CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100626_p0 (661)

Formula C₁₂H₁₅NO₂

MW 205.26

InChIKey TUZLDMANNCPSHX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

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 0.42

logP 1.7579

PSA 44.48

MR 57.6104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.85264

PM7_Total_Energy_ev -2452.69302

PM7_Electronic_Energy_ev -15515.44322

PM7_Dipole_Debye 1.44527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.373

PM7_LUMO_Energy_ev -0.018

PM7_COSMO_Area_square_ang 233.68

PM7_COSMO_Volue_cubic_ang 249.76

PM7_Electron_Affinity_ev 0.018

PM7_Ionization_Energy_ev 8.373

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -4.1955

PM7_Electronigativity_ev 4.1955

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 2.1067887791741473

OPENEYE_Name 2-(2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-4-yl)ethanamine

SMILES c1c2c(c(c3c1OCC3)CCN)OCC2

Canonical_SMILES NCCc1c2OCCc2cc2c1CCO2

InChI 1/C12H15NO2/c13-4-1-10-9-3-6-14-11(9)7-8-2-5-15-12(8)10/h7H,1-6,13H2

InChI_3D 1S/C12H15NO2/c13-4-1-10-9-3-6-14-11(9)7-8-2-5-15-12(8)10/h7H,1-6,13H2

AuxInfo 1/0/N:11,7,8,12,9,10,1,2,3,4,5,6,13,14,15/rA:30nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s2;s3;s7;s8;s4;s11;s12;s5s10;s6s9;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:2.4229,-1.0029,0;1.5554,-.5054,0;3.2903,.4998,0;2.4229,1.0075,0;3.2903,-.5011,0;1.5554,.5054,0;.5941,-.8175,0;4.2423,.8089,0;;4.8306,-.0007,0;2.4253,2.0075,0;2.4278,3.0075,0;2.4302,4.0075,0;4.2421,-.8105,0;.5942,.8178,0;2.4238,-1.5029,0;.7974,-1.2743,0;.1611,-1.0675,0;4.039,1.2657,0;4.6753,1.0589,0;-.3715,-.3346,0;-.3716,.3346,0;5.2022,.3339,0;5.2022,-.3353,0;1.9253,2.0087,0;2.9253,2.0063,0;2.9278,3.0063,0;1.9278,3.0087,0;2.8638,4.2564,0;1.9978,4.2585,0;

Duplicates CHEMBL100626_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100626_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100626_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100626_p0.sdf

Formula	C₁₂H₁₅NO₂
MW	205.26
InChIKey	TUZLDMANNCPSHX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
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	0.42
logP	1.7579
PSA	44.48
MR	57.6104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.85264
PM7_Total_Energy_ev	-2452.69302
PM7_Electronic_Energy_ev	-15515.44322
PM7_Dipole_Debye	1.44527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.373
PM7_LUMO_Energy_ev	-0.018
PM7_COSMO_Area_square_ang	233.68
PM7_COSMO_Volue_cubic_ang	249.76
PM7_Electron_Affinity_ev	0.018
PM7_Ionization_Energy_ev	8.373
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-4.1955
PM7_Electronigativity_ev	4.1955
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	2.1067887791741473
OPENEYE_Name	2-(2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-4-yl)ethanamine
SMILES	c1c2c(c(c3c1OCC3)CCN)OCC2
Canonical_SMILES	NCCc1c2OCCc2cc2c1CCO2
InChI	1/C12H15NO2/c13-4-1-10-9-3-6-14-11(9)7-8-2-5-15-12(8)10/h7H,1-6,13H2
InChI_3D	1S/C12H15NO2/c13-4-1-10-9-3-6-14-11(9)7-8-2-5-15-12(8)10/h7H,1-6,13H2
AuxInfo	1/0/N:11,7,8,12,9,10,1,2,3,4,5,6,13,14,15/rA:30nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s2;s3;s7;s8;s4;s11;s12;s5s10;s6s9;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:2.4229,-1.0029,0;1.5554,-.5054,0;3.2903,.4998,0;2.4229,1.0075,0;3.2903,-.5011,0;1.5554,.5054,0;.5941,-.8175,0;4.2423,.8089,0;;4.8306,-.0007,0;2.4253,2.0075,0;2.4278,3.0075,0;2.4302,4.0075,0;4.2421,-.8105,0;.5942,.8178,0;2.4238,-1.5029,0;.7974,-1.2743,0;.1611,-1.0675,0;4.039,1.2657,0;4.6753,1.0589,0;-.3715,-.3346,0;-.3716,.3346,0;5.2022,.3339,0;5.2022,-.3353,0;1.9253,2.0087,0;2.9253,2.0063,0;2.9278,3.0063,0;1.9278,3.0087,0;2.8638,4.2564,0;1.9978,4.2585,0;
Duplicates	CHEMBL100626_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100626_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100626_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100626_p0.sdf