CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48480 (14008)

Formula C₃₂H₂₄O₁₂

MW 600.53

InChIKey GGEDVBUCHDZLTH-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.66

logP 4.7233

PSA 190.03

MR 158.729

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.52781

PM7_Total_Energy_ev -7795.99869

PM7_Electronic_Energy_ev -73761.33839

PM7_Dipole_Debye 2.26198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.325

PM7_LUMO_Energy_ev -1.833

PM7_COSMO_Area_square_ang 536.21

PM7_COSMO_Volue_cubic_ang 647.04

PM7_Electron_Affinity_ev 1.833

PM7_Ionization_Energy_ev 8.325

PM7_Energy_Gap_ev 6.492

PM7_Global_Hardness_ev 3.246

PM7_Global_Softness_ev 0.3080714725816389

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -0.8115

PM7_Electrophilicity_ev 3.973542975970425

OPENEYE_Name 2-[12-hydroxy-9-[(~{Z})-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-methoxycarbonyl-1-oxo-naphtho[3,2-g]isochromen-8-yl]acetic acid

SMILES c1ccc(c(c1)C(=CC(=O)c2c(cc3cc4cc5c(c(c4c(c3c2OC)OC)O)c(=O)oc(c5)C(=O)OC)CC(=O)O)O)O

Canonical_SMILES COC(=O)c1oc(=O)c2c(c1)cc1c(c2O)c(OC)c2c(c1)cc(c(c2OC)C(=O)/C=C(/c1ccccc1O)O)CC(=O)O

InChI 1/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/f/h36H

InChI_3D 1S/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-

AuxInfo 1/1/N:30,29,31,1,2,3,4,5,6,7,21,32,24,8,9,12,16,14,17,25,26,23,28,15,10,13,11,19,20,18,27,22,38,40,34,36,41,39,35,33,43,42,44,37/E:(36,37)/F:30,29,31,1,2,3,4,5,6,7,21,32,24,8,9,12,16,14,17,25,26,23,28,15,10,13,11,19,20,18,27,22,38,40,34,41,36,39,35,33,43,42,44,37/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;s5d7;s8;s9;d6;s12;d3;;s7d15;d4s14;d10s11;s10d13;d11s15;s12;s13;d21;;s14w24;s15s24;s23;;;;;s16s28;d22;d26;d27;d28;s22s23;s17;s19;s25;s28;s18s29;s20s30;s27s31;s1;s2;s3;s4;s5;s6;s7;s21;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s38;s39;s40;s41;/rC:-.8536,-5.5069,0;-1.716,-6.0132,0;-.8551,-4.5068,0;-2.5887,-5.5144,0;2.6012,.5067,0;4.3415,.5093,0;.8679,.5078,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0058,0;1.7371,-1.0056,0;5.2154,.0028,0;5.2104,-1.0056,0;-1.7278,-4.0081,0;0,-1.0056,0;;-2.599,-4.5093,0;2.6038,-1.5045,0;4.3422,-1.5068,0;.8679,-1.5034,0;6.0865,.5055,0;6.0765,-1.5113,0;6.958,-.0058,0;-.8639,-2.5068,0;-1.7292,-3.0081,0;-.8653,-1.5068,0;7.827,.4891,0;-1.7349,.995,0;3.4678,-3.7553,0;1.7334,-3.0037,0;8.7019,1.9839,0;-.8675,.4975,0;6.0702,-2.5113,0;-1.732,-1.0081,0;8.69,-.016,0;-1.7378,1.995,0;6.9531,-1.0142,0;-3.4672,-4.0131,0;4.3423,-2.5068,0;-2.5959,-2.5093,0;-2.5995,.4925,0;2.6022,-3.2545,0;.8676,-2.5034,0;7.8329,1.489,0;-.4195,-5.755,0;-1.7131,-6.5132,0;-.4228,-4.2556,0;-3.0199,-5.7676,0;2.5999,1.0067,0;4.3406,1.0093,0;.8679,1.0078,0;6.0883,1.0055,0;-.4305,-2.7562,0;3.7182,-3.3225,0;3.2174,-4.1881,0;3.9006,-4.0057,0;1.9836,-2.5707,0;1.4833,-3.4366,0;2.1664,-3.2538,0;8.4544,2.4184,0;9.1363,2.2313,0;8.9493,1.5494,0;-1.1162,.0638,0;-.6187,.9312,0;-3.8992,-4.265,0;4.7754,-2.7567,0;-3.0286,-2.7599,0;-3.0332,.7412,0;

Duplicates ChEBI48480

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48480.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48480.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48480.sdf

Formula	C₃₂H₂₄O₁₂
MW	600.53
InChIKey	GGEDVBUCHDZLTH-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.66
logP	4.7233
PSA	190.03
MR	158.729
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.52781
PM7_Total_Energy_ev	-7795.99869
PM7_Electronic_Energy_ev	-73761.33839
PM7_Dipole_Debye	2.26198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.325
PM7_LUMO_Energy_ev	-1.833
PM7_COSMO_Area_square_ang	536.21
PM7_COSMO_Volue_cubic_ang	647.04
PM7_Electron_Affinity_ev	1.833
PM7_Ionization_Energy_ev	8.325
PM7_Energy_Gap_ev	6.492
PM7_Global_Hardness_ev	3.246
PM7_Global_Softness_ev	0.3080714725816389
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-0.8115
PM7_Electrophilicity_ev	3.973542975970425
OPENEYE_Name	2-[12-hydroxy-9-[(~{Z})-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-methoxycarbonyl-1-oxo-naphtho[3,2-g]isochromen-8-yl]acetic acid
SMILES	c1ccc(c(c1)C(=CC(=O)c2c(cc3cc4cc5c(c(c4c(c3c2OC)OC)O)c(=O)oc(c5)C(=O)OC)CC(=O)O)O)O
Canonical_SMILES	COC(=O)c1oc(=O)c2c(c1)cc1c(c2O)c(OC)c2c(c1)cc(c(c2OC)C(=O)/C=C(/c1ccccc1O)O)CC(=O)O
InChI	1/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/f/h36H
InChI_3D	1S/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-
AuxInfo	1/1/N:30,29,31,1,2,3,4,5,6,7,21,32,24,8,9,12,16,14,17,25,26,23,28,15,10,13,11,19,20,18,27,22,38,40,34,36,41,39,35,33,43,42,44,37/E:(36,37)/F:30,29,31,1,2,3,4,5,6,7,21,32,24,8,9,12,16,14,17,25,26,23,28,15,10,13,11,19,20,18,27,22,38,40,34,41,36,39,35,33,43,42,44,37/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;s5d7;s8;s9;d6;s12;d3;;s7d15;d4s14;d10s11;s10d13;d11s15;s12;s13;d21;;s14w24;s15s24;s23;;;;;s16s28;d22;d26;d27;d28;s22s23;s17;s19;s25;s28;s18s29;s20s30;s27s31;s1;s2;s3;s4;s5;s6;s7;s21;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s38;s39;s40;s41;/rC:-.8536,-5.5069,0;-1.716,-6.0132,0;-.8551,-4.5068,0;-2.5887,-5.5144,0;2.6012,.5067,0;4.3415,.5093,0;.8679,.5078,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0058,0;1.7371,-1.0056,0;5.2154,.0028,0;5.2104,-1.0056,0;-1.7278,-4.0081,0;0,-1.0056,0;;-2.599,-4.5093,0;2.6038,-1.5045,0;4.3422,-1.5068,0;.8679,-1.5034,0;6.0865,.5055,0;6.0765,-1.5113,0;6.958,-.0058,0;-.8639,-2.5068,0;-1.7292,-3.0081,0;-.8653,-1.5068,0;7.827,.4891,0;-1.7349,.995,0;3.4678,-3.7553,0;1.7334,-3.0037,0;8.7019,1.9839,0;-.8675,.4975,0;6.0702,-2.5113,0;-1.732,-1.0081,0;8.69,-.016,0;-1.7378,1.995,0;6.9531,-1.0142,0;-3.4672,-4.0131,0;4.3423,-2.5068,0;-2.5959,-2.5093,0;-2.5995,.4925,0;2.6022,-3.2545,0;.8676,-2.5034,0;7.8329,1.489,0;-.4195,-5.755,0;-1.7131,-6.5132,0;-.4228,-4.2556,0;-3.0199,-5.7676,0;2.5999,1.0067,0;4.3406,1.0093,0;.8679,1.0078,0;6.0883,1.0055,0;-.4305,-2.7562,0;3.7182,-3.3225,0;3.2174,-4.1881,0;3.9006,-4.0057,0;1.9836,-2.5707,0;1.4833,-3.4366,0;2.1664,-3.2538,0;8.4544,2.4184,0;9.1363,2.2313,0;8.9493,1.5494,0;-1.1162,.0638,0;-.6187,.9312,0;-3.8992,-4.265,0;4.7754,-2.7567,0;-3.0286,-2.7599,0;-3.0332,.7412,0;
Duplicates	ChEBI48480
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48480.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48480.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48480.sdf