CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5637_p7 (2410)

Formula C₁₁H₁₆NO₂

MW 194.25

InChIKey CEIXWJHURKEBMQ-GRYRNAJRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.8925

PSA 35.07

MR 59.7304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.05157

PM7_Total_Energy_ev -2336.5663

PM7_Electronic_Energy_ev -14530.42132

PM7_Dipole_Debye 13.26467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.179

PM7_LUMO_Energy_ev -3.814

PM7_COSMO_Area_square_ang 227.38

PM7_COSMO_Volue_cubic_ang 240.82

PM7_Electron_Affinity_ev 3.814

PM7_Ionization_Energy_ev 12.179

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -7.9965

PM7_Electronigativity_ev 7.9965

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 7.644233383144052

OPENEYE_Name 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

SMILES c1c2c(cc(c1OC)OC)C[NH2+]CC2

Canonical_SMILES COc1cc2C[NH2+]CCc2cc1OC

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/p+1/fC11H16NO2/h12H/q+1

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/p+1

AuxInfo 1/1/N:10,11,7,9,1,2,8,3,4,5,6,12,13,14/F:m/rA:30nCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/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;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;3.6585,1.4703,0;3.9768,.9121,0;

Duplicates ChEBI5637_p7;ChEBI194515;ChEBI194745_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5637_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5637_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5637_p7.sdf

Formula	C₁₁H₁₆NO₂
MW	194.25
InChIKey	CEIXWJHURKEBMQ-GRYRNAJRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.8925
PSA	35.07
MR	59.7304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.05157
PM7_Total_Energy_ev	-2336.5663
PM7_Electronic_Energy_ev	-14530.42132
PM7_Dipole_Debye	13.26467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.179
PM7_LUMO_Energy_ev	-3.814
PM7_COSMO_Area_square_ang	227.38
PM7_COSMO_Volue_cubic_ang	240.82
PM7_Electron_Affinity_ev	3.814
PM7_Ionization_Energy_ev	12.179
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-7.9965
PM7_Electronigativity_ev	7.9965
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	7.644233383144052
OPENEYE_Name	6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILES	c1c2c(cc(c1OC)OC)C[NH2+]CC2
Canonical_SMILES	COc1cc2C[NH2+]CCc2cc1OC
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/p+1/fC11H16NO2/h12H/q+1
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/p+1
AuxInfo	1/1/N:10,11,7,9,1,2,8,3,4,5,6,12,13,14/F:m/rA:30nCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/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;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;3.6585,1.4703,0;3.9768,.9121,0;
Duplicates	ChEBI5637_p7;ChEBI194515;ChEBI194745_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5637_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5637_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5637_p7.sdf