CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18365 (6992)

Formula C₁₀H₈O₄

MW 192.17

InChIKey BCMKHWMDTMUUSI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 1.6622

PSA 80.92

MR 52.04

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.45302

PM7_Total_Energy_ev -2517.44862

PM7_Electronic_Energy_ev -13312.89954

PM7_Dipole_Debye 1.12349

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 201.38

PM7_COSMO_Volue_cubic_ang 207.13

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.6295

PM7_Electronigativity_ev 4.6295

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 2.699618371331402

OPENEYE_Name naphthalene-1,3,6,8-tetrol

SMILES c1c2cc(cc(c2c(cc1O)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)cc(cc2O)O

InChI 1/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H

InChI_3D 1S/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H

AuxInfo 1/0/N:1,2,3,4,5,7,8,9,10,6,11,12,13,14/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:;;;d1s2;s5;s1d3;d2s4;s3d6;d4s6;s7;s8;s9;s10;s1;s2;s3;s4;s11;s12;s13;s14;/rC:.8679,1.5135,0;2.6012,1.5124,0;;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;3.4735,1.0079,0;.8679,-.4978,0;2.6038,-.4989,0;-.8675,1.5032,0;4.3394,1.5081,0;.8676,-1.4978,0;2.6037,-1.4989,0;.8679,2.0135,0;2.5999,2.0124,0;-.4327,-.2506,0;3.9078,-.2479,0;-1.2998,1.2519,0;4.3393,2.0081,0;1.3005,-1.7479,0;3.0367,-1.749,0;

Duplicates ChEBI18365

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18365.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18365.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18365.sdf

Formula	C₁₀H₈O₄
MW	192.17
InChIKey	BCMKHWMDTMUUSI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	1.6622
PSA	80.92
MR	52.04
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.45302
PM7_Total_Energy_ev	-2517.44862
PM7_Electronic_Energy_ev	-13312.89954
PM7_Dipole_Debye	1.12349
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	201.38
PM7_COSMO_Volue_cubic_ang	207.13
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.6295
PM7_Electronigativity_ev	4.6295
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	2.699618371331402
OPENEYE_Name	naphthalene-1,3,6,8-tetrol
SMILES	c1c2cc(cc(c2c(cc1O)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)cc(cc2O)O
InChI	1/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H
InChI_3D	1S/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H
AuxInfo	1/0/N:1,2,3,4,5,7,8,9,10,6,11,12,13,14/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:;;;d1s2;s5;s1d3;d2s4;s3d6;d4s6;s7;s8;s9;s10;s1;s2;s3;s4;s11;s12;s13;s14;/rC:.8679,1.5135,0;2.6012,1.5124,0;;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;3.4735,1.0079,0;.8679,-.4978,0;2.6038,-.4989,0;-.8675,1.5032,0;4.3394,1.5081,0;.8676,-1.4978,0;2.6037,-1.4989,0;.8679,2.0135,0;2.5999,2.0124,0;-.4327,-.2506,0;3.9078,-.2479,0;-1.2998,1.2519,0;4.3393,2.0081,0;1.3005,-1.7479,0;3.0367,-1.749,0;
Duplicates	ChEBI18365
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18365.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18365.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18365.sdf