CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4633 (1848)

Formula C₂₂H₁₄O₆

MW 374.35

InChIKey WRFTYMHHWSAKSK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.1124

PSA 108.74

MR 101.301

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.27223

PM7_Total_Energy_ev -4662.00084

PM7_Electronic_Energy_ev -35523.06262

PM7_Dipole_Debye 2.14669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev -2.159

PM7_COSMO_Area_square_ang 355.15

PM7_COSMO_Volue_cubic_ang 406.16

PM7_Electron_Affinity_ev 2.159

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -5.921

PM7_Electronigativity_ev 5.921

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 4.659521664008506

OPENEYE_Name 5-hydroxy-2-(1-hydroxy-3-methyl-5,8-dioxo-2-naphthyl)-7-methyl-naphthalene-1,4-dione

SMILES c1c2c(c(cc1C)O)C(=O)C=C(C2=O)c3c(cc4c(c3O)C(=O)C=CC4=O)C

Canonical_SMILES Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O

InChI 1/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3

InChI_3D 1S/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3

AuxInfo 1/0/N:21,22,13,14,1,3,2,15,9,10,5,4,16,17,19,11,20,8,6,7,18,12,23,25,27,26,24,28/rA:42nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1;d2;s4;s5;;s1d3;s2d8;s3d6;d7s8;;d13;;s8d15;s5s13;s4s16;s7s14;s6s15;s9;s10;d17;d18;d19;d20;s11;s12;s1;s2;s3;s13;s14;s15;s21;s21;s21;s22;s22;s22;s27;s28;/rC:.8679,1.5135,0;5.8519,3.3895,0;;1.7358,1.0057,0;6.7227,2.8945,0;1.7371,0,0;6.7246,1.8888,0;4.9888,1.8833,0;0,1.0057,0;4.9856,2.889,0;.8679,-.4978,0;5.8583,1.3783,0;8.4604,2.8978,0;8.4623,1.8921,0;3.4748,.0022,0;3.4735,1.0079,0;7.5878,3.3961,0;2.6012,1.5124,0;7.5916,1.3848,0;2.6038,-.4989,0;-.8675,1.5032,0;4.1187,3.3875,0;7.5846,4.3961,0;2.5985,2.5124,0;7.5921,.3848,0;2.6037,-1.4989,0;.8676,-1.4978,0;5.8615,.3783,0;.8679,2.0135,0;5.8502,3.8895,0;-.4327,-.2506,0;8.8926,3.1492,0;8.896,1.6433,0;3.9078,-.2479,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;4.368,3.8209,0;3.8695,2.954,0;3.6853,3.6367,0;1.3005,-1.7479,0;6.2953,.1296,0;

Duplicates ChEBI4633

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4633.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4633.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4633.sdf

Formula	C₂₂H₁₄O₆
MW	374.35
InChIKey	WRFTYMHHWSAKSK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.1124
PSA	108.74
MR	101.301
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.27223
PM7_Total_Energy_ev	-4662.00084
PM7_Electronic_Energy_ev	-35523.06262
PM7_Dipole_Debye	2.14669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	-2.159
PM7_COSMO_Area_square_ang	355.15
PM7_COSMO_Volue_cubic_ang	406.16
PM7_Electron_Affinity_ev	2.159
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-5.921
PM7_Electronigativity_ev	5.921
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	4.659521664008506
OPENEYE_Name	5-hydroxy-2-(1-hydroxy-3-methyl-5,8-dioxo-2-naphthyl)-7-methyl-naphthalene-1,4-dione
SMILES	c1c2c(c(cc1C)O)C(=O)C=C(C2=O)c3c(cc4c(c3O)C(=O)C=CC4=O)C
Canonical_SMILES	Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O
InChI	1/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3
InChI_3D	1S/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3
AuxInfo	1/0/N:21,22,13,14,1,3,2,15,9,10,5,4,16,17,19,11,20,8,6,7,18,12,23,25,27,26,24,28/rA:42nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1;d2;s4;s5;;s1d3;s2d8;s3d6;d7s8;;d13;;s8d15;s5s13;s4s16;s7s14;s6s15;s9;s10;d17;d18;d19;d20;s11;s12;s1;s2;s3;s13;s14;s15;s21;s21;s21;s22;s22;s22;s27;s28;/rC:.8679,1.5135,0;5.8519,3.3895,0;;1.7358,1.0057,0;6.7227,2.8945,0;1.7371,0,0;6.7246,1.8888,0;4.9888,1.8833,0;0,1.0057,0;4.9856,2.889,0;.8679,-.4978,0;5.8583,1.3783,0;8.4604,2.8978,0;8.4623,1.8921,0;3.4748,.0022,0;3.4735,1.0079,0;7.5878,3.3961,0;2.6012,1.5124,0;7.5916,1.3848,0;2.6038,-.4989,0;-.8675,1.5032,0;4.1187,3.3875,0;7.5846,4.3961,0;2.5985,2.5124,0;7.5921,.3848,0;2.6037,-1.4989,0;.8676,-1.4978,0;5.8615,.3783,0;.8679,2.0135,0;5.8502,3.8895,0;-.4327,-.2506,0;8.8926,3.1492,0;8.896,1.6433,0;3.9078,-.2479,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;4.368,3.8209,0;3.8695,2.954,0;3.6853,3.6367,0;1.3005,-1.7479,0;6.2953,.1296,0;
Duplicates	ChEBI4633
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4633.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4633.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4633.sdf