CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31041 (9078)

Formula C₁₁H₁₀O₂

MW 174.2

InChIKey MXAXVWCKFBLVSU-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 1.88

logP 2.5594

PSA 40.46

MR 52.96

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.17069

PM7_Total_Energy_ev -2076.57286

PM7_Electronic_Energy_ev -11431.159

PM7_Dipole_Debye 0.72018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.241

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 200.91

PM7_COSMO_Volue_cubic_ang 206.54

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 8.241

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -4.358

PM7_Electronigativity_ev 4.358

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 2.445552922997682

OPENEYE_Name 3-methylnaphthalene-1,8-diol

SMILES c1cc2cc(cc(c2c(c1)O)O)C

Canonical_SMILES Cc1cc2cccc(c2c(c1)O)O

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

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

AuxInfo 1/0/N:11,1,2,3,4,5,8,6,9,10,7,12,13/rA:23nCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;s4d5;d3s7;s5d7;s8;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s13;/rC:0,1.0057,0;.8679,1.5135,0;;2.6012,1.5124,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;.8679,-.4978,0;2.6038,-.4989,0;4.3394,1.5081,0;.8676,-1.4978,0;2.6037,-1.4989,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;2.5999,2.0124,0;3.9078,-.2479,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;1.3005,-1.7479,0;3.0367,-1.749,0;

Duplicates ChEBI31041

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31041.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31041.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31041.sdf

Formula	C₁₁H₁₀O₂
MW	174.2
InChIKey	MXAXVWCKFBLVSU-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	1.88
logP	2.5594
PSA	40.46
MR	52.96
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.17069
PM7_Total_Energy_ev	-2076.57286
PM7_Electronic_Energy_ev	-11431.159
PM7_Dipole_Debye	0.72018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.241
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	200.91
PM7_COSMO_Volue_cubic_ang	206.54
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	8.241
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-4.358
PM7_Electronigativity_ev	4.358
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	2.445552922997682
OPENEYE_Name	3-methylnaphthalene-1,8-diol
SMILES	c1cc2cc(cc(c2c(c1)O)O)C
Canonical_SMILES	Cc1cc2cccc(c2c(c1)O)O
InChI	1/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3
InChI_3D	1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3
AuxInfo	1/0/N:11,1,2,3,4,5,8,6,9,10,7,12,13/rA:23nCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;s4d5;d3s7;s5d7;s8;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s13;/rC:0,1.0057,0;.8679,1.5135,0;;2.6012,1.5124,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;.8679,-.4978,0;2.6038,-.4989,0;4.3394,1.5081,0;.8676,-1.4978,0;2.6037,-1.4989,0;-.4337,1.2544,0;.8679,2.0135,0;-.4327,-.2506,0;2.5999,2.0124,0;3.9078,-.2479,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;1.3005,-1.7479,0;3.0367,-1.749,0;
Duplicates	ChEBI31041
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31041.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31041.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31041.sdf