CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01465_s0_p0 (1651)

Formula C₁₁H₁₇NO₂

MW 195.26

InChIKey LATVFYDIBMDBSY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.2938

PSA 44.48

MR 56.7134

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.28384

PM7_Total_Energy_ev -2356.87322

PM7_Electronic_Energy_ev -14523.25591

PM7_Dipole_Debye 1.7746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev 0.044

PM7_COSMO_Area_square_ang 240.29

PM7_COSMO_Volue_cubic_ang 260.24

PM7_Electron_Affinity_ev -0.044

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -4.173

PM7_Electronigativity_ev 4.173

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 2.064729547071378

OPENEYE_Name (2~{S})-1-(2,5-dimethoxyphenyl)propan-2-amine

SMILES c1cc(c(cc1OC)CC(C)N)OC

Canonical_SMILES COc1ccc(c(c1)C[C@@H](N)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

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/t8-/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,10,3,11,4,5,6,12,13,14/rA:31cCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/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;/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;3.5999,1.6286,0;2.8487,1.1978,0;

Duplicates DB01465_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01465_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01465_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01465_s0_p0.sdf

Formula	C₁₁H₁₇NO₂
MW	195.26
InChIKey	LATVFYDIBMDBSY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.2938
PSA	44.48
MR	56.7134
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.28384
PM7_Total_Energy_ev	-2356.87322
PM7_Electronic_Energy_ev	-14523.25591
PM7_Dipole_Debye	1.7746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	0.044
PM7_COSMO_Area_square_ang	240.29
PM7_COSMO_Volue_cubic_ang	260.24
PM7_Electron_Affinity_ev	-0.044
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-4.173
PM7_Electronigativity_ev	4.173
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	2.064729547071378
OPENEYE_Name	(2~{S})-1-(2,5-dimethoxyphenyl)propan-2-amine
SMILES	c1cc(c(cc1OC)CC(C)N)OC
Canonical_SMILES	COc1ccc(c(c1)C[C@@H](N)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
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/t8-/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,10,3,11,4,5,6,12,13,14/rA:31cCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/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;/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;3.5999,1.6286,0;2.8487,1.1978,0;
Duplicates	DB01465_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01465_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01465_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01465_s0_p0.sdf