CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194127_t0 (107447)

Formula C₂₈H₁₈O₁₁

MW 530.44

InChIKey GZIQKPWGGIPNAJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.08

logP 3.9071

PSA 202.03

MR 142.206

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.67815

PM7_Total_Energy_ev -6929.54851

PM7_Electronic_Energy_ev -62583.00593

PM7_Dipole_Debye 2.50997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.425

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 465.15

PM7_COSMO_Volue_cubic_ang 546.26

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.425

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 2.9517542878199117

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

SMILES c1c2c(c(cc(c2c3c4cc5c(c(c4c(cc3O)O)O)c(=O)cc(o5)CO)O)O)c(c6c1oc(cc6=O)C)O

Canonical_SMILES OCc1oc2cc3c(c(O)cc(c3c(c2c(=O)c1)O)O)c1c(O)cc(c2c1cc1oc(C)cc(=O)c1c2O)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/h2-7,29,32-37H,8H2,1H3

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/h2-7,29,32-37H,8H2,1H3

AuxInfo 1/0/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/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s5;s6;s5;s6s9;;;s1d11;s2d12;d3s7;d4s8;s3d9;s4d10;d7s11;d8s12;;;s11s21;s12s22;d21;d22;s25;s26;d23;d24;s13s25;s14s26;s15;s16;s17;s18;s19;s20;s28;s1;s2;s3;s4;s21;s22;s27;s27;s27;s28;s28;s33;s34;s35;s36;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;-1.3091,1.7557,0;-.4391,-6.5251,0;1.2992,-1.2594,0;-3.0474,-3.51,0;-3.0505,1.7527,0;1.3023,-6.5221,0;5.1971,-2.2585,0;

Duplicates ChEBI194127_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194127_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194127_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194127_t0.sdf

Formula	C₂₈H₁₈O₁₁
MW	530.44
InChIKey	GZIQKPWGGIPNAJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.08
logP	3.9071
PSA	202.03
MR	142.206
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.67815
PM7_Total_Energy_ev	-6929.54851
PM7_Electronic_Energy_ev	-62583.00593
PM7_Dipole_Debye	2.50997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.425
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	465.15
PM7_COSMO_Volue_cubic_ang	546.26
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.425
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	2.9517542878199117
OPENEYE_Name	5,6,8-trihydroxy-2-methyl-9-[5,6,8-trihydroxy-2-(hydroxymethyl)-4-oxo-benzo[g]chromen-9-yl]benzo[g]chromen-4-one
SMILES	c1c2c(c(cc(c2c3c4cc5c(c(c4c(cc3O)O)O)c(=O)cc(o5)CO)O)O)c(c6c1oc(cc6=O)C)O
Canonical_SMILES	OCc1oc2cc3c(c(O)cc(c3c(c2c(=O)c1)O)O)c1c(O)cc(c2c1cc1oc(C)cc(=O)c1c2O)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/h2-7,29,32-37H,8H2,1H3
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/h2-7,29,32-37H,8H2,1H3
AuxInfo	1/0/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/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s5;s6;s5;s6s9;;;s1d11;s2d12;d3s7;d4s8;s3d9;s4d10;d7s11;d8s12;;;s11s21;s12s22;d21;d22;s25;s26;d23;d24;s13s25;s14s26;s15;s16;s17;s18;s19;s20;s28;s1;s2;s3;s4;s21;s22;s27;s27;s27;s28;s28;s33;s34;s35;s36;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;-1.3091,1.7557,0;-.4391,-6.5251,0;1.2992,-1.2594,0;-3.0474,-3.51,0;-3.0505,1.7527,0;1.3023,-6.5221,0;5.1971,-2.2585,0;
Duplicates	ChEBI194127_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194127_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194127_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194127_t0.sdf