CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38135 (12259)

Formula C₁₀H₈O₂

MW 160.17

InChIKey JRNGUTKWMSBIBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

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 1.46

logP 2.251

PSA 40.46

MR 47.994

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.57058

PM7_Total_Energy_ev -1926.30081

PM7_Electronic_Energy_ev -9846.36263

PM7_Dipole_Debye 1.51234

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.946

PM7_COSMO_Area_square_ang 184.38

PM7_COSMO_Volue_cubic_ang 187.04

PM7_Electron_Affinity_ev 0.946

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 3.029803609947976

OPENEYE_Name naphthalene-2,3-diol

SMILES c1ccc2cc(c(cc2c1)O)O

Canonical_SMILES Oc1cc2ccccc2cc1O

InChI 1/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H

InChI_3D 1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:20nCCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;d6s9;s9;s10;s1;s2;s3;s4;s5;s6;s11;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.5999,2.0124,0;4.7738,-.248,0;4.3393,2.0081,0;

Duplicates ChEBI38135

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38135.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38135.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38135.sdf

Formula	C₁₀H₈O₂
MW	160.17
InChIKey	JRNGUTKWMSBIBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
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	1.46
logP	2.251
PSA	40.46
MR	47.994
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.57058
PM7_Total_Energy_ev	-1926.30081
PM7_Electronic_Energy_ev	-9846.36263
PM7_Dipole_Debye	1.51234
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.946
PM7_COSMO_Area_square_ang	184.38
PM7_COSMO_Volue_cubic_ang	187.04
PM7_Electron_Affinity_ev	0.946
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	3.029803609947976
OPENEYE_Name	naphthalene-2,3-diol
SMILES	c1ccc2cc(c(cc2c1)O)O
Canonical_SMILES	Oc1cc2ccccc2cc1O
InChI	1/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H
InChI_3D	1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:20nCCCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s6s7;d5;d6s9;s9;s10;s1;s2;s3;s4;s5;s6;s11;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;2.5999,2.0124,0;4.7738,-.248,0;4.3393,2.0081,0;
Duplicates	ChEBI38135
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38135.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38135.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38135.sdf