CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17472_s0_t1 (6405)

Formula C₁₂H₁₅NO

MW 189.26

InChIKey XZDGKRPNKLUBSH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

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 2.72

logP 2.5908

PSA 20.08

MR 63.033

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.14937

PM7_Total_Energy_ev -2155.04184

PM7_Electronic_Energy_ev -13415.80517

PM7_Dipole_Debye 5.33357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev 0.145

PM7_COSMO_Area_square_ang 225.82

PM7_COSMO_Volue_cubic_ang 246.24

PM7_Electron_Affinity_ev -0.145

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -4.1865

PM7_Electronigativity_ev 4.1865

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 2.023176988341221

OPENEYE_Name (4~{S})-1-methyl-4-phenyl-3,4-dihydro-2~{H}-pyridine 1-oxide

SMILES c1ccc(cc1)C2C=CN(=O)(CC2)C

Canonical_SMILES C[N+]1(=O)CC[C@@H](C=C1)c1ccccc1

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

InChI_3D 1S/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7,9,12H,8,10H2,1H3/q+1/t12-/m1/s1

AuxInfo 1/0/N:12,1,2,3,4,5,7,10,9,11,6,8,13,14/E:(3,4)(5,6)/rA:29cCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;s8;s10;;s9s11s12;d13;s1;s2;s3;s4;s5;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.1236,-1.3417,0;-.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;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.3001,.2469,0;-.321,-.3833,0;-1.3012,1.7514,0;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_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17472_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17472_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17472_s0_t1.sdf

Formula	C₁₂H₁₅NO
MW	189.26
InChIKey	XZDGKRPNKLUBSH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
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	2.72
logP	2.5908
PSA	20.08
MR	63.033
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.14937
PM7_Total_Energy_ev	-2155.04184
PM7_Electronic_Energy_ev	-13415.80517
PM7_Dipole_Debye	5.33357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	0.145
PM7_COSMO_Area_square_ang	225.82
PM7_COSMO_Volue_cubic_ang	246.24
PM7_Electron_Affinity_ev	-0.145
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-4.1865
PM7_Electronigativity_ev	4.1865
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	2.023176988341221
OPENEYE_Name	(4~{S})-1-methyl-4-phenyl-3,4-dihydro-2~{H}-pyridine 1-oxide
SMILES	c1ccc(cc1)C2C=CN(=O)(CC2)C
Canonical_SMILES	C[N+]1(=O)CC[C@@H](C=C1)c1ccccc1
InChI	1/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7,9,12H,8,10H2,1H3
InChI_3D	1S/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7,9,12H,8,10H2,1H3/q+1/t12-/m1/s1
AuxInfo	1/0/N:12,1,2,3,4,5,7,10,9,11,6,8,13,14/E:(3,4)(5,6)/rA:29cCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;s8;s10;;s9s11s12;d13;s1;s2;s3;s4;s5;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.1236,-1.3417,0;-.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;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.3001,.2469,0;-.321,-.3833,0;-1.3012,1.7514,0;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_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17472_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17472_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17472_s0_t1.sdf