CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17472_s0_t0 (6404)

Formula C₁₂H₁₅NO

MW 189.26

InChIKey FZVSMNOAJGWONA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 2.2683

PSA 20.23

MR 62.2445

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.9091

PM7_Total_Energy_ev -2155.19343

PM7_Electronic_Energy_ev -13312.55193

PM7_Dipole_Debye 5.42472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 228.2

PM7_COSMO_Volue_cubic_ang 244.85

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -4.301

PM7_Electronigativity_ev 4.301

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 2.2282101903155866

OPENEYE_Name (1~{R})-1-methyl-1-oxido-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-ium

SMILES c1ccc(cc1)C2=CC[N+](CC2)(C)[O-]

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

InChI 1/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3

InChI_3D 1S/C12H16NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7,14H,8-10H2,1H3/q+1/t13-/m0/s1

AuxInfo 1/0/N:12,1,2,3,4,5,7,10,9,11,6,8,13,14/E:(3,4)(5,6)/CRV:13+1,14-1/rA:29cCCCCCCCCCCCCN+O-HHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s7;s8;s10;;s9s11s12;s13;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/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;.6443,2.7752,0;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;

Duplicates ChEBI17472_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17472_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17472_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17472_s0_t0.sdf

Formula	C₁₂H₁₅NO
MW	189.26
InChIKey	FZVSMNOAJGWONA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	2.2683
PSA	20.23
MR	62.2445
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.9091
PM7_Total_Energy_ev	-2155.19343
PM7_Electronic_Energy_ev	-13312.55193
PM7_Dipole_Debye	5.42472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	228.2
PM7_COSMO_Volue_cubic_ang	244.85
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-4.301
PM7_Electronigativity_ev	4.301
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	2.2282101903155866
OPENEYE_Name	(1~{R})-1-methyl-1-oxido-4-phenyl-3,6-dihydro-2~{H}-pyridin-1-ium
SMILES	c1ccc(cc1)C2=CC[N+](CC2)(C)[O-]
Canonical_SMILES	C[N@@+]1(O)CCC(=CC1)c1ccccc1
InChI	1/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3
InChI_3D	1S/C12H16NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7,14H,8-10H2,1H3/q+1/t13-/m0/s1
AuxInfo	1/0/N:12,1,2,3,4,5,7,10,9,11,6,8,13,14/E:(3,4)(5,6)/CRV:13+1,14-1/rA:29cCCCCCCCCCCCCN+O-HHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s7;s8;s10;;s9s11s12;s13;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/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;.6443,2.7752,0;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;
Duplicates	ChEBI17472_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17472_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17472_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17472_s0_t0.sdf