CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192040_p7 (105733)

Formula C₁₂H₁₈NO₂

MW 208.28

InChIKey TXPPKWZEHFNZOE-RLXFMVOHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 1.8438

PSA 22.9

MR 64.6317

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.55563

PM7_Total_Energy_ev -2486.49184

PM7_Electronic_Energy_ev -16187.01269

PM7_Dipole_Debye 12.43792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.093

PM7_LUMO_Energy_ev -3.897

PM7_COSMO_Area_square_ang 245.9

PM7_COSMO_Volue_cubic_ang 264.85

PM7_Electron_Affinity_ev 3.897

PM7_Ionization_Energy_ev 12.093

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -7.995

PM7_Electronigativity_ev 7.995

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 7.798929355783309

OPENEYE_Name (2~{R})-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium

SMILES c1c2c(cc(c1OC)OC)C[NH+](CC2)C

Canonical_SMILES COc1cc2C[N@H+](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/p+1/fC12H18NO2/h13H/q+1

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/p+1

AuxInfo 1/1/N:10,11,12,7,9,1,2,8,3,4,5,6,13,14,15/F:m/rA:33cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/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;s13;/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;5.2067,.6889,0;-.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;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-.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;3.6585,1.4703,0;

Duplicates ChEBI192040_p7;ChEBI194516_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192040_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192040_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192040_p7.sdf

Formula	C₁₂H₁₈NO₂
MW	208.28
InChIKey	TXPPKWZEHFNZOE-RLXFMVOHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	1.8438
PSA	22.9
MR	64.6317
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.55563
PM7_Total_Energy_ev	-2486.49184
PM7_Electronic_Energy_ev	-16187.01269
PM7_Dipole_Debye	12.43792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.093
PM7_LUMO_Energy_ev	-3.897
PM7_COSMO_Area_square_ang	245.9
PM7_COSMO_Volue_cubic_ang	264.85
PM7_Electron_Affinity_ev	3.897
PM7_Ionization_Energy_ev	12.093
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-7.995
PM7_Electronigativity_ev	7.995
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	7.798929355783309
OPENEYE_Name	(2~{R})-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILES	c1c2c(cc(c1OC)OC)C[NH+](CC2)C
Canonical_SMILES	COc1cc2C[N@H+](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/p+1/fC12H18NO2/h13H/q+1
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/p+1
AuxInfo	1/1/N:10,11,12,7,9,1,2,8,3,4,5,6,13,14,15/F:m/rA:33cCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/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;s13;/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;5.2067,.6889,0;-.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;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-.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;3.6585,1.4703,0;
Duplicates	ChEBI192040_p7;ChEBI194516_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192040_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192040_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192040_p7.sdf