CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193585_p0 (106903)

Formula C₁₀H₁₁NO₂

MW 177.2

InChIKey BWKMGYQJPOAASG-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.03

logP 1.1143

PSA 49.33

MR 52.3625

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.4038

PM7_Total_Energy_ev -2153.56842

PM7_Electronic_Energy_ev -11928.74856

PM7_Dipole_Debye 2.55139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.391

PM7_LUMO_Energy_ev 0.061

PM7_COSMO_Area_square_ang 202.77

PM7_COSMO_Volue_cubic_ang 211.26

PM7_Electron_Affinity_ev -0.061

PM7_Ionization_Energy_ev 9.391

PM7_Energy_Gap_ev 9.452

PM7_Global_Hardness_ev 4.726

PM7_Global_Softness_ev 0.21159542953872196

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -1.1815

PM7_Electrophilicity_ev 2.302393673296657

OPENEYE_Name (3~{R})-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

SMILES c1ccc2c(c1)CC(NC2)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1NCc2c(C1)cccc2

InChI 1/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,10,7,11,12,13/E:(12,13)/F:1,2,3,4,8,9,5,6,10,7,11,13,12/rA:24cCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s7s8;s9s10;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s13;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;5.2055,.2877,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.4848,1.0014,0;5.8443,-.4817,0;5.5523,1.2256,0;-.4326,-.2506,0;-.4338,1.2576,0;.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;3.6487,-.4782,0;3.9191,1.2491,0;6.0452,1.3099,0;

Duplicates ChEBI193585_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193585_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193585_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193585_p0.sdf

Formula	C₁₀H₁₁NO₂
MW	177.2
InChIKey	BWKMGYQJPOAASG-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.03
logP	1.1143
PSA	49.33
MR	52.3625
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.4038
PM7_Total_Energy_ev	-2153.56842
PM7_Electronic_Energy_ev	-11928.74856
PM7_Dipole_Debye	2.55139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.391
PM7_LUMO_Energy_ev	0.061
PM7_COSMO_Area_square_ang	202.77
PM7_COSMO_Volue_cubic_ang	211.26
PM7_Electron_Affinity_ev	-0.061
PM7_Ionization_Energy_ev	9.391
PM7_Energy_Gap_ev	9.452
PM7_Global_Hardness_ev	4.726
PM7_Global_Softness_ev	0.21159542953872196
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-1.1815
PM7_Electrophilicity_ev	2.302393673296657
OPENEYE_Name	(3~{R})-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILES	c1ccc2c(c1)CC(NC2)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1NCc2c(C1)cccc2
InChI	1/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,10,7,11,12,13/E:(12,13)/F:1,2,3,4,8,9,5,6,10,7,11,13,12/rA:24cCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s7s8;s9s10;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s13;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;5.2055,.2877,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.4848,1.0014,0;5.8443,-.4817,0;5.5523,1.2256,0;-.4326,-.2506,0;-.4338,1.2576,0;.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;3.6487,-.4782,0;3.9191,1.2491,0;6.0452,1.3099,0;
Duplicates	ChEBI193585_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193585_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193585_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193585_p0.sdf