CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13108_s0_p0 (10875)

Formula C₁₁H₁₅NO

MW 177.25

InChIKey YELGFTGWJGBAQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.1765

PSA 29.1

MR 54.0182

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.88927

PM7_Total_Energy_ev -2034.77882

PM7_Electronic_Energy_ev -12007.65845

PM7_Dipole_Debye 4.90711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.421

PM7_COSMO_Area_square_ang 226.07

PM7_COSMO_Volue_cubic_ang 238.01

PM7_Electron_Affinity_ev 0.421

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 2.584429150624198

OPENEYE_Name (2~{R})-2-(methylamino)-1-(p-tolyl)propan-1-one

SMILES c1cc(ccc1C(=O)C(C)NC)C

Canonical_SMILES CN[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

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

AuxInfo 1/0/N:8,9,10,3,4,1,2,6,11,5,7,12,13/E:(4,5)(6,7)/rA:28cCCCCCCCCCCCNOHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.366,-2.366,0;-2.5981,-1.5,0;-.866,-1.5,0;-1.7321,-2,0;.866,-1.5,0;-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;.067,-2.116,0;-.799,-2.616,0;-.116,-2.799,0;-2.8481,-1.933,0;-2.3481,-1.067,0;-3.0311,-1.25,0;-1.116,-1.067,0;-1.7321,-2.5,0;

Duplicates DB13108_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13108_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13108_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13108_s0_p0.sdf

Formula	C₁₁H₁₅NO
MW	177.25
InChIKey	YELGFTGWJGBAQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.1765
PSA	29.1
MR	54.0182
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.88927
PM7_Total_Energy_ev	-2034.77882
PM7_Electronic_Energy_ev	-12007.65845
PM7_Dipole_Debye	4.90711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.421
PM7_COSMO_Area_square_ang	226.07
PM7_COSMO_Volue_cubic_ang	238.01
PM7_Electron_Affinity_ev	0.421
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	2.584429150624198
OPENEYE_Name	(2~{R})-2-(methylamino)-1-(p-tolyl)propan-1-one
SMILES	c1cc(ccc1C(=O)C(C)NC)C
Canonical_SMILES	CN[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
InChI_3D	1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3/t9-/m1/s1
AuxInfo	1/0/N:8,9,10,3,4,1,2,6,11,5,7,12,13/E:(4,5)(6,7)/rA:28cCCCCCCCCCCCNOHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.366,-2.366,0;-2.5981,-1.5,0;-.866,-1.5,0;-1.7321,-2,0;.866,-1.5,0;-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;.067,-2.116,0;-.799,-2.616,0;-.116,-2.799,0;-2.8481,-1.933,0;-2.3481,-1.067,0;-3.0311,-1.25,0;-1.116,-1.067,0;-1.7321,-2.5,0;
Duplicates	DB13108_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13108_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13108_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13108_s0_p0.sdf