CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100611_p7 (641)

Formula C₁₄H₂₀N

MW 202.32

InChIKey HTFZSXPLQFPODP-PEBMHXIDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.3362

PSA 4.44

MR 71.0347

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.60422

PM7_Total_Energy_ev -2169.28271

PM7_Electronic_Energy_ev -14893.58682

PM7_Dipole_Debye 9.28646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.294

PM7_LUMO_Energy_ev -3.656

PM7_COSMO_Area_square_ang 256.57

PM7_COSMO_Volue_cubic_ang 280.03

PM7_Electron_Affinity_ev 3.656

PM7_Ionization_Energy_ev 12.294

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -7.975

PM7_Electronigativity_ev 7.975

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 7.36288782125492

OPENEYE_Name (1~{R})-1-isopropyl-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium

SMILES c1ccc(cc1)C2=CC[NH+](CC2)C(C)C

Canonical_SMILES CC([N@@H+]1CCC(=CC1)c1ccccc1)C

InChI 1/C14H19N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3/p+1/fC14H20N/h15H/q+1

InChI_3D 1S/C14H19N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3/p+1

AuxInfo 1/1/N:12,13,1,2,3,4,5,7,10,9,11,14,6,8,15/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s7;s8;s10;;;s12s13;s9s11s14;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-1,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.1205,3.4195,0;-1.2886,3.54,0;-.6443,2.7752,0;0,2.0104,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.2017,3.8019,0;.4426,3.0371,0;.5029,3.7416,0;-.9062,3.8621,0;-1.671,3.2178,0;-1.6107,3.9223,0;-1.0267,2.453,0;.3221,2.3928,0;

Duplicates CHEMBL100611_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100611_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100611_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100611_p7.sdf

Formula	C₁₄H₂₀N
MW	202.32
InChIKey	HTFZSXPLQFPODP-PEBMHXIDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.3362
PSA	4.44
MR	71.0347
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.60422
PM7_Total_Energy_ev	-2169.28271
PM7_Electronic_Energy_ev	-14893.58682
PM7_Dipole_Debye	9.28646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.294
PM7_LUMO_Energy_ev	-3.656
PM7_COSMO_Area_square_ang	256.57
PM7_COSMO_Volue_cubic_ang	280.03
PM7_Electron_Affinity_ev	3.656
PM7_Ionization_Energy_ev	12.294
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-7.975
PM7_Electronigativity_ev	7.975
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	7.36288782125492
OPENEYE_Name	(1~{R})-1-isopropyl-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium
SMILES	c1ccc(cc1)C2=CC[NH+](CC2)C(C)C
Canonical_SMILES	CC([N@@H+]1CCC(=CC1)c1ccccc1)C
InChI	1/C14H19N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3/p+1/fC14H20N/h15H/q+1
InChI_3D	1S/C14H19N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3/p+1
AuxInfo	1/1/N:12,13,1,2,3,4,5,7,10,9,11,14,6,8,15/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s7;s8;s10;;;s12s13;s9s11s14;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-1,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.1205,3.4195,0;-1.2886,3.54,0;-.6443,2.7752,0;0,2.0104,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.2017,3.8019,0;.4426,3.0371,0;.5029,3.7416,0;-.9062,3.8621,0;-1.671,3.2178,0;-1.6107,3.9223,0;-1.0267,2.453,0;.3221,2.3928,0;
Duplicates	CHEMBL100611_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100611_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100611_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100611_p7.sdf