PSA	20.23
MR	72.9174
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.71406
PM7_Total_Energy_ev	-2794.18243
PM7_Electronic_Energy_ev	-18909.42707
PM7_Dipole_Debye	10.16384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.345
PM7_LUMO_Energy_ev	-3.506
PM7_COSMO_Area_square_ang	258.53
PM7_COSMO_Volue_cubic_ang	293.23
PM7_Electron_Affinity_ev	3.506
PM7_Ionization_Energy_ev	11.345
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-7.4255
PM7_Electronigativity_ev	7.4255
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	7.033811742569205
OPENEYE_Name	4-fluoro-3-[[(1~{S},2~{R})-1-methylpyrrolidin-1-ium-2-yl]methyl]-1~{H}-indole
SMILES	c1cc2c(c(c[nH]2)CC3CCC[NH+]3C)c(c1)F
Canonical_SMILES	C[N@H+]1CCC[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/p+1/fC14H18FN2/h17H/q+1
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/p+1/t11-/m1/s1
AuxInfo	1/1/N:13,1,9,10,3,2,11,14,4,6,12,8,7,5,17,15,16/F:m/rA:35cCCCCCCCCCCCCCCNN+FHHHHHHHHHHHHHHHHHH/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;s16;/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;5.8806,-1.496,0;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;6.1732,-1.9015,0;5.5881,-1.0906,0;6.2861,-1.2035,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;4.2124,-2.0865,0;
Duplicates	CHEMBL5190152_p7;CHEMBL5199912_p7;CHEMBL5222105_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190152_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190152_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190152_p7.sdf