CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI641 (155)

Formula C₁₂H₁₂N

MW 170.23

InChIKey FMGYKKMPNATWHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 2.1781

PSA 3.88

MR 55.469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.97836

PM7_Total_Energy_ev -1814.94999

PM7_Electronic_Energy_ev -10571.12593

PM7_Dipole_Debye 8.96653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.899

PM7_LUMO_Energy_ev -5.35

PM7_COSMO_Area_square_ang 216.12

PM7_COSMO_Volue_cubic_ang 222.34

PM7_Electron_Affinity_ev 5.35

PM7_Ionization_Energy_ev 12.899

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -9.1245

PM7_Electronigativity_ev 9.1245

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 11.028811796264407

OPENEYE_Name 1-methyl-4-phenyl-pyridin-1-ium

SMILES c1ccc(cc1)c2cc[n+](cc2)C

Canonical_SMILES C[n+]1ccc(cc1)c1ccccc1

InChI 1/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1

InChI_3D 1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1

AuxInfo 1/0/N:12,1,2,3,4,5,6,7,8,9,10,11,13/E:(3,4)(5,6)(7,8)(9,10)/CRV:13+1/rA:25nCCCCCCCCCCCCN+HHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;;s8d9s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s12;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;0,3.0104,0;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;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI641

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI641.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI641.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI641.sdf

Formula	C₁₂H₁₂N
MW	170.23
InChIKey	FMGYKKMPNATWHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	2.1781
PSA	3.88
MR	55.469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.97836
PM7_Total_Energy_ev	-1814.94999
PM7_Electronic_Energy_ev	-10571.12593
PM7_Dipole_Debye	8.96653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.899
PM7_LUMO_Energy_ev	-5.35
PM7_COSMO_Area_square_ang	216.12
PM7_COSMO_Volue_cubic_ang	222.34
PM7_Electron_Affinity_ev	5.35
PM7_Ionization_Energy_ev	12.899
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-9.1245
PM7_Electronigativity_ev	9.1245
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	11.028811796264407
OPENEYE_Name	1-methyl-4-phenyl-pyridin-1-ium
SMILES	c1ccc(cc1)c2cc[n+](cc2)C
Canonical_SMILES	C[n+]1ccc(cc1)c1ccccc1
InChI	1/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1
InChI_3D	1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1
AuxInfo	1/0/N:12,1,2,3,4,5,6,7,8,9,10,11,13/E:(3,4)(5,6)(7,8)(9,10)/CRV:13+1/rA:25nCCCCCCCCCCCCN+HHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;;s8d9s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s12;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;0,3.0104,0;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;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI641
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI641.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI641.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI641.sdf