CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100006_s0_p0 (5)

Formula C₁₂H₁₉NO₂

MW 209.29

InChIKey XZYCPUFGPVSHSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

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 1.87

logP 2.6022

PSA 44.48

MR 61.6794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.44612

PM7_Total_Energy_ev -2506.94448

PM7_Electronic_Energy_ev -16397.54596

PM7_Dipole_Debye 3.42787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev 0.144

PM7_COSMO_Area_square_ang 253.98

PM7_COSMO_Volue_cubic_ang 280.78

PM7_Electron_Affinity_ev -0.144

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.873

PM7_Global_Hardness_ev 4.4365

PM7_Global_Softness_ev 0.22540290769750929

PM7_Chemical_Potential_ev -4.2925

PM7_Electronigativity_ev 4.2925

PM7_Back_Donation_Energy_ev -1.109125

PM7_Electrophilicity_ev 2.0765869773470076

OPENEYE_Name (2~{S})-1-(2,5-dimethoxy-3-methyl-phenyl)propan-2-amine

SMILES c1c(c(c(cc1OC)CC(C)N)OC)C

Canonical_SMILES COc1cc(C[C@@H](N)C)c(c(c1)C)OC

InChI 1/C12H19NO2/c1-8-5-11(14-3)7-10(6-9(2)13)12(8)15-4/h5,7,9H,6,13H2,1-4H3

InChI_3D 1S/C12H19NO2/c1-8-5-11(14-3)7-10(6-9(2)13)12(8)15-4/h5,7,9H,6,13H2,1-4H3/t9-/m0/s1

AuxInfo 1/0/N:7,8,9,10,1,11,2,3,12,4,5,6,13,14,15/rA:34cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;;;;s4;s8s11;s12;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;-2.3856,2.3732,0;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;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;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 CHEMBL100006_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100006_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100006_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100006_s0_p0.sdf

Formula	C₁₂H₁₉NO₂
MW	209.29
InChIKey	XZYCPUFGPVSHSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
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	1.87
logP	2.6022
PSA	44.48
MR	61.6794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.44612
PM7_Total_Energy_ev	-2506.94448
PM7_Electronic_Energy_ev	-16397.54596
PM7_Dipole_Debye	3.42787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	0.144
PM7_COSMO_Area_square_ang	253.98
PM7_COSMO_Volue_cubic_ang	280.78
PM7_Electron_Affinity_ev	-0.144
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.873
PM7_Global_Hardness_ev	4.4365
PM7_Global_Softness_ev	0.22540290769750929
PM7_Chemical_Potential_ev	-4.2925
PM7_Electronigativity_ev	4.2925
PM7_Back_Donation_Energy_ev	-1.109125
PM7_Electrophilicity_ev	2.0765869773470076
OPENEYE_Name	(2~{S})-1-(2,5-dimethoxy-3-methyl-phenyl)propan-2-amine
SMILES	c1c(c(c(cc1OC)CC(C)N)OC)C
Canonical_SMILES	COc1cc(C[C@@H](N)C)c(c(c1)C)OC
InChI	1/C12H19NO2/c1-8-5-11(14-3)7-10(6-9(2)13)12(8)15-4/h5,7,9H,6,13H2,1-4H3
InChI_3D	1S/C12H19NO2/c1-8-5-11(14-3)7-10(6-9(2)13)12(8)15-4/h5,7,9H,6,13H2,1-4H3/t9-/m0/s1
AuxInfo	1/0/N:7,8,9,10,1,11,2,3,12,4,5,6,13,14,15/rA:34cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;;;;s4;s8s11;s12;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;-2.3856,2.3732,0;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;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;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	CHEMBL100006_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100006_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100006_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100006_s0_p0.sdf