CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179254_p7 (95268)

Formula C₁₁H₁₆NO₂

MW 194.25

InChIKey AASFZUCQPYZSBW-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 1

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 1.7988

PSA 44.9

MR 60.5007

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.13522

PM7_Total_Energy_ev -2337.57435

PM7_Electronic_Energy_ev -14664.86588

PM7_Dipole_Debye 8.85638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.145

PM7_LUMO_Energy_ev -3.801

PM7_COSMO_Area_square_ang 221.43

PM7_COSMO_Volue_cubic_ang 240.83

PM7_Electron_Affinity_ev 3.801

PM7_Ionization_Energy_ev 12.145

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -7.973

PM7_Electronigativity_ev 7.973

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 7.618495805369127

OPENEYE_Name (1~{R},2~{R})-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5,6-diol

SMILES c1cc(c(c2c1C([NH+](CC2)C)C)O)O

Canonical_SMILES C[N@@H+]1CCc2c([C@H]1C)ccc(c2O)O

InChI 1/C11H15NO2/c1-7-8-3-4-10(13)11(14)9(8)5-6-12(7)2/h3-4,7,13-14H,5-6H2,1-2H3/p+1/fC11H16NO2/h12H/q+1

InChI_3D 1S/C11H15NO2/c1-7-8-3-4-10(13)11(14)9(8)5-6-12(7)2/h3-4,7,13-14H,5-6H2,1-2H3/p+1/t7-/m1/s1

AuxInfo 1/1/N:10,11,1,2,7,8,9,3,4,5,6,12,13,14/F:m/rA:30cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s4;s7;s3;s9;;s8s9s11;s5;s6;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s12;/rC:.8707,1.5185,0;0,1.0089,0;1.7414,1.0089,0;1.7371,0,0;;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;4.0927,2.6424,0;3.4848,1.0014,0;-.8653,-.5013,0;.8718,-1.4993,0;.8707,2.0185,0;-.4338,1.2576,0;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;4.5615,2.4687,0;3.6238,2.8161,0;4.2664,3.1113,0;-.8646,-1.0013,0;1.305,-1.7488,0;3.9768,.9121,0;

Duplicates ChEBI179254_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179254_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179254_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179254_p7.sdf

Formula	C₁₁H₁₆NO₂
MW	194.25
InChIKey	AASFZUCQPYZSBW-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	1
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	1.7988
PSA	44.9
MR	60.5007
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.13522
PM7_Total_Energy_ev	-2337.57435
PM7_Electronic_Energy_ev	-14664.86588
PM7_Dipole_Debye	8.85638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.145
PM7_LUMO_Energy_ev	-3.801
PM7_COSMO_Area_square_ang	221.43
PM7_COSMO_Volue_cubic_ang	240.83
PM7_Electron_Affinity_ev	3.801
PM7_Ionization_Energy_ev	12.145
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-7.973
PM7_Electronigativity_ev	7.973
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	7.618495805369127
OPENEYE_Name	(1~{R},2~{R})-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5,6-diol
SMILES	c1cc(c(c2c1C([NH+](CC2)C)C)O)O
Canonical_SMILES	C[N@@H+]1CCc2c([C@H]1C)ccc(c2O)O
InChI	1/C11H15NO2/c1-7-8-3-4-10(13)11(14)9(8)5-6-12(7)2/h3-4,7,13-14H,5-6H2,1-2H3/p+1/fC11H16NO2/h12H/q+1
InChI_3D	1S/C11H15NO2/c1-7-8-3-4-10(13)11(14)9(8)5-6-12(7)2/h3-4,7,13-14H,5-6H2,1-2H3/p+1/t7-/m1/s1
AuxInfo	1/1/N:10,11,1,2,7,8,9,3,4,5,6,12,13,14/F:m/rA:30cCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s4;s7;s3;s9;;s8s9s11;s5;s6;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s12;/rC:.8707,1.5185,0;0,1.0089,0;1.7414,1.0089,0;1.7371,0,0;;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;4.0927,2.6424,0;3.4848,1.0014,0;-.8653,-.5013,0;.8718,-1.4993,0;.8707,2.0185,0;-.4338,1.2576,0;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;4.5615,2.4687,0;3.6238,2.8161,0;4.2664,3.1113,0;-.8646,-1.0013,0;1.305,-1.7488,0;3.9768,.9121,0;
Duplicates	ChEBI179254_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179254_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179254_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179254_p7.sdf