CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38136 (12260)

Formula C₁₁H₁₀O₂

MW 174.2

InChIKey KYYXBLAPBDWXFX-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 1.76

logP 2.5594

PSA 40.46

MR 52.96

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.06046

PM7_Total_Energy_ev -2076.37085

PM7_Electronic_Energy_ev -11526.82961

PM7_Dipole_Debye 1.51345

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.199

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 197.13

PM7_COSMO_Volue_cubic_ang 206.69

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 8.199

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev -4.4475

PM7_Electronigativity_ev 4.4475

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 2.636312974810076

OPENEYE_Name 8-methylnaphthalene-1,2-diol

SMILES c1cc2ccc(c(c2c(c1)C)O)O

Canonical_SMILES Oc1ccc2c(c1O)c(C)ccc2

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

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

AuxInfo 1/0/N:11,1,4,2,3,5,8,6,9,7,10,12,13/rA:23nCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1;d3;s2s3;d6;d4s7;s5;s7d9;s8;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s13;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;2.6012,1.5124,0;.8679,2.5135,0;4.3394,1.5081,0;2.5985,2.5124,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;4.3393,2.0081,0;3.0309,2.7636,0;

Duplicates ChEBI38136

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38136.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38136.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38136.sdf

Formula	C₁₁H₁₀O₂
MW	174.2
InChIKey	KYYXBLAPBDWXFX-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	1.76
logP	2.5594
PSA	40.46
MR	52.96
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.06046
PM7_Total_Energy_ev	-2076.37085
PM7_Electronic_Energy_ev	-11526.82961
PM7_Dipole_Debye	1.51345
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.199
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	197.13
PM7_COSMO_Volue_cubic_ang	206.69
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	8.199
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	-4.4475
PM7_Electronigativity_ev	4.4475
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	2.636312974810076
OPENEYE_Name	8-methylnaphthalene-1,2-diol
SMILES	c1cc2ccc(c(c2c(c1)C)O)O
Canonical_SMILES	Oc1ccc2c(c1O)c(C)ccc2
InChI	1/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3
InChI_3D	1S/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3
AuxInfo	1/0/N:11,1,4,2,3,5,8,6,9,7,10,12,13/rA:23nCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;;s1;d3;s2s3;d6;d4s7;s5;s7d9;s8;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s13;/rC:;.8679,-.4978,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;3.4735,1.0079,0;2.6012,1.5124,0;.8679,2.5135,0;4.3394,1.5081,0;2.5985,2.5124,0;-.4327,-.2506,0;.8677,-.9978,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;4.3393,2.0081,0;3.0309,2.7636,0;
Duplicates	ChEBI38136
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38136.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38136.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38136.sdf