CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31543_p0 (9536)

Formula C₁₁H₁₅NO₃

MW 209.24

InChIKey DVQVXTPSJBCBJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.3839

PSA 50.72

MR 60.7907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.39835

PM7_Total_Energy_ev -2624.70296

PM7_Electronic_Energy_ev -16332.82513

PM7_Dipole_Debye 1.75301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev 0.024

PM7_COSMO_Area_square_ang 231.51

PM7_COSMO_Volue_cubic_ang 247.77

PM7_Electron_Affinity_ev -0.024

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 8.857

PM7_Global_Hardness_ev 4.4285

PM7_Global_Softness_ev 0.2258100937111889

PM7_Chemical_Potential_ev -4.4045

PM7_Electronigativity_ev 4.4045

PM7_Back_Donation_Energy_ev -1.107125

PM7_Electrophilicity_ev 2.1903150333069887

OPENEYE_Name 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol

SMILES c1c2c(c(c(c1OC)OC)O)CNCC2

Canonical_SMILES COc1cc2CCNCc2c(c1OC)O

InChI 1/C11H15NO3/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2/h5,12-13H,3-4,6H2,1-2H3

InChI_3D 1S/C11H15NO3/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2/h5,12-13H,3-4,6H2,1-2H3

AuxInfo 1/0/N:10,11,7,9,1,8,2,3,4,5,6,12,13,14,15/rA:30nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;s3;s7;;;s8s9;s5;s4s10;s6s11;s1;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8638,-1.5013,0;-1.732,1.0038,0;3.4848,1.0014,0;.8707,2.5185,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;3.9191,1.2491,0;.4377,2.7685,0;

Duplicates ChEBI31543_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31543_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31543_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31543_p0.sdf

Formula	C₁₁H₁₅NO₃
MW	209.24
InChIKey	DVQVXTPSJBCBJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.3839
PSA	50.72
MR	60.7907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.39835
PM7_Total_Energy_ev	-2624.70296
PM7_Electronic_Energy_ev	-16332.82513
PM7_Dipole_Debye	1.75301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	0.024
PM7_COSMO_Area_square_ang	231.51
PM7_COSMO_Volue_cubic_ang	247.77
PM7_Electron_Affinity_ev	-0.024
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	8.857
PM7_Global_Hardness_ev	4.4285
PM7_Global_Softness_ev	0.2258100937111889
PM7_Chemical_Potential_ev	-4.4045
PM7_Electronigativity_ev	4.4045
PM7_Back_Donation_Energy_ev	-1.107125
PM7_Electrophilicity_ev	2.1903150333069887
OPENEYE_Name	6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILES	c1c2c(c(c(c1OC)OC)O)CNCC2
Canonical_SMILES	COc1cc2CCNCc2c(c1OC)O
InChI	1/C11H15NO3/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2/h5,12-13H,3-4,6H2,1-2H3
InChI_3D	1S/C11H15NO3/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2/h5,12-13H,3-4,6H2,1-2H3
AuxInfo	1/0/N:10,11,7,9,1,8,2,3,4,5,6,12,13,14,15/rA:30nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;s3;s7;;;s8s9;s5;s4s10;s6s11;s1;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8638,-1.5013,0;-1.732,1.0038,0;3.4848,1.0014,0;.8707,2.5185,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;3.9191,1.2491,0;.4377,2.7685,0;
Duplicates	ChEBI31543_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31543_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31543_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31543_p0.sdf