CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177835 (94084)

Formula C₁₁H₁₀O

MW 158.2

InChIKey LUZDYPLAQQGJEA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 2.8484

PSA 9.23

MR 50.44

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.99904

PM7_Total_Energy_ev -1780.60745

PM7_Electronic_Energy_ev -9605.96475

PM7_Dipole_Debye 1.87355

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 194.8

PM7_COSMO_Volue_cubic_ang 198.35

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -4.5885

PM7_Electronigativity_ev 4.5885

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 2.721252714230322

OPENEYE_Name 2-methoxynaphthalene

SMILES c1ccc2cc(ccc2c1)OC

Canonical_SMILES COc1ccc2c(c1)cccc2

InChI 1/C11H10O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3

InChI_3D 1S/C11H10O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3

AuxInfo 1/0/N:11,1,2,3,4,5,6,7,8,9,10,12/rA:22nCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s10s11;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.2056,1.0084,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;5.4554,1.4414,0;4.9557,.5753,0;5.6386,.7585,0;

Duplicates ChEBI177835

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177835.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177835.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177835.sdf

Formula	C₁₁H₁₀O
MW	158.2
InChIKey	LUZDYPLAQQGJEA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	2.8484
PSA	9.23
MR	50.44
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.99904
PM7_Total_Energy_ev	-1780.60745
PM7_Electronic_Energy_ev	-9605.96475
PM7_Dipole_Debye	1.87355
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	194.8
PM7_COSMO_Volue_cubic_ang	198.35
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-4.5885
PM7_Electronigativity_ev	4.5885
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	2.721252714230322
OPENEYE_Name	2-methoxynaphthalene
SMILES	c1ccc2cc(ccc2c1)OC
Canonical_SMILES	COc1ccc2c(c1)cccc2
InChI	1/C11H10O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3
InChI_3D	1S/C11H10O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3
AuxInfo	1/0/N:11,1,2,3,4,5,6,7,8,9,10,12/rA:22nCCCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;s10s11;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;5.2056,1.0084,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;5.4554,1.4414,0;4.9557,.5753,0;5.6386,.7585,0;
Duplicates	ChEBI177835
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177835.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177835.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177835.sdf