CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00723_s0_p7 (807)

Formula C₁₁H₁₈NO₃

MW 212.27

InChIKey WJAJPNHVVFWKKL-UHPFKGAONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 0.3676

PSA 66.33

MR 59.1329

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.06438

PM7_Total_Energy_ev -2659.39871

PM7_Electronic_Energy_ev -17001.98464

PM7_Dipole_Debye 12.75749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.423

PM7_LUMO_Energy_ev -3.41

PM7_COSMO_Area_square_ang 247.76

PM7_COSMO_Volue_cubic_ang 268.59

PM7_Electron_Affinity_ev 3.41

PM7_Ionization_Energy_ev 11.423

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -7.4165

PM7_Electronigativity_ev 7.4165

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 6.864404374142019

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

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

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

InChI 1/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3/p+1/fC11H18NO3/h12H/q+1

InChI_3D 1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3/p+1/t7-,11-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,3,11,5,4,6,10,12,13,14,15/F:m/rA:33cCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4;s7s10;s11;s10;s5s8;s6s9;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;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;1.2376,2.8676,0;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;1.9837,1.5664,0;2.3538,2.9313,0;3.5337,1.8788,0;2.6662,1.3814,0;1.4888,3.2999,0;3.3487,1.1963,0;

Duplicates DB00723_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00723_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00723_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00723_s0_p7.sdf

Formula	C₁₁H₁₈NO₃
MW	212.27
InChIKey	WJAJPNHVVFWKKL-UHPFKGAONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	0.3676
PSA	66.33
MR	59.1329
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.06438
PM7_Total_Energy_ev	-2659.39871
PM7_Electronic_Energy_ev	-17001.98464
PM7_Dipole_Debye	12.75749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.423
PM7_LUMO_Energy_ev	-3.41
PM7_COSMO_Area_square_ang	247.76
PM7_COSMO_Volue_cubic_ang	268.59
PM7_Electron_Affinity_ev	3.41
PM7_Ionization_Energy_ev	11.423
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-7.4165
PM7_Electronigativity_ev	7.4165
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	6.864404374142019
OPENEYE_Name	[(1~{S},2~{R})-2-(2,5-dimethoxyphenyl)-2-hydroxy-1-methyl-ethyl]ammonium
SMILES	c1cc(c(cc1OC)C(C(C)[NH3+])O)OC
Canonical_SMILES	COc1ccc(c(c1)[C@H]([C@@H]([NH3+])C)O)OC
InChI	1/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3/p+1/fC11H18NO3/h12H/q+1
InChI_3D	1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3/p+1/t7-,11-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,3,11,5,4,6,10,12,13,14,15/F:m/rA:33cCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s4;s7s10;s11;s10;s5s8;s6s9;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;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;1.2376,2.8676,0;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;1.9837,1.5664,0;2.3538,2.9313,0;3.5337,1.8788,0;2.6662,1.3814,0;1.4888,3.2999,0;3.3487,1.1963,0;
Duplicates	DB00723_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00723_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00723_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00723_s0_p7.sdf