CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01516_s0_p7 (1719)

Formula C₁₂H₂₀NO₃

MW 226.29

InChIKey WGTASENVNYJZBK-BNYCBDBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 0.8853

PSA 55.33

MR 64.4631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.40251

PM7_Total_Energy_ev -2808.53528

PM7_Electronic_Energy_ev -18686.4708

PM7_Dipole_Debye 18.42464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.655

PM7_LUMO_Energy_ev -3.681

PM7_COSMO_Area_square_ang 267.5

PM7_COSMO_Volue_cubic_ang 293.06

PM7_Electron_Affinity_ev 3.681

PM7_Ionization_Energy_ev 11.655

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -7.668

PM7_Electronigativity_ev 7.668

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 7.373742663656885

OPENEYE_Name [(1~{S})-1-methyl-2-(3,4,5-trimethoxyphenyl)ethyl]ammonium

SMILES c1c(cc(c(c1OC)OC)OC)CC(C)[NH3+]

Canonical_SMILES COc1cc(cc(c1OC)OC)C[C@@H]([NH3+])C

InChI 1/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3/p+1/fC12H20NO3/h13H/q+1

InChI_3D 1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3/p+1/t8-/m0/s1

AuxInfo 1/1/N:7,8,9,10,11,1,2,12,3,4,5,6,13,14,15,16/E:(2,3)(6,7)(10,11)(14,15)/F:m/E:m/rA:36cCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;s3;s7s11;s12;s4s8;s5s9;s6s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,-2,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1,0;0,-2,0;1,-2,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.5,-1,0;-.5,-1,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;

Duplicates DB01516_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01516_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01516_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01516_s0_p7.sdf

Formula	C₁₂H₂₀NO₃
MW	226.29
InChIKey	WGTASENVNYJZBK-BNYCBDBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	0.8853
PSA	55.33
MR	64.4631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.40251
PM7_Total_Energy_ev	-2808.53528
PM7_Electronic_Energy_ev	-18686.4708
PM7_Dipole_Debye	18.42464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.655
PM7_LUMO_Energy_ev	-3.681
PM7_COSMO_Area_square_ang	267.5
PM7_COSMO_Volue_cubic_ang	293.06
PM7_Electron_Affinity_ev	3.681
PM7_Ionization_Energy_ev	11.655
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-7.668
PM7_Electronigativity_ev	7.668
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	7.373742663656885
OPENEYE_Name	[(1~{S})-1-methyl-2-(3,4,5-trimethoxyphenyl)ethyl]ammonium
SMILES	c1c(cc(c(c1OC)OC)OC)CC(C)[NH3+]
Canonical_SMILES	COc1cc(cc(c1OC)OC)C[C@@H]([NH3+])C
InChI	1/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3/p+1/fC12H20NO3/h13H/q+1
InChI_3D	1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:7,8,9,10,11,1,2,12,3,4,5,6,13,14,15,16/E:(2,3)(6,7)(10,11)(14,15)/F:m/E:m/rA:36cCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;s3;s7s11;s12;s4s8;s5s9;s6s10;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,-2,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,3.5104,0;0,-1,0;0,-2,0;1,-2,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;.5,-1,0;-.5,-1,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;
Duplicates	DB01516_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01516_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01516_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01516_s0_p7.sdf