CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103028_p0 (3139)

Formula C₁₈H₂₃NO₂

MW 285.39

InChIKey YIMMOGDNQSRZTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

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 3.08

logP 3.6905

PSA 44.48

MR 86.1664

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.18967

PM7_Total_Energy_ev -3297.38762

PM7_Electronic_Energy_ev -25432.84252

PM7_Dipole_Debye 2.27142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.33

PM7_LUMO_Energy_ev 0.125

PM7_COSMO_Area_square_ang 316.86

PM7_COSMO_Volue_cubic_ang 372.42

PM7_Electron_Affinity_ev -0.125

PM7_Ionization_Energy_ev 8.33

PM7_Energy_Gap_ev 8.455

PM7_Global_Hardness_ev 4.2275

PM7_Global_Softness_ev 0.23654642223536368

PM7_Chemical_Potential_ev -4.1025

PM7_Electronigativity_ev 4.1025

PM7_Back_Donation_Energy_ev -1.056875

PM7_Electrophilicity_ev 1.9905980189237138

OPENEYE_Name 2-[2,5-dimethoxy-4-(2-phenylethyl)phenyl]ethanamine

SMILES c1ccc(cc1)CCc2cc(c(cc2OC)CCN)OC

Canonical_SMILES NCCc1cc(OC)c(cc1OC)CCc1ccccc1

InChI 1/C18H23NO2/c1-20-17-13-16(10-11-19)18(21-2)12-15(17)9-8-14-6-4-3-5-7-14/h3-7,12-13H,8-11,19H2,1-2H3

InChI_3D 1S/C18H23NO2/c1-20-17-13-16(10-11-19)18(21-2)12-15(17)9-8-14-6-4-3-5-7-14/h3-7,12-13H,8-11,19H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,15,16,17,18,6,7,8,9,10,11,12,19,20,21/E:(4,5)(6,7)/rA:44nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;d7s9;s6d10;;;s8;s9s15;s10;s17;s18;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2539,3.8802,0;-4.2513,2.1407,0;0,2.0104,0;-2.75,3.0104,0;-4.7552,3.0105,0;-3.2513,2.1451,0;-4.259,3.8847,0;-3.2488,.413,0;-5.7603,4.7485,0;0,3.0104,0;-1,3.0104,0;-6.5051,3.0028,0;-7.5051,2.9984,0;-8.5051,2.994,0;-2.75,1.2798,0;-4.7603,4.75,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0032,4.3128,0;-4.5,1.707,0;-3.6821,.6624,0;-2.8154,.1637,0;-3.4981,-.0204,0;-5.7595,4.2485,0;-6.2603,4.7478,0;-5.761,5.2485,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-6.5073,3.5028,0;-6.5029,2.5028,0;-7.5029,2.4984,0;-7.5073,3.4984,0;-8.7532,2.5599,0;-8.757,3.4259,0;

Duplicates CHEMBL103028_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103028_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103028_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103028_p0.sdf

Formula	C₁₈H₂₃NO₂
MW	285.39
InChIKey	YIMMOGDNQSRZTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
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	3.08
logP	3.6905
PSA	44.48
MR	86.1664
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.18967
PM7_Total_Energy_ev	-3297.38762
PM7_Electronic_Energy_ev	-25432.84252
PM7_Dipole_Debye	2.27142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.33
PM7_LUMO_Energy_ev	0.125
PM7_COSMO_Area_square_ang	316.86
PM7_COSMO_Volue_cubic_ang	372.42
PM7_Electron_Affinity_ev	-0.125
PM7_Ionization_Energy_ev	8.33
PM7_Energy_Gap_ev	8.455
PM7_Global_Hardness_ev	4.2275
PM7_Global_Softness_ev	0.23654642223536368
PM7_Chemical_Potential_ev	-4.1025
PM7_Electronigativity_ev	4.1025
PM7_Back_Donation_Energy_ev	-1.056875
PM7_Electrophilicity_ev	1.9905980189237138
OPENEYE_Name	2-[2,5-dimethoxy-4-(2-phenylethyl)phenyl]ethanamine
SMILES	c1ccc(cc1)CCc2cc(c(cc2OC)CCN)OC
Canonical_SMILES	NCCc1cc(OC)c(cc1OC)CCc1ccccc1
InChI	1/C18H23NO2/c1-20-17-13-16(10-11-19)18(21-2)12-15(17)9-8-14-6-4-3-5-7-14/h3-7,12-13H,8-11,19H2,1-2H3
InChI_3D	1S/C18H23NO2/c1-20-17-13-16(10-11-19)18(21-2)12-15(17)9-8-14-6-4-3-5-7-14/h3-7,12-13H,8-11,19H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,15,16,17,18,6,7,8,9,10,11,12,19,20,21/E:(4,5)(6,7)/rA:44nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;d7s9;s6d10;;;s8;s9s15;s10;s17;s18;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2539,3.8802,0;-4.2513,2.1407,0;0,2.0104,0;-2.75,3.0104,0;-4.7552,3.0105,0;-3.2513,2.1451,0;-4.259,3.8847,0;-3.2488,.413,0;-5.7603,4.7485,0;0,3.0104,0;-1,3.0104,0;-6.5051,3.0028,0;-7.5051,2.9984,0;-8.5051,2.994,0;-2.75,1.2798,0;-4.7603,4.75,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0032,4.3128,0;-4.5,1.707,0;-3.6821,.6624,0;-2.8154,.1637,0;-3.4981,-.0204,0;-5.7595,4.2485,0;-6.2603,4.7478,0;-5.761,5.2485,0;0,3.5104,0;.5,3.0104,0;-1,3.5104,0;-1,2.5104,0;-6.5073,3.5028,0;-6.5029,2.5028,0;-7.5029,2.4984,0;-7.5073,3.4984,0;-8.7532,2.5599,0;-8.757,3.4259,0;
Duplicates	CHEMBL103028_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103028_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103028_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103028_p0.sdf