CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13108_s0_p7 (10876)

Formula C₁₁H₁₆NO

MW 178.25

InChIKey YELGFTGWJGBAQU-MBGKGIAXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 0.7594

PSA 33.68

MR 55.2759

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.67777

PM7_Total_Energy_ev -2042.12723

PM7_Electronic_Energy_ev -12272.09711

PM7_Dipole_Debye 10.73965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.793

PM7_LUMO_Energy_ev -4.191

PM7_COSMO_Area_square_ang 228.88

PM7_COSMO_Volue_cubic_ang 239.44

PM7_Electron_Affinity_ev 4.191

PM7_Ionization_Energy_ev 12.793

PM7_Energy_Gap_ev 8.602

PM7_Global_Hardness_ev 4.301

PM7_Global_Softness_ev 0.23250406882120436

PM7_Chemical_Potential_ev -8.492

PM7_Electronigativity_ev 8.492

PM7_Back_Donation_Energy_ev -1.07525

PM7_Electrophilicity_ev 8.383406649616369

OPENEYE_Name methyl-[(1~{R})-1-methyl-2-oxo-2-(p-tolyl)ethyl]ammonium

SMILES c1cc(ccc1C(=O)C(C)[NH2+]C)C

Canonical_SMILES C[NH2+][C@@H](C(=O)c1ccc(cc1)C)C

InChI 1/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3/p+1/fC11H16NO/h12H/q+1

InChI_3D 1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3/p+1/t9-/m1/s1

AuxInfo 1/1/N:8,9,10,3,4,1,2,6,11,5,7,12,13/E:(4,5)(6,7)/F:m/E:m/rA:29cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;s7s9;s10s11;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;0,3.0104,0;-1.366,-1.384,0;.134,-3.9821,0;-.866,-2.25,0;-.366,-3.116,0;.866,-2.25,0;-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;-.933,-1.134,0;-1.799,-1.634,0;-1.616,-.951,0;.567,-3.7321,0;-.299,-4.2321,0;.384,-4.4151,0;-1.299,-2.5,0;.067,-2.866,0;-.799,-3.366,0;

Duplicates DB13108_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13108_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13108_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13108_s0_p7.sdf

Formula	C₁₁H₁₆NO
MW	178.25
InChIKey	YELGFTGWJGBAQU-MBGKGIAXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	0.7594
PSA	33.68
MR	55.2759
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.67777
PM7_Total_Energy_ev	-2042.12723
PM7_Electronic_Energy_ev	-12272.09711
PM7_Dipole_Debye	10.73965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.793
PM7_LUMO_Energy_ev	-4.191
PM7_COSMO_Area_square_ang	228.88
PM7_COSMO_Volue_cubic_ang	239.44
PM7_Electron_Affinity_ev	4.191
PM7_Ionization_Energy_ev	12.793
PM7_Energy_Gap_ev	8.602
PM7_Global_Hardness_ev	4.301
PM7_Global_Softness_ev	0.23250406882120436
PM7_Chemical_Potential_ev	-8.492
PM7_Electronigativity_ev	8.492
PM7_Back_Donation_Energy_ev	-1.07525
PM7_Electrophilicity_ev	8.383406649616369
OPENEYE_Name	methyl-[(1~{R})-1-methyl-2-oxo-2-(p-tolyl)ethyl]ammonium
SMILES	c1cc(ccc1C(=O)C(C)[NH2+]C)C
Canonical_SMILES	C[NH2+][C@@H](C(=O)c1ccc(cc1)C)C
InChI	1/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3/p+1/fC11H16NO/h12H/q+1
InChI_3D	1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3/p+1/t9-/m1/s1
AuxInfo	1/1/N:8,9,10,3,4,1,2,6,11,5,7,12,13/E:(4,5)(6,7)/F:m/E:m/rA:29cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;s7s9;s10s11;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;0,3.0104,0;-1.366,-1.384,0;.134,-3.9821,0;-.866,-2.25,0;-.366,-3.116,0;.866,-2.25,0;-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;-.933,-1.134,0;-1.799,-1.634,0;-1.616,-.951,0;.567,-3.7321,0;-.299,-4.2321,0;.384,-4.4151,0;-1.299,-2.5,0;.067,-2.866,0;-.799,-3.366,0;
Duplicates	DB13108_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13108_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13108_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13108_s0_p7.sdf