CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6002 (2620)

Formula C₂₂H₁₄O₆

MW 374.35

InChIKey OEEOHKZVBKYMBA-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 2.6

logP 3.252

PSA 108.74

MR 101.458

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.69785

PM7_Total_Energy_ev -4661.84404

PM7_Electronic_Energy_ev -36771.11209

PM7_Dipole_Debye 1.78668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.583

PM7_LUMO_Energy_ev -2.024

PM7_COSMO_Area_square_ang 339.91

PM7_COSMO_Volue_cubic_ang 408.42

PM7_Electron_Affinity_ev 2.024

PM7_Ionization_Energy_ev 9.583

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -5.8035

PM7_Electronigativity_ev 5.8035

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 4.455696818362218

OPENEYE_Name 5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxo-1-naphthyl)-7-methyl-naphthalene-1,4-dione

SMILES c1c2c(c(c(c1C)c3c4c(c(cc3C)O)C(=O)C=CC4=O)O)C(=O)C=CC2=O

Canonical_SMILES O=C1C=CC(=O)c2c1cc(C)c(c2O)c1c(C)cc(c2c1C(=O)C=CC2=O)O

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

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

AuxInfo 1/0/N:21,22,13,15,16,14,1,2,9,10,5,17,19,20,18,11,3,4,7,8,6,12,23,25,26,24,27,28/rA:42nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;s3;d1;d3;s5;s6;s1d4;d2s3;s2d8;s4d7;;;d13;d14;s5s13;s6s14;s7s15;s8s16;s9;s10;d17;d18;d19;d20;s11;s12;s1;s2;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s27;s28;/rC:.8679,-.4978,0;-3.2541,1.8709,0;-1.5181,1.8763,0;0,1.0057,0;1.7371,0,0;-1.5178,2.878,0;1.7358,1.0057,0;-2.391,3.3769,0;;-2.3815,1.3708,0;-3.2631,2.8764,0;.8679,1.5135,0;3.4748,.0022,0;-.6557,4.3867,0;3.4735,1.0079,0;-1.5289,4.8857,0;2.6038,-.4989,0;-.654,3.3819,0;2.6012,1.5124,0;-2.4004,4.3797,0;-.8653,-.5012,0;-2.3769,.3708,0;2.6037,-1.4989,0;.2136,2.8846,0;2.5985,2.5124,0;-3.2693,4.8746,0;-4.1308,3.3736,0;.8679,2.5135,0;.8677,-.9978,0;-3.6856,1.6182,0;3.9078,-.2479,0;-.2235,4.6381,0;3.9064,1.258,0;-1.5307,5.3857,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.8769,.3731,0;-2.8769,.3685,0;-2.3746,-.1292,0;-4.563,3.1222,0;1.3009,2.7635,0;

Duplicates ChEBI6002

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6002.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6002.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6002.sdf

Formula	C₂₂H₁₄O₆
MW	374.35
InChIKey	OEEOHKZVBKYMBA-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	2.6
logP	3.252
PSA	108.74
MR	101.458
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.69785
PM7_Total_Energy_ev	-4661.84404
PM7_Electronic_Energy_ev	-36771.11209
PM7_Dipole_Debye	1.78668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.583
PM7_LUMO_Energy_ev	-2.024
PM7_COSMO_Area_square_ang	339.91
PM7_COSMO_Volue_cubic_ang	408.42
PM7_Electron_Affinity_ev	2.024
PM7_Ionization_Energy_ev	9.583
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-5.8035
PM7_Electronigativity_ev	5.8035
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	4.455696818362218
OPENEYE_Name	5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxo-1-naphthyl)-7-methyl-naphthalene-1,4-dione
SMILES	c1c2c(c(c(c1C)c3c4c(c(cc3C)O)C(=O)C=CC4=O)O)C(=O)C=CC2=O
Canonical_SMILES	O=C1C=CC(=O)c2c1cc(C)c(c2O)c1c(C)cc(c2c1C(=O)C=CC2=O)O
InChI	1/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3
InChI_3D	1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3
AuxInfo	1/0/N:21,22,13,15,16,14,1,2,9,10,5,17,19,20,18,11,3,4,7,8,6,12,23,25,26,24,27,28/rA:42nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;s3;d1;d3;s5;s6;s1d4;d2s3;s2d8;s4d7;;;d13;d14;s5s13;s6s14;s7s15;s8s16;s9;s10;d17;d18;d19;d20;s11;s12;s1;s2;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s27;s28;/rC:.8679,-.4978,0;-3.2541,1.8709,0;-1.5181,1.8763,0;0,1.0057,0;1.7371,0,0;-1.5178,2.878,0;1.7358,1.0057,0;-2.391,3.3769,0;;-2.3815,1.3708,0;-3.2631,2.8764,0;.8679,1.5135,0;3.4748,.0022,0;-.6557,4.3867,0;3.4735,1.0079,0;-1.5289,4.8857,0;2.6038,-.4989,0;-.654,3.3819,0;2.6012,1.5124,0;-2.4004,4.3797,0;-.8653,-.5012,0;-2.3769,.3708,0;2.6037,-1.4989,0;.2136,2.8846,0;2.5985,2.5124,0;-3.2693,4.8746,0;-4.1308,3.3736,0;.8679,2.5135,0;.8677,-.9978,0;-3.6856,1.6182,0;3.9078,-.2479,0;-.2235,4.6381,0;3.9064,1.258,0;-1.5307,5.3857,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.8769,.3731,0;-2.8769,.3685,0;-2.3746,-.1292,0;-4.563,3.1222,0;1.3009,2.7635,0;
Duplicates	ChEBI6002
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6002.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6002.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6002.sdf