CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2578 (679)

Formula C₁₆H₁₆O₅

MW 288.3

InChIKey NEZONWMXZKDMKF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 2.1204

PSA 94.83

MR 77.8188

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.60867

PM7_Total_Energy_ev -3657.11315

PM7_Electronic_Energy_ev -24853.00292

PM7_Dipole_Debye 2.30792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev -2.275

PM7_COSMO_Area_square_ang 302.25

PM7_COSMO_Volue_cubic_ang 331.42

PM7_Electron_Affinity_ev 2.275

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 7.03

PM7_Global_Hardness_ev 3.515

PM7_Global_Softness_ev 0.2844950213371266

PM7_Chemical_Potential_ev -5.79

PM7_Electronigativity_ev 5.79

PM7_Back_Donation_Energy_ev -0.87875

PM7_Electrophilicity_ev 4.768719772403983

OPENEYE_Name 5,8-dihydroxy-2-[(1~{S})-1-hydroxy-4-methyl-pent-3-enyl]naphthalene-1,4-dione

SMILES c1cc(c2c(c1O)C(=O)C=C(C2=O)C(CC=C(C)C)O)O

Canonical_SMILES CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C

InChI 1/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3

InChI_3D 1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1

AuxInfo 1/0/N:13,14,11,15,1,2,7,12,10,16,5,6,8,3,4,9,21,19,20,17,18/E:(1,2)/rA:37cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3s7;s4;d7s9;;d11;s12;s12;s11;s10s15;d8;d9;s5;s6;s16;s1;s2;s7;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s19;s20;s21;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;6.0712,2.5086,0;6.0709,3.5086,0;5.2047,4.0084,0;6.9368,4.0088,0;5.2053,2.0084,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8676,-1.4978,0;.8679,2.5135,0;3.8392,2.374,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;6.5043,2.2587,0;4.9549,3.5753,0;5.4546,4.4414,0;4.7717,4.2582,0;6.6867,4.4418,0;7.1869,3.5759,0;7.3697,4.2589,0;4.9552,2.4413,0;5.4554,1.5754,0;4.5895,1.0752,0;1.3005,-1.7479,0;.4349,2.7635,0;4.089,2.8071,0;

Duplicates ChEBI2578;ChEBI81068;ChEBI174748_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2578.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2578.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2578.sdf

Formula	C₁₆H₁₆O₅
MW	288.3
InChIKey	NEZONWMXZKDMKF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	2.1204
PSA	94.83
MR	77.8188
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.60867
PM7_Total_Energy_ev	-3657.11315
PM7_Electronic_Energy_ev	-24853.00292
PM7_Dipole_Debye	2.30792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	-2.275
PM7_COSMO_Area_square_ang	302.25
PM7_COSMO_Volue_cubic_ang	331.42
PM7_Electron_Affinity_ev	2.275
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	7.03
PM7_Global_Hardness_ev	3.515
PM7_Global_Softness_ev	0.2844950213371266
PM7_Chemical_Potential_ev	-5.79
PM7_Electronigativity_ev	5.79
PM7_Back_Donation_Energy_ev	-0.87875
PM7_Electrophilicity_ev	4.768719772403983
OPENEYE_Name	5,8-dihydroxy-2-[(1~{S})-1-hydroxy-4-methyl-pent-3-enyl]naphthalene-1,4-dione
SMILES	c1cc(c2c(c1O)C(=O)C=C(C2=O)C(CC=C(C)C)O)O
Canonical_SMILES	CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C
InChI	1/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3
InChI_3D	1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1
AuxInfo	1/0/N:13,14,11,15,1,2,7,12,10,16,5,6,8,3,4,9,21,19,20,17,18/E:(1,2)/rA:37cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3s7;s4;d7s9;;d11;s12;s12;s11;s10s15;d8;d9;s5;s6;s16;s1;s2;s7;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s19;s20;s21;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;6.0712,2.5086,0;6.0709,3.5086,0;5.2047,4.0084,0;6.9368,4.0088,0;5.2053,2.0084,0;4.3394,1.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8676,-1.4978,0;.8679,2.5135,0;3.8392,2.374,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;6.5043,2.2587,0;4.9549,3.5753,0;5.4546,4.4414,0;4.7717,4.2582,0;6.6867,4.4418,0;7.1869,3.5759,0;7.3697,4.2589,0;4.9552,2.4413,0;5.4554,1.5754,0;4.5895,1.0752,0;1.3005,-1.7479,0;.4349,2.7635,0;4.089,2.8071,0;
Duplicates	ChEBI2578;ChEBI81068;ChEBI174748_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2578.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2578.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2578.sdf