CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2823_t0 (856)

Formula C₁₂H₁₀O₄

MW 218.21

InChIKey BEBGSFZOQXPJCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 1.9116

PSA 74.6

MR 57.6108

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.0536

PM7_Total_Energy_ev -2789.8361

PM7_Electronic_Energy_ev -16470.32039

PM7_Dipole_Debye 2.52317

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev -2.043

PM7_COSMO_Area_square_ang 223.29

PM7_COSMO_Volue_cubic_ang 238.79

PM7_Electron_Affinity_ev 2.043

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -5.7925

PM7_Electronigativity_ev 5.7925

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 4.474337411654887

OPENEYE_Name 2,5-dihydroxy-3,8-dimethyl-naphthalene-1,4-dione

SMILES c1cc(c2c(c1C)C(=O)C(=C(C2=O)C)O)O

Canonical_SMILES CC1=C(O)C(=O)c2c(C1=O)c(O)ccc2C

InChI 1/C12H10O4/c1-5-3-4-7(13)9-8(5)12(16)11(15)6(2)10(9)14/h3-4,13,15H,1-2H3

InChI_3D 1S/C12H10O4/c1-5-3-4-7(13)9-8(5)12(16)11(15)6(2)10(9)14/h3-4,13,15H,1-2H3

AuxInfo 1/0/N:11,12,1,2,5,9,6,3,4,8,10,7,15,14,16,13/rA:26nCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;s4;s8;s7d9;s5;s9;d7;d8;s6;s10;s1;s2;s11;s11;s11;s12;s12;s12;s15;s16;/rC:0,1.0057,0;;1.7358,1.0057,0;1.7371,0,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;.8679,3.2635,0;4.9902,-.873,0;2.5985,2.5124,0;2.6037,-1.4989,0;.8676,-1.4978,0;4.3394,1.5081,0;-.4337,1.2544,0;-.4327,-.2506,0;.3679,3.2635,0;1.3679,3.2635,0;.8679,3.7635,0;5.2403,-.44,0;4.7402,-1.306,0;5.4232,-1.123,0;1.3005,-1.7479,0;4.3393,2.0081,0;

Duplicates ChEBI2823_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2823_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2823_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2823_t0.sdf

Formula	C₁₂H₁₀O₄
MW	218.21
InChIKey	BEBGSFZOQXPJCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	1.9116
PSA	74.6
MR	57.6108
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.0536
PM7_Total_Energy_ev	-2789.8361
PM7_Electronic_Energy_ev	-16470.32039
PM7_Dipole_Debye	2.52317
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	-2.043
PM7_COSMO_Area_square_ang	223.29
PM7_COSMO_Volue_cubic_ang	238.79
PM7_Electron_Affinity_ev	2.043
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-5.7925
PM7_Electronigativity_ev	5.7925
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	4.474337411654887
OPENEYE_Name	2,5-dihydroxy-3,8-dimethyl-naphthalene-1,4-dione
SMILES	c1cc(c2c(c1C)C(=O)C(=C(C2=O)C)O)O
Canonical_SMILES	CC1=C(O)C(=O)c2c(C1=O)c(O)ccc2C
InChI	1/C12H10O4/c1-5-3-4-7(13)9-8(5)12(16)11(15)6(2)10(9)14/h3-4,13,15H,1-2H3
InChI_3D	1S/C12H10O4/c1-5-3-4-7(13)9-8(5)12(16)11(15)6(2)10(9)14/h3-4,13,15H,1-2H3
AuxInfo	1/0/N:11,12,1,2,5,9,6,3,4,8,10,7,15,14,16,13/rA:26nCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;s4;s8;s7d9;s5;s9;d7;d8;s6;s10;s1;s2;s11;s11;s11;s12;s12;s12;s15;s16;/rC:0,1.0057,0;;1.7358,1.0057,0;1.7371,0,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;.8679,3.2635,0;4.9902,-.873,0;2.5985,2.5124,0;2.6037,-1.4989,0;.8676,-1.4978,0;4.3394,1.5081,0;-.4337,1.2544,0;-.4327,-.2506,0;.3679,3.2635,0;1.3679,3.2635,0;.8679,3.7635,0;5.2403,-.44,0;4.7402,-1.306,0;5.4232,-1.123,0;1.3005,-1.7479,0;4.3393,2.0081,0;
Duplicates	ChEBI2823_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2823_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2823_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2823_t0.sdf