CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17963_p7 (6740)

Formula C₁₂H₁₆N

MW 174.27

InChIKey PLRACCBDVIHHLZ-ZXMZSRNFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 1

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 2.32

logP 2.5576

PSA 4.44

MR 61.4207

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.53755

PM7_Total_Energy_ev -1869.13526

PM7_Electronic_Energy_ev -11684.6799

PM7_Dipole_Debye 11.62749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.389

PM7_LUMO_Energy_ev -3.949

PM7_COSMO_Area_square_ang 224.58

PM7_COSMO_Volue_cubic_ang 237.35

PM7_Electron_Affinity_ev 3.949

PM7_Ionization_Energy_ev 12.389

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -8.169

PM7_Electronigativity_ev 8.169

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 7.90670154028436

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

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

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

InChI 1/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3/p+1/fC12H16N/h13H/q+1

InChI_3D 1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3/p+1

AuxInfo 1/1/N:12,1,2,3,4,5,7,10,9,11,6,8,13/E:(3,4)(5,6)/F:m/E:m/rA:29cCCCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s7;s8;s10;;s9s11s12;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;/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;-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;-1.3597,1.4149,0;-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;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates ChEBI17963_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17963_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17963_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17963_p7.sdf

Formula	C₁₂H₁₆N
MW	174.27
InChIKey	PLRACCBDVIHHLZ-ZXMZSRNFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	1
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	2.32
logP	2.5576
PSA	4.44
MR	61.4207
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.53755
PM7_Total_Energy_ev	-1869.13526
PM7_Electronic_Energy_ev	-11684.6799
PM7_Dipole_Debye	11.62749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.389
PM7_LUMO_Energy_ev	-3.949
PM7_COSMO_Area_square_ang	224.58
PM7_COSMO_Volue_cubic_ang	237.35
PM7_Electron_Affinity_ev	3.949
PM7_Ionization_Energy_ev	12.389
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-8.169
PM7_Electronigativity_ev	8.169
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	7.90670154028436
OPENEYE_Name	(1~{R})-1-methyl-4-phenyl-1,2,3,6-tetrahydropyridin-1-ium
SMILES	c1ccc(cc1)C2=CC[NH+](CC2)C
Canonical_SMILES	C[N@@H+]1CCC(=CC1)c1ccccc1
InChI	1/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3/p+1/fC12H16N/h13H/q+1
InChI_3D	1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3/p+1
AuxInfo	1/1/N:12,1,2,3,4,5,7,10,9,11,6,8,13/E:(3,4)(5,6)/F:m/E:m/rA:29cCCCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s7;s8;s10;;s9s11s12;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;/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;-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;-1.3597,1.4149,0;-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;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	ChEBI17963_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17963_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17963_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17963_p7.sdf