CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12763_p0 (10548)

Formula C₁₄H₂₄N₂O

MW 236.36

InChIKey KUHBBYPXWKYKKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 3.219

PSA 58.28

MR 71.9249

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.6294

PM7_Total_Energy_ev -2711.68222

PM7_Electronic_Energy_ev -19025.83313

PM7_Dipole_Debye 3.68665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev -0.013

PM7_COSMO_Area_square_ang 298.79

PM7_COSMO_Volue_cubic_ang 327.84

PM7_Electron_Affinity_ev 0.013

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 9.219

PM7_Global_Hardness_ev 4.6095

PM7_Global_Softness_ev 0.21694326933506888

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -1.152375

PM7_Electrophilicity_ev 2.317768331706259

OPENEYE_Name (1~{S})-1-[4-[(1~{S})-1-aminoethyl]phenyl]-2-(~{tert}-butylamino)ethanol

SMILES c1cc(ccc1C(C)N)C(CNC(C)(C)C)O

Canonical_SMILES O[C@@H](c1ccc(cc1)[C@@H](N)C)CNC(C)(C)C

InChI 1/C14H24N2O/c1-10(15)11-5-7-12(8-6-11)13(17)9-16-14(2,3)4/h5-8,10,13,16-17H,9,15H2,1-4H3

InChI_3D 1S/C14H24N2O/c1-10(15)11-5-7-12(8-6-11)13(17)9-16-14(2,3)4/h5-8,10,13,16-17H,9,15H2,1-4H3/t10-,13+/m0/s1

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,11,12,5,6,13,14,15,16,17/E:(2,3,4)(5,6)(7,8)/rA:41cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5s7;s6s11;s8s9s10;s12;s11s14;s13;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;3,4.7425,0;3.366,3.3764,0;1.634,4.3764,0;1,3.0104,0;0,-1.75,0;0,3.0104,0;2.5,3.8764,0;0,-2.75,0;2,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;2.567,4.9925,0;3.433,4.4925,0;3.25,5.1755,0;3.616,3.8094,0;3.116,2.9434,0;3.799,3.1264,0;1.884,4.8094,0;1.384,3.9434,0;1.201,4.6264,0;1,2.5104,0;1,3.5104,0;-.5,-1.75,0;-.5,3.0104,0;.433,-3,0;-.433,-3,0;2.25,2.5774,0;-.433,4.2604,0;

Duplicates DB12763_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12763_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12763_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12763_p0.sdf

Formula	C₁₄H₂₄N₂O
MW	236.36
InChIKey	KUHBBYPXWKYKKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	3.219
PSA	58.28
MR	71.9249
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.6294
PM7_Total_Energy_ev	-2711.68222
PM7_Electronic_Energy_ev	-19025.83313
PM7_Dipole_Debye	3.68665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	-0.013
PM7_COSMO_Area_square_ang	298.79
PM7_COSMO_Volue_cubic_ang	327.84
PM7_Electron_Affinity_ev	0.013
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	9.219
PM7_Global_Hardness_ev	4.6095
PM7_Global_Softness_ev	0.21694326933506888
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-1.152375
PM7_Electrophilicity_ev	2.317768331706259
OPENEYE_Name	(1~{S})-1-[4-[(1~{S})-1-aminoethyl]phenyl]-2-(~{tert}-butylamino)ethanol
SMILES	c1cc(ccc1C(C)N)C(CNC(C)(C)C)O
Canonical_SMILES	O[C@@H](c1ccc(cc1)[C@@H](N)C)CNC(C)(C)C
InChI	1/C14H24N2O/c1-10(15)11-5-7-12(8-6-11)13(17)9-16-14(2,3)4/h5-8,10,13,16-17H,9,15H2,1-4H3
InChI_3D	1S/C14H24N2O/c1-10(15)11-5-7-12(8-6-11)13(17)9-16-14(2,3)4/h5-8,10,13,16-17H,9,15H2,1-4H3/t10-,13+/m0/s1
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,11,12,5,6,13,14,15,16,17/E:(2,3,4)(5,6)(7,8)/rA:41cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5s7;s6s11;s8s9s10;s12;s11s14;s13;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1.75,0;3,4.7425,0;3.366,3.3764,0;1.634,4.3764,0;1,3.0104,0;0,-1.75,0;0,3.0104,0;2.5,3.8764,0;0,-2.75,0;2,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;2.567,4.9925,0;3.433,4.4925,0;3.25,5.1755,0;3.616,3.8094,0;3.116,2.9434,0;3.799,3.1264,0;1.884,4.8094,0;1.384,3.9434,0;1.201,4.6264,0;1,2.5104,0;1,3.5104,0;-.5,-1.75,0;-.5,3.0104,0;.433,-3,0;-.433,-3,0;2.25,2.5774,0;-.433,4.2604,0;
Duplicates	DB12763_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12763_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12763_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12763_p0.sdf