CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6746 (3022)

Formula C₁₁H₁₀O₂

MW 174.2

InChIKey ZJTLZYDQJHKRMQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.5594

PSA 40.46

MR 52.96

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.8571

PM7_Total_Energy_ev -2076.51407

PM7_Electronic_Energy_ev -11462.89092

PM7_Dipole_Debye 0.67797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.159

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 199.93

PM7_COSMO_Volue_cubic_ang 206.59

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 8.159

PM7_Energy_Gap_ev 7.468

PM7_Global_Hardness_ev 3.734

PM7_Global_Softness_ev 0.2678093197643278

PM7_Chemical_Potential_ev -4.425

PM7_Electronigativity_ev 4.425

PM7_Back_Donation_Energy_ev -0.9335

PM7_Electrophilicity_ev 2.6219369309051954

OPENEYE_Name 2-methylnaphthalene-1,4-diol

SMILES c1ccc2c(c1)c(cc(c2O)C)O

Canonical_SMILES Oc1cc(C)c(c2c1cccc2)O

InChI 1/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3

InChI_3D 1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3

AuxInfo 1/0/N:11,1,2,3,4,5,8,6,7,9,10,12,13/rA:23nCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5s6;s7d8;s8;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s13;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;3.0367,-1.749,0;2.1648,2.7612,0;

Duplicates ChEBI6746

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6746.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6746.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6746.sdf

Formula	C₁₁H₁₀O₂
MW	174.2
InChIKey	ZJTLZYDQJHKRMQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.5594
PSA	40.46
MR	52.96
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.8571
PM7_Total_Energy_ev	-2076.51407
PM7_Electronic_Energy_ev	-11462.89092
PM7_Dipole_Debye	0.67797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.159
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	199.93
PM7_COSMO_Volue_cubic_ang	206.59
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	8.159
PM7_Energy_Gap_ev	7.468
PM7_Global_Hardness_ev	3.734
PM7_Global_Softness_ev	0.2678093197643278
PM7_Chemical_Potential_ev	-4.425
PM7_Electronigativity_ev	4.425
PM7_Back_Donation_Energy_ev	-0.9335
PM7_Electrophilicity_ev	2.6219369309051954
OPENEYE_Name	2-methylnaphthalene-1,4-diol
SMILES	c1ccc2c(c1)c(cc(c2O)C)O
Canonical_SMILES	Oc1cc(C)c(c2c1cccc2)O
InChI	1/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3
InChI_3D	1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3
AuxInfo	1/0/N:11,1,2,3,4,5,8,6,7,9,10,12,13/rA:23nCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5s6;s7d8;s8;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s13;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;4.0893,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;3.0367,-1.749,0;2.1648,2.7612,0;
Duplicates	ChEBI6746
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6746.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6746.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6746.sdf