CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192040_p0 (105732)

Formula C₁₂H₁₇NO₂

MW 207.27

InChIKey TXPPKWZEHFNZOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 1.6296

PSA 21.7

MR 63.669

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.48356

PM7_Total_Energy_ev -2479.24246

PM7_Electronic_Energy_ev -15872.40009

PM7_Dipole_Debye 1.56326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev 0.16

PM7_COSMO_Area_square_ang 243.72

PM7_COSMO_Volue_cubic_ang 261.55

PM7_Electron_Affinity_ev -0.16

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.87

PM7_Global_Hardness_ev 4.435

PM7_Global_Softness_ev 0.2254791431792559

PM7_Chemical_Potential_ev -4.275

PM7_Electronigativity_ev 4.275

PM7_Back_Donation_Energy_ev -1.10875

PM7_Electrophilicity_ev 2.0603861330326945

OPENEYE_Name (2~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinoline

SMILES c1c2c(cc(c1OC)OC)CN(CC2)C

Canonical_SMILES COc1cc2CN(C)CCc2cc1OC

InChI 1/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3

InChI_3D 1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3

AuxInfo 1/0/N:10,11,12,7,9,1,2,8,3,4,5,6,13,14,15/rA:32cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s7;;;;s8s9s10;s5s11;s6s12;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;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;4.3535,1.4968,0;-.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;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.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;

Duplicates ChEBI192040_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192040_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192040_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192040_p0.sdf

Formula	C₁₂H₁₇NO₂
MW	207.27
InChIKey	TXPPKWZEHFNZOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	1.6296
PSA	21.7
MR	63.669
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.48356
PM7_Total_Energy_ev	-2479.24246
PM7_Electronic_Energy_ev	-15872.40009
PM7_Dipole_Debye	1.56326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	0.16
PM7_COSMO_Area_square_ang	243.72
PM7_COSMO_Volue_cubic_ang	261.55
PM7_Electron_Affinity_ev	-0.16
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.87
PM7_Global_Hardness_ev	4.435
PM7_Global_Softness_ev	0.2254791431792559
PM7_Chemical_Potential_ev	-4.275
PM7_Electronigativity_ev	4.275
PM7_Back_Donation_Energy_ev	-1.10875
PM7_Electrophilicity_ev	2.0603861330326945
OPENEYE_Name	(2~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinoline
SMILES	c1c2c(cc(c1OC)OC)CN(CC2)C
Canonical_SMILES	COc1cc2CN(C)CCc2cc1OC
InChI	1/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3
InChI_3D	1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3
AuxInfo	1/0/N:10,11,12,7,9,1,2,8,3,4,5,6,13,14,15/rA:32cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s7;;;;s8s9s10;s5s11;s6s12;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;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;4.3535,1.4968,0;-.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;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.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;
Duplicates	ChEBI192040_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192040_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192040_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192040_p0.sdf