CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100177_p7 (193)

Formula C₁₄H₁₈N

MW 200.3

InChIKey KIIHGSRIHHBPCL-SXPMKPGSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 3

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 3.04

logP 3.1138

PSA 4.44

MR 70.5607

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.34482

PM7_Total_Energy_ev -2141.26302

PM7_Electronic_Energy_ev -14172.72501

PM7_Dipole_Debye 9.18321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.296

PM7_LUMO_Energy_ev -3.96

PM7_COSMO_Area_square_ang 256.4

PM7_COSMO_Volue_cubic_ang 275.82

PM7_Electron_Affinity_ev 3.96

PM7_Ionization_Energy_ev 12.296

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -8.128

PM7_Electronigativity_ev 8.128

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 7.925190019193858

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

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

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

InChI 1/C14H17N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h2-8H,1,9-12H2/p+1/fC14H18N/h15H/q+1

InChI_3D 1S/C14H17N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h2-8H,1,9-12H2/p+1

AuxInfo 1/1/N:9,10,1,2,3,4,5,7,12,14,11,13,6,8,15/E:(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;;d9;s7;s8;s12;s10;s11s13s14;s1;s2;s3;s4;s5;s7;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;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;;-1.4316,5.0539,0;-1.7718,4.1135,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.1275,3.3488,0;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;-1.7538,5.4363,0;-.9394,5.1417,0;-2.264,4.0257,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL100177_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p7.sdf

Formula	C₁₄H₁₈N
MW	200.3
InChIKey	KIIHGSRIHHBPCL-SXPMKPGSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	3
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	3.04
logP	3.1138
PSA	4.44
MR	70.5607
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.34482
PM7_Total_Energy_ev	-2141.26302
PM7_Electronic_Energy_ev	-14172.72501
PM7_Dipole_Debye	9.18321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.296
PM7_LUMO_Energy_ev	-3.96
PM7_COSMO_Area_square_ang	256.4
PM7_COSMO_Volue_cubic_ang	275.82
PM7_Electron_Affinity_ev	3.96
PM7_Ionization_Energy_ev	12.296
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-8.128
PM7_Electronigativity_ev	8.128
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	7.925190019193858
OPENEYE_Name	(1~{S})-1-allyl-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium
SMILES	c1ccc(cc1)C2=CC[NH+](CC2)CC=C
Canonical_SMILES	C=CC[N@@H+]1CCC(=CC1)c1ccccc1
InChI	1/C14H17N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h2-8H,1,9-12H2/p+1/fC14H18N/h15H/q+1
InChI_3D	1S/C14H17N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h2-8H,1,9-12H2/p+1
AuxInfo	1/1/N:9,10,1,2,3,4,5,7,12,14,11,13,6,8,15/E:(4,5)(6,7)/F:m/E:m/rA:33cCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;;d9;s7;s8;s12;s10;s11s13s14;s1;s2;s3;s4;s5;s7;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;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;;-1.4316,5.0539,0;-1.7718,4.1135,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.1275,3.3488,0;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;-1.7538,5.4363,0;-.9394,5.1417,0;-2.264,4.0257,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL100177_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100177_p7.sdf