CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5637_p0 (2409)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey CEIXWJHURKEBMQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.6783

PSA 30.49

MR 58.7677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.98531

PM7_Total_Energy_ev -2329.40305

PM7_Electronic_Energy_ev -14232.22955

PM7_Dipole_Debye 1.61017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev 0.12

PM7_COSMO_Area_square_ang 225.47

PM7_COSMO_Volue_cubic_ang 238.59

PM7_Electron_Affinity_ev -0.12

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.902

PM7_Global_Hardness_ev 4.451

PM7_Global_Softness_ev 0.2246686137946529

PM7_Chemical_Potential_ev -4.331

PM7_Electronigativity_ev 4.331

PM7_Back_Donation_Energy_ev -1.11275

PM7_Electrophilicity_ev 2.1071176140193213

OPENEYE_Name 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

SMILES c1c2c(cc(c1OC)OC)CNCC2

Canonical_SMILES COc1cc2CNCCc2cc1OC

InChI 1/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3

InChI_3D 1S/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3

AuxInfo 1/0/N:10,11,7,9,1,2,8,3,4,5,6,12,13,14/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s7;;;s8s9;s5s10;s6s11;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8638,-1.5013,0;-.8705,2.5063,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;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;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;3.9191,1.2491,0;

Duplicates ChEBI5637_p0;ChEBI194745_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5637_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5637_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5637_p0.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	CEIXWJHURKEBMQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.6783
PSA	30.49
MR	58.7677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.98531
PM7_Total_Energy_ev	-2329.40305
PM7_Electronic_Energy_ev	-14232.22955
PM7_Dipole_Debye	1.61017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	0.12
PM7_COSMO_Area_square_ang	225.47
PM7_COSMO_Volue_cubic_ang	238.59
PM7_Electron_Affinity_ev	-0.12
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.902
PM7_Global_Hardness_ev	4.451
PM7_Global_Softness_ev	0.2246686137946529
PM7_Chemical_Potential_ev	-4.331
PM7_Electronigativity_ev	4.331
PM7_Back_Donation_Energy_ev	-1.11275
PM7_Electrophilicity_ev	2.1071176140193213
OPENEYE_Name	6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILES	c1c2c(cc(c1OC)OC)CNCC2
Canonical_SMILES	COc1cc2CNCCc2cc1OC
InChI	1/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3
InChI_3D	1S/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3
AuxInfo	1/0/N:10,11,7,9,1,2,8,3,4,5,6,12,13,14/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s7;;;s8s9;s5s10;s6s11;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8638,-1.5013,0;-.8705,2.5063,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;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;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;3.9191,1.2491,0;
Duplicates	ChEBI5637_p0;ChEBI194745_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5637_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5637_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5637_p0.sdf