CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11587_p7 (9307)

Formula C₁₂H₂₀NO

MW 194.3

InChIKey IRVLBORJKFZWMI-KZEGPVCONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 0.6431

PSA 24.67

MR 60.7585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.53678

PM7_Total_Energy_ev -2219.02869

PM7_Electronic_Energy_ev -15026.87349

PM7_Dipole_Debye 6.81668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.193

PM7_LUMO_Energy_ev -3.858

PM7_COSMO_Area_square_ang 238.86

PM7_COSMO_Volue_cubic_ang 275.41

PM7_Electron_Affinity_ev 3.858

PM7_Ionization_Energy_ev 13.193

PM7_Energy_Gap_ev 9.335

PM7_Global_Hardness_ev 4.6675

PM7_Global_Softness_ev 0.21424745581146223

PM7_Chemical_Potential_ev -8.5255

PM7_Electronigativity_ev 8.5255

PM7_Back_Donation_Energy_ev -1.166875

PM7_Electrophilicity_ev 7.786197134440279

OPENEYE_Name (~{R})-ethyl-[(1~{S},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]-methyl-ammonium

SMILES c1ccc(cc1)C(C(C)[NH+](C)CC)O

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

InChI 1/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/p+1/fC12H20NO/h13H/q+1

InChI_3D 1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/p+1/t10-,12-/m0/s1

AuxInfo 1/1/N:7,8,9,10,1,2,3,4,5,12,6,11,13,14/E:(6,7)(8,9)/F:m/E:m/rA:34cCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s6;s8s11;s9s10s12;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.0104,0;1,4.0104,0;-1,5.0104,0;0,6.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,7.0104,0;.5,7.0104,0;0,7.5104,0;1,4.5104,0;1.5,4.0104,0;1,3.5104,0;-1,4.5104,0;-1.5,5.0104,0;-1,5.5104,0;.5,6.0104,0;-.5,6.0104,0;.5,3.0104,0;-.5,4.0104,0;-1.25,3.4434,0;.5,5.0104,0;

Duplicates DB11587_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11587_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11587_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11587_p7.sdf

Formula	C₁₂H₂₀NO
MW	194.3
InChIKey	IRVLBORJKFZWMI-KZEGPVCONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	0.6431
PSA	24.67
MR	60.7585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.53678
PM7_Total_Energy_ev	-2219.02869
PM7_Electronic_Energy_ev	-15026.87349
PM7_Dipole_Debye	6.81668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.193
PM7_LUMO_Energy_ev	-3.858
PM7_COSMO_Area_square_ang	238.86
PM7_COSMO_Volue_cubic_ang	275.41
PM7_Electron_Affinity_ev	3.858
PM7_Ionization_Energy_ev	13.193
PM7_Energy_Gap_ev	9.335
PM7_Global_Hardness_ev	4.6675
PM7_Global_Softness_ev	0.21424745581146223
PM7_Chemical_Potential_ev	-8.5255
PM7_Electronigativity_ev	8.5255
PM7_Back_Donation_Energy_ev	-1.166875
PM7_Electrophilicity_ev	7.786197134440279
OPENEYE_Name	(~{R})-ethyl-[(1~{S},2~{R})-2-hydroxy-1-methyl-2-phenyl-ethyl]-methyl-ammonium
SMILES	c1ccc(cc1)C(C(C)[NH+](C)CC)O
Canonical_SMILES	CC[N@H+]([C@H]([C@@H](c1ccccc1)O)C)C
InChI	1/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/p+1/fC12H20NO/h13H/q+1
InChI_3D	1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/p+1/t10-,12-/m0/s1
AuxInfo	1/1/N:7,8,9,10,1,2,3,4,5,12,6,11,13,14/E:(6,7)(8,9)/F:m/E:m/rA:34cCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s6;s8s11;s9s10s12;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.0104,0;1,4.0104,0;-1,5.0104,0;0,6.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,7.0104,0;.5,7.0104,0;0,7.5104,0;1,4.5104,0;1.5,4.0104,0;1,3.5104,0;-1,4.5104,0;-1.5,5.0104,0;-1,5.5104,0;.5,6.0104,0;-.5,6.0104,0;.5,3.0104,0;-.5,4.0104,0;-1.25,3.4434,0;.5,5.0104,0;
Duplicates	DB11587_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11587_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11587_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11587_p7.sdf