CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2971 (945)

Formula C₁₁H₁₁NO₂

MW 189.21

InChIKey JAJVYESKUNMYPN-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 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 2.252

PSA 31.35

MR 54.727

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.62767

PM7_Total_Energy_ev -2275.00404

PM7_Electronic_Energy_ev -13131.07442

PM7_Dipole_Debye 3.23648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 215.58

PM7_COSMO_Volue_cubic_ang 227.37

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 3.2833928571428572

OPENEYE_Name 6,7-dimethoxyisoquinoline

SMILES c1cncc2c1cc(c(c2)OC)OC

Canonical_SMILES COc1cc2cnccc2cc1OC

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

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

AuxInfo 1/0/N:10,11,1,4,2,3,5,6,7,8,9,12,13,14/rA:25nCCCCCCCCCCCNOOHHHHHHHHHHH/rB:;;d1;;s1d2;d3s5s6;s2;s3d8;;;s4d5;s8s10;s9s11;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;/rC:2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;-.8638,-1.5013,0;-1.732,1.0038,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;2.614,2.0125,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;

Duplicates ChEBI2971

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2971.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2971.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2971.sdf

Formula	C₁₁H₁₁NO₂
MW	189.21
InChIKey	JAJVYESKUNMYPN-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	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	2.252
PSA	31.35
MR	54.727
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.62767
PM7_Total_Energy_ev	-2275.00404
PM7_Electronic_Energy_ev	-13131.07442
PM7_Dipole_Debye	3.23648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	215.58
PM7_COSMO_Volue_cubic_ang	227.37
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	3.2833928571428572
OPENEYE_Name	6,7-dimethoxyisoquinoline
SMILES	c1cncc2c1cc(c(c2)OC)OC
Canonical_SMILES	COc1cc2cnccc2cc1OC
InChI	1/C11H11NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h3-7H,1-2H3
InChI_3D	1S/C11H11NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h3-7H,1-2H3
AuxInfo	1/0/N:10,11,1,4,2,3,5,6,7,8,9,12,13,14/rA:25nCCCCCCCCCCCNOOHHHHHHHHHHH/rB:;;d1;;s1d2;d3s5s6;s2;s3d8;;;s4d5;s8s10;s9s11;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;/rC:2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;-.8638,-1.5013,0;-1.732,1.0038,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;2.614,2.0125,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;
Duplicates	ChEBI2971
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2971.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2971.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2971.sdf