CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01465_s0_p7 (1652)

Formula C₁₁H₁₈NO₂

MW 196.27

InChIKey LATVFYDIBMDBSY-LSMAVUOGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 0.8767

PSA 46.1

MR 57.9711

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.6619

PM7_Total_Energy_ev -2364.04016

PM7_Electronic_Energy_ev -14805.13462

PM7_Dipole_Debye 15.33837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.238

PM7_LUMO_Energy_ev -3.483

PM7_COSMO_Area_square_ang 244.05

PM7_COSMO_Volue_cubic_ang 261.48

PM7_Electron_Affinity_ev 3.483

PM7_Ionization_Energy_ev 11.238

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -7.3605

PM7_Electronigativity_ev 7.3605

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 6.986068375241779

OPENEYE_Name [(1~{S})-2-(2,5-dimethoxyphenyl)-1-methyl-ethyl]ammonium

SMILES c1cc(c(cc1OC)CC(C)[NH3+])OC

Canonical_SMILES COc1ccc(c(c1)C[C@@H]([NH3+])C)OC

InChI 1/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3/p+1/fC11H18NO2/h12H/q+1

InChI_3D 1S/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3/p+1/t8-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,10,3,11,4,5,6,12,13,14/F:m/rA:32cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4;s7s10;s11;s5s8;s6s9;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.47,2.995,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;3.0999,1.6301,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;3.5337,1.8788,0;2.6662,1.3814,0;3.3487,1.1963,0;

Duplicates DB01465_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01465_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01465_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01465_s0_p7.sdf

Formula	C₁₁H₁₈NO₂
MW	196.27
InChIKey	LATVFYDIBMDBSY-LSMAVUOGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	0.8767
PSA	46.1
MR	57.9711
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.6619
PM7_Total_Energy_ev	-2364.04016
PM7_Electronic_Energy_ev	-14805.13462
PM7_Dipole_Debye	15.33837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.238
PM7_LUMO_Energy_ev	-3.483
PM7_COSMO_Area_square_ang	244.05
PM7_COSMO_Volue_cubic_ang	261.48
PM7_Electron_Affinity_ev	3.483
PM7_Ionization_Energy_ev	11.238
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-7.3605
PM7_Electronigativity_ev	7.3605
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	6.986068375241779
OPENEYE_Name	[(1~{S})-2-(2,5-dimethoxyphenyl)-1-methyl-ethyl]ammonium
SMILES	c1cc(c(cc1OC)CC(C)[NH3+])OC
Canonical_SMILES	COc1ccc(c(c1)C[C@@H]([NH3+])C)OC
InChI	1/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3/p+1/fC11H18NO2/h12H/q+1
InChI_3D	1S/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,10,3,11,4,5,6,12,13,14/F:m/rA:32cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4;s7s10;s11;s5s8;s6s9;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.47,2.995,0;.866,-1.5,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;3.0999,1.6301,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;3.5337,1.8788,0;2.6662,1.3814,0;3.3487,1.1963,0;
Duplicates	DB01465_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01465_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01465_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01465_s0_p7.sdf