CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194127_t1 (107448)

Formula C₂₈H₁₆O₁₁

MW 528.43

InChIKey ZPDYKNYANXNDIE-JEFOVVBBNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 57

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.49

logP 3.9071

PSA 202.03

MR 142.206

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.56123

PM7_Total_Energy_ev -6900.6354

PM7_Electronic_Energy_ev -61191.55771

PM7_Dipole_Debye 18.49007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.088

PM7_LUMO_Energy_ev 3.322

PM7_COSMO_Area_square_ang 461.15

PM7_COSMO_Volue_cubic_ang 545.91

PM7_Electron_Affinity_ev -3.322

PM7_Ionization_Energy_ev 2.088

PM7_Energy_Gap_ev 5.41

PM7_Global_Hardness_ev 2.705

PM7_Global_Softness_ev 0.36968576709796674

PM7_Chemical_Potential_ev 0.617

PM7_Electronigativity_ev -0.617

PM7_Back_Donation_Energy_ev -0.67625

PM7_Electrophilicity_ev 0.07036765249537892

OPENEYE_Name 9-[4,5-dihydroxy-2-(hydroxymethyl)-6-oxido-8-oxo-benzo[g]chromen-9-yl]-4,5-dihydroxy-2-methyl-8-oxo-benzo[g]chromen-6-olate

SMILES c1c2c(c(cc(=O)c2c3c4cc5c(c(c4c(cc3=O)[O-])O)c(cc(o5)CO)O)[O-])c(c6c1oc(cc6O)C)O

Canonical_SMILES OCc1cc(O)c2c(o1)cc1c(c2O)c(O)cc(=O)c1c1c(=O)cc(c2c1cc1oc(C)cc(c1c2O)O)O

InChI 1/C28H18O11/c1-9-2-13(30)25-19(38-9)4-11-21(15(32)6-17(34)23(11)27(25)36)22-12-5-20-26(14(31)3-10(8-29)39-20)28(37)24(12)18(35)7-16(22)33/h2-7,29-31,34-37H,8H2,1H3/p-2/fC28H16O11/h34-35h/q-2

InChI_3D 1S/C28H18O11/c1-9-2-13(30)25-19(38-9)4-11-21(15(32)6-17(34)23(11)27(25)36)22-12-5-20-26(14(31)3-10(8-29)39-20)28(37)24(12)18(35)7-16(22)33/h2-7,29-31,34-37H,8H2,1H3

AuxInfo 1/1/N:27,21,22,1,2,3,4,28,25,26,5,6,23,24,17,18,15,16,13,14,9,10,7,8,11,12,19,20,39,29,30,35,36,33,34,37,38,31,32/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOO-O-OOOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;d5;d6s9;;;d1s11;d2s12;d3s7;d4s8;s3s9;s4s10;d7s11;d8s12;;;d11s21;d12s22;d21;d22;s25;s26;s23;s24;s13s25;s14s26;s15;s16;d17;d18;s19;s20;s28;s1;s2;s3;s4;s21;s22;s27;s27;s27;s28;s28;s29;s30;s37;s38;s39;/rC:-2.6116,-1.5073,0;.8634,-3.2621,0;;-1.7482,-4.7694,0;-1.7416,-1.0087,0;-.0066,-3.7607,0;-1.7419,-.0006,0;-.0063,-4.7688,0;-.8732,-1.5097,0;-.875,-3.2597,0;-3.4796,-.0028,0;1.7314,-4.7666,0;-3.4783,-1.0084,0;1.7301,-3.761,0;-.8739,.5065,0;-.8743,-5.2759,0;.0004,-1.0081,0;-1.7486,-3.7613,0;-2.6142,.5039,0;.866,-5.2733,0;-5.2154,-.0028,0;3.4672,-4.7666,0;-4.3475,.505,0;2.5993,-5.2744,0;-5.2154,-1.0084,0;3.4672,-3.761,0;-6.0807,-1.5096,0;4.3325,-3.2598,0;-4.3475,1.505,0;2.5993,-6.2744,0;-4.3475,-1.5062,0;2.5993,-3.2632,0;-.8756,1.5065,0;-.8726,-6.2759,0;.8659,-1.509,0;-2.6141,-3.2604,0;-2.6169,1.5039,0;.8687,-6.2733,0;5.1978,-2.7585,0;-2.6121,-2.0073,0;.8639,-2.7621,0;.4332,.2497,0;-2.1814,-5.0191,0;-5.6491,.2459,0;3.9009,-5.0153,0;-5.8301,-1.9423,0;-6.3313,-1.077,0;-6.5134,-1.7602,0;4.0819,-2.8271,0;4.5831,-3.6924,0;-4.7805,1.755,0;3.0323,-6.5244,0;-3.0505,1.7527,0;1.3023,-6.5221,0;5.1971,-2.2585,0;

Duplicates ChEBI194127_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194127_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194127_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194127_t1.sdf

Formula	C₂₈H₁₆O₁₁
MW	528.43
InChIKey	ZPDYKNYANXNDIE-JEFOVVBBNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	57
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.49
logP	3.9071
PSA	202.03
MR	142.206
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.56123
PM7_Total_Energy_ev	-6900.6354
PM7_Electronic_Energy_ev	-61191.55771
PM7_Dipole_Debye	18.49007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.088
PM7_LUMO_Energy_ev	3.322
PM7_COSMO_Area_square_ang	461.15
PM7_COSMO_Volue_cubic_ang	545.91
PM7_Electron_Affinity_ev	-3.322
PM7_Ionization_Energy_ev	2.088
PM7_Energy_Gap_ev	5.41
PM7_Global_Hardness_ev	2.705
PM7_Global_Softness_ev	0.36968576709796674
PM7_Chemical_Potential_ev	0.617
PM7_Electronigativity_ev	-0.617
PM7_Back_Donation_Energy_ev	-0.67625
PM7_Electrophilicity_ev	0.07036765249537892
OPENEYE_Name	9-[4,5-dihydroxy-2-(hydroxymethyl)-6-oxido-8-oxo-benzo[g]chromen-9-yl]-4,5-dihydroxy-2-methyl-8-oxo-benzo[g]chromen-6-olate
SMILES	c1c2c(c(cc(=O)c2c3c4cc5c(c(c4c(cc3=O)[O-])O)c(cc(o5)CO)O)[O-])c(c6c1oc(cc6O)C)O
Canonical_SMILES	OCc1cc(O)c2c(o1)cc1c(c2O)c(O)cc(=O)c1c1c(=O)cc(c2c1cc1oc(C)cc(c1c2O)O)O
InChI	1/C28H18O11/c1-9-2-13(30)25-19(38-9)4-11-21(15(32)6-17(34)23(11)27(25)36)22-12-5-20-26(14(31)3-10(8-29)39-20)28(37)24(12)18(35)7-16(22)33/h2-7,29-31,34-37H,8H2,1H3/p-2/fC28H16O11/h34-35h/q-2
InChI_3D	1S/C28H18O11/c1-9-2-13(30)25-19(38-9)4-11-21(15(32)6-17(34)23(11)27(25)36)22-12-5-20-26(14(31)3-10(8-29)39-20)28(37)24(12)18(35)7-16(22)33/h2-7,29-31,34-37H,8H2,1H3
AuxInfo	1/1/N:27,21,22,1,2,3,4,28,25,26,5,6,23,24,17,18,15,16,13,14,9,10,7,8,11,12,19,20,39,29,30,35,36,33,34,37,38,31,32/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOO-O-OOOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;d5;d6s9;;;d1s11;d2s12;d3s7;d4s8;s3s9;s4s10;d7s11;d8s12;;;d11s21;d12s22;d21;d22;s25;s26;s23;s24;s13s25;s14s26;s15;s16;d17;d18;s19;s20;s28;s1;s2;s3;s4;s21;s22;s27;s27;s27;s28;s28;s29;s30;s37;s38;s39;/rC:-2.6116,-1.5073,0;.8634,-3.2621,0;;-1.7482,-4.7694,0;-1.7416,-1.0087,0;-.0066,-3.7607,0;-1.7419,-.0006,0;-.0063,-4.7688,0;-.8732,-1.5097,0;-.875,-3.2597,0;-3.4796,-.0028,0;1.7314,-4.7666,0;-3.4783,-1.0084,0;1.7301,-3.761,0;-.8739,.5065,0;-.8743,-5.2759,0;.0004,-1.0081,0;-1.7486,-3.7613,0;-2.6142,.5039,0;.866,-5.2733,0;-5.2154,-.0028,0;3.4672,-4.7666,0;-4.3475,.505,0;2.5993,-5.2744,0;-5.2154,-1.0084,0;3.4672,-3.761,0;-6.0807,-1.5096,0;4.3325,-3.2598,0;-4.3475,1.505,0;2.5993,-6.2744,0;-4.3475,-1.5062,0;2.5993,-3.2632,0;-.8756,1.5065,0;-.8726,-6.2759,0;.8659,-1.509,0;-2.6141,-3.2604,0;-2.6169,1.5039,0;.8687,-6.2733,0;5.1978,-2.7585,0;-2.6121,-2.0073,0;.8639,-2.7621,0;.4332,.2497,0;-2.1814,-5.0191,0;-5.6491,.2459,0;3.9009,-5.0153,0;-5.8301,-1.9423,0;-6.3313,-1.077,0;-6.5134,-1.7602,0;4.0819,-2.8271,0;4.5831,-3.6924,0;-4.7805,1.755,0;3.0323,-6.5244,0;-3.0505,1.7527,0;1.3023,-6.5221,0;5.1971,-2.2585,0;
Duplicates	ChEBI194127_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194127_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194127_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194127_t1.sdf