CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI113_p7 (16)

Formula C₁₀H₁₄NO₂

MW 180.23

InChIKey IBRKLUSXDYATLG-SGWHFWNZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 1.8475

PSA 57.07

MR 55.5994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.29957

PM7_Total_Energy_ev -2187.55721

PM7_Electronic_Energy_ev -12860.30266

PM7_Dipole_Debye 12.3766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.051

PM7_LUMO_Energy_ev -3.769

PM7_COSMO_Area_square_ang 208.2

PM7_COSMO_Volue_cubic_ang 218.19

PM7_Electron_Affinity_ev 3.769

PM7_Ionization_Energy_ev 12.051

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -7.91

PM7_Electronigativity_ev 7.91

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 7.554709007486115

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

SMILES c1c2c(cc(c1O)O)C([NH2+]CC2)C

Canonical_SMILES C[C@@H]1[NH2+]CCc2c1cc(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/p+1/fC10H14NO2/h11H/q+1

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/p+1/t6-/m0/s1

AuxInfo 1/1/N:10,7,8,1,2,9,3,4,5,6,11,12,13/F:m/rA:27cCCCCCCCCCCN+OOHHHHHHHHHHHHHH/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;s11;/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;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;3.6585,1.4703,0;-.8646,-1.0013,0;-1.2998,1.2551,0;3.9768,.9121,0;

Duplicates ChEBI113_p7;ChEBI88801_p7;ChEBI194082;ChEBI194221_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI113_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI113_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI113_p7.sdf

Formula	C₁₀H₁₄NO₂
MW	180.23
InChIKey	IBRKLUSXDYATLG-SGWHFWNZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	1.8475
PSA	57.07
MR	55.5994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.29957
PM7_Total_Energy_ev	-2187.55721
PM7_Electronic_Energy_ev	-12860.30266
PM7_Dipole_Debye	12.3766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.051
PM7_LUMO_Energy_ev	-3.769
PM7_COSMO_Area_square_ang	208.2
PM7_COSMO_Volue_cubic_ang	218.19
PM7_Electron_Affinity_ev	3.769
PM7_Ionization_Energy_ev	12.051
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-7.91
PM7_Electronigativity_ev	7.91
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	7.554709007486115
OPENEYE_Name	(1~{S})-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol
SMILES	c1c2c(cc(c1O)O)C([NH2+]CC2)C
Canonical_SMILES	C[C@@H]1[NH2+]CCc2c1cc(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/p+1/fC10H14NO2/h11H/q+1
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/p+1/t6-/m0/s1
AuxInfo	1/1/N:10,7,8,1,2,9,3,4,5,6,11,12,13/F:m/rA:27cCCCCCCCCCCN+OOHHHHHHHHHHHHHH/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;s11;/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;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;3.6585,1.4703,0;-.8646,-1.0013,0;-1.2998,1.2551,0;3.9768,.9121,0;
Duplicates	ChEBI113_p7;ChEBI88801_p7;ChEBI194082;ChEBI194221_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI113_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI113_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI113_p7.sdf