CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI64_p7 (84)

Formula C₁₃H₂₀NO₂

MW 222.31

InChIKey HRSIPKSSEVRSPG-QEPAAVTONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

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 2.29

logP 2.4048

PSA 22.9

MR 69.4387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.01221

PM7_Total_Energy_ev -2636.66351

PM7_Electronic_Energy_ev -18041.37514

PM7_Dipole_Debye 11.02358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.421

PM7_LUMO_Energy_ev -3.638

PM7_COSMO_Area_square_ang 261.04

PM7_COSMO_Volue_cubic_ang 285.42

PM7_Electron_Affinity_ev 3.638

PM7_Ionization_Energy_ev 11.421

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -7.5295

PM7_Electronigativity_ev 7.5295

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 7.284256745470898

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

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

Canonical_SMILES COc1cc2c(cc1OC)CC[N@@H+]([C@H]2C)C

InChI 1/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3/p+1/fC13H20NO2/h14H/q+1

InChI_3D 1S/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:10,11,12,13,7,8,1,2,9,3,4,5,6,14,15,16/F:m/rA:36cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;s4;s9;;;;s8s9s11;s5s12;s6s13;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/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;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;4.0927,2.6424,0;-.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;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;2.3546,2.6004,0;1.5875,1.9589,0;1.6503,2.6633,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-.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;3.9768,.9121,0;

Duplicates ChEBI64_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI64_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI64_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI64_p7.sdf

Formula	C₁₃H₂₀NO₂
MW	222.31
InChIKey	HRSIPKSSEVRSPG-QEPAAVTONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
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	2.29
logP	2.4048
PSA	22.9
MR	69.4387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.01221
PM7_Total_Energy_ev	-2636.66351
PM7_Electronic_Energy_ev	-18041.37514
PM7_Dipole_Debye	11.02358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.421
PM7_LUMO_Energy_ev	-3.638
PM7_COSMO_Area_square_ang	261.04
PM7_COSMO_Volue_cubic_ang	285.42
PM7_Electron_Affinity_ev	3.638
PM7_Ionization_Energy_ev	11.421
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-7.5295
PM7_Electronigativity_ev	7.5295
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	7.284256745470898
OPENEYE_Name	(1~{S},2~{S})-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILES	c1c2c(cc(c1OC)OC)C([NH+](CC2)C)C
Canonical_SMILES	COc1cc2c(cc1OC)CC[N@@H+]([C@H]2C)C
InChI	1/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3/p+1/fC13H20NO2/h14H/q+1
InChI_3D	1S/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:10,11,12,13,7,8,1,2,9,3,4,5,6,14,15,16/F:m/rA:36cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;s4;s9;;;;s8s9s11;s5s12;s6s13;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/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;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;4.0927,2.6424,0;-.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;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;2.3546,2.6004,0;1.5875,1.9589,0;1.6503,2.6633,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-.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;3.9768,.9121,0;
Duplicates	ChEBI64_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI64_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI64_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI64_p7.sdf