CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193585_p7 (106904)

Formula C₁₀H₁₁NO₂

MW 177.2

InChIKey BWKMGYQJPOAASG-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.32

logP 1.3285

PSA 53.91

MR 53.3252

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.45233

PM7_Total_Energy_ev -2152.69114

PM7_Electronic_Energy_ev -11999.52914

PM7_Dipole_Debye 12.13575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 201.26

PM7_COSMO_Volue_cubic_ang 211.2

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -5.0225

PM7_Electronigativity_ev 5.0225

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 3.0293630659301067

OPENEYE_Name (3~{R})-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

SMILES c1ccc2c(c1)CC([NH2+]C2)C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1[NH2+]Cc2c(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/h11H

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)/p+1/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,10,7,11,12,13/E:(12,13)/F:m/E:m/rA:24cCCCCCCCCCCN+OO-HHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s7s8;s9s10;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;/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;3.6585,1.4703,0;3.9768,.9121,0;

Duplicates ChEBI193585_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193585_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193585_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193585_p7.sdf

Formula	C₁₀H₁₁NO₂
MW	177.2
InChIKey	BWKMGYQJPOAASG-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.32
logP	1.3285
PSA	53.91
MR	53.3252
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.45233
PM7_Total_Energy_ev	-2152.69114
PM7_Electronic_Energy_ev	-11999.52914
PM7_Dipole_Debye	12.13575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	201.26
PM7_COSMO_Volue_cubic_ang	211.2
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-5.0225
PM7_Electronigativity_ev	5.0225
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	3.0293630659301067
OPENEYE_Name	(3~{R})-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILES	c1ccc2c(c1)CC([NH2+]C2)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1[NH2+]Cc2c(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/h11H
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)/p+1/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,10,7,11,12,13/E:(12,13)/F:m/E:m/rA:24cCCCCCCCCCCN+OO-HHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;s7s8;s9s10;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;/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;3.6585,1.4703,0;3.9768,.9121,0;
Duplicates	ChEBI193585_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193585_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193585_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193585_p7.sdf