CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01516_s0_p0 (1718)

Formula C₁₂H₁₉NO₃

MW 225.29

InChIKey WGTASENVNYJZBK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.3024

PSA 53.71

MR 63.2054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.00055

PM7_Total_Energy_ev -2801.51586

PM7_Electronic_Energy_ev -18284.19402

PM7_Dipole_Debye 1.89194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev 0.187

PM7_COSMO_Area_square_ang 269.65

PM7_COSMO_Volue_cubic_ang 289.93

PM7_Electron_Affinity_ev -0.187

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 8.997

PM7_Global_Hardness_ev 4.4985

PM7_Global_Softness_ev 0.22229632099588753

PM7_Chemical_Potential_ev -4.3115

PM7_Electronigativity_ev 4.3115

PM7_Back_Donation_Energy_ev -1.124625

PM7_Electrophilicity_ev 2.0661367400244526

OPENEYE_Name (2~{S})-1-(3,4,5-trimethoxyphenyl)propan-2-amine

SMILES c1c(cc(c(c1OC)OC)OC)CC(C)N

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

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

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/t8-/m0/s1

AuxInfo 1/0/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)/rA:35cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/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;/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;1.25,-1.567,0;1.25,-2.433,0;

Duplicates DB01516_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01516_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01516_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01516_s0_p0.sdf

Formula	C₁₂H₁₉NO₃
MW	225.29
InChIKey	WGTASENVNYJZBK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.3024
PSA	53.71
MR	63.2054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.00055
PM7_Total_Energy_ev	-2801.51586
PM7_Electronic_Energy_ev	-18284.19402
PM7_Dipole_Debye	1.89194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	0.187
PM7_COSMO_Area_square_ang	269.65
PM7_COSMO_Volue_cubic_ang	289.93
PM7_Electron_Affinity_ev	-0.187
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	8.997
PM7_Global_Hardness_ev	4.4985
PM7_Global_Softness_ev	0.22229632099588753
PM7_Chemical_Potential_ev	-4.3115
PM7_Electronigativity_ev	4.3115
PM7_Back_Donation_Energy_ev	-1.124625
PM7_Electrophilicity_ev	2.0661367400244526
OPENEYE_Name	(2~{S})-1-(3,4,5-trimethoxyphenyl)propan-2-amine
SMILES	c1c(cc(c(c1OC)OC)OC)CC(C)N
Canonical_SMILES	COc1cc(C[C@@H](N)C)cc(c1OC)OC
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
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/t8-/m0/s1
AuxInfo	1/0/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)/rA:35cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/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;/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;1.25,-1.567,0;1.25,-2.433,0;
Duplicates	DB01516_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01516_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01516_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01516_s0_p0.sdf