CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31039 (9076)

Formula C₁₁H₁₁NO₂

MW 189.21

InChIKey NFCOBHKSUZDTLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 2.2628

PSA 53.35

MR 55.721

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.49946

PM7_Total_Energy_ev -2276.68706

PM7_Electronic_Energy_ev -13041.28083

PM7_Dipole_Debye 1.80499

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 214.35

PM7_COSMO_Volue_cubic_ang 221.97

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 2.86897416183514

OPENEYE_Name 1,3-dimethylisoquinoline-6,8-diol

SMILES c1c2cc(nc(c2c(cc1O)O)C)C

Canonical_SMILES Oc1cc(O)c2c(c1)cc(nc2C)C

InChI 1/C11H11NO2/c1-6-3-8-4-9(13)5-10(14)11(8)7(2)12-6/h3-5,13-14H,1-2H3

InChI_3D 1S/C11H11NO2/c1-6-3-8-4-9(13)5-10(14)11(8)7(2)12-6/h3-5,13-14H,1-2H3

AuxInfo 1/0/N:10,11,2,1,3,8,9,4,6,7,5,12,13,14/rA:25nCCCCCCCCCCCNOOHHHHHHHHHHH/rB:;;d1s2;s4;s1d3;s3d5;d2;s5;s8;s9;s8d9;s6;s7;s1;s2;s3;s10;s10;s10;s11;s11;s11;s13;s14;/rC:.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;;.8707,1.5185,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3437,-.5122,0;2.6154,2.5125,0;3.4848,1.0014,0;-.8653,-.5013,0;.8707,2.5185,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-.8646,-1.0013,0;.4377,2.7685,0;

Duplicates ChEBI31039

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31039.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31039.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31039.sdf

Formula	C₁₁H₁₁NO₂
MW	189.21
InChIKey	NFCOBHKSUZDTLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	2.2628
PSA	53.35
MR	55.721
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.49946
PM7_Total_Energy_ev	-2276.68706
PM7_Electronic_Energy_ev	-13041.28083
PM7_Dipole_Debye	1.80499
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	214.35
PM7_COSMO_Volue_cubic_ang	221.97
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	2.86897416183514
OPENEYE_Name	1,3-dimethylisoquinoline-6,8-diol
SMILES	c1c2cc(nc(c2c(cc1O)O)C)C
Canonical_SMILES	Oc1cc(O)c2c(c1)cc(nc2C)C
InChI	1/C11H11NO2/c1-6-3-8-4-9(13)5-10(14)11(8)7(2)12-6/h3-5,13-14H,1-2H3
InChI_3D	1S/C11H11NO2/c1-6-3-8-4-9(13)5-10(14)11(8)7(2)12-6/h3-5,13-14H,1-2H3
AuxInfo	1/0/N:10,11,2,1,3,8,9,4,6,7,5,12,13,14/rA:25nCCCCCCCCCCCNOOHHHHHHHHHHH/rB:;;d1s2;s4;s1d3;s3d5;d2;s5;s8;s9;s8d9;s6;s7;s1;s2;s3;s10;s10;s10;s11;s11;s11;s13;s14;/rC:.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;;.8707,1.5185,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3437,-.5122,0;2.6154,2.5125,0;3.4848,1.0014,0;-.8653,-.5013,0;.8707,2.5185,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-.8646,-1.0013,0;.4377,2.7685,0;
Duplicates	ChEBI31039
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31039.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31039.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31039.sdf