CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34063 (10641)

Formula C₁₀H₈O₂

MW 160.17

InChIKey PCILLCXFKWDRMK-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 1.24

logP 2.251

PSA 40.46

MR 47.994

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.29338

PM7_Total_Energy_ev -1926.45774

PM7_Electronic_Energy_ev -9939.06586

PM7_Dipole_Debye 1.73989

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.229

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 182.84

PM7_COSMO_Volue_cubic_ang 186.5

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.229

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -4.431

PM7_Electronigativity_ev 4.431

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 2.58475

OPENEYE_Name naphthalene-1,4-diol

SMILES c1ccc2c(c1)c(ccc2O)O

Canonical_SMILES Oc1ccc(c2c1cccc2)O

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

InChI_3D 1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/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;;s5;d3;d4s7;d5s7;d6s8;s9;s10;s1;s2;s3;s4;s5;s6;s11;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;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;3.9064,1.258,0;3.0367,-1.749,0;2.1648,2.7612,0;

Duplicates ChEBI34063

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34063.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34063.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34063.sdf

Formula	C₁₀H₈O₂
MW	160.17
InChIKey	PCILLCXFKWDRMK-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	1.24
logP	2.251
PSA	40.46
MR	47.994
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.29338
PM7_Total_Energy_ev	-1926.45774
PM7_Electronic_Energy_ev	-9939.06586
PM7_Dipole_Debye	1.73989
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.229
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	182.84
PM7_COSMO_Volue_cubic_ang	186.5
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.229
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-4.431
PM7_Electronigativity_ev	4.431
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	2.58475
OPENEYE_Name	naphthalene-1,4-diol
SMILES	c1ccc2c(c1)c(ccc2O)O
Canonical_SMILES	Oc1ccc(c2c1cccc2)O
InChI	1/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H
InChI_3D	1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/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;;s5;d3;d4s7;d5s7;d6s8;s9;s10;s1;s2;s3;s4;s5;s6;s11;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;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;3.9064,1.258,0;3.0367,-1.749,0;2.1648,2.7612,0;
Duplicates	ChEBI34063
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34063.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34063.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34063.sdf