CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI113_p0 (15)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey IBRKLUSXDYATLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 1.6333

PSA 52.49

MR 54.6367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.3023

PM7_Total_Energy_ev -2180.33267

PM7_Electronic_Energy_ev -12557.1508

PM7_Dipole_Debye 3.0558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.052

PM7_COSMO_Area_square_ang 206.72

PM7_COSMO_Volue_cubic_ang 215.3

PM7_Electron_Affinity_ev 0.052

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -4.3095

PM7_Electronigativity_ev 4.3095

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 2.1810675572519083

OPENEYE_Name (1~{S})-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

SMILES c1c2c(cc(c1O)O)C(NCC2)C

Canonical_SMILES C[C@@H]1NCCc2c1cc(O)c(c2)O

InChI 1/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3

InChI_3D 1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1

AuxInfo 1/0/N:10,7,8,1,2,9,3,4,5,6,11,12,13/rA:26cCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;s4;s9;s8s9;s5;s6;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;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;3.4805,-.0073,0;2.6125,1.5125,0;3.2584,2.2759,0;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;2.2918,1.8961,0;3.6401,1.953,0;2.8767,2.5989,0;3.5814,2.6576,0;3.9191,1.2491,0;-.8646,-1.0013,0;-1.2998,1.2551,0;

Duplicates ChEBI113_p0;ChEBI88801_p0;ChEBI194221_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI113_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI113_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI113_p0.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	IBRKLUSXDYATLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	1.6333
PSA	52.49
MR	54.6367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.3023
PM7_Total_Energy_ev	-2180.33267
PM7_Electronic_Energy_ev	-12557.1508
PM7_Dipole_Debye	3.0558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.052
PM7_COSMO_Area_square_ang	206.72
PM7_COSMO_Volue_cubic_ang	215.3
PM7_Electron_Affinity_ev	0.052
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-4.3095
PM7_Electronigativity_ev	4.3095
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	2.1810675572519083
OPENEYE_Name	(1~{S})-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILES	c1c2c(cc(c1O)O)C(NCC2)C
Canonical_SMILES	C[C@@H]1NCCc2c1cc(O)c(c2)O
InChI	1/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
InChI_3D	1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1
AuxInfo	1/0/N:10,7,8,1,2,9,3,4,5,6,11,12,13/rA:26cCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;s4;s9;s8s9;s5;s6;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;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;3.4805,-.0073,0;2.6125,1.5125,0;3.2584,2.2759,0;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;2.2918,1.8961,0;3.6401,1.953,0;2.8767,2.5989,0;3.5814,2.6576,0;3.9191,1.2491,0;-.8646,-1.0013,0;-1.2998,1.2551,0;
Duplicates	ChEBI113_p0;ChEBI88801_p0;ChEBI194221_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI113_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI113_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI113_p0.sdf