CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192347 (105988)

Formula C₃₂H₂₄O₁₄

MW 632.53

InChIKey VRJOYEIUCUFMGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 14

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.47

logP 4.1264

PSA 206.08

MR 161.446

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -434.44873

PM7_Total_Energy_ev -8386.10148

PM7_Electronic_Energy_ev -82556.2923

PM7_Dipole_Debye 5.53882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -1.378

PM7_COSMO_Area_square_ang 556.96

PM7_COSMO_Volue_cubic_ang 676.19

PM7_Electron_Affinity_ev 1.378

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -5.294

PM7_Electronigativity_ev 5.294

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 3.578451991828396

OPENEYE_Name methyl 5,7-diacetyl-4-hydroxy-6-(8-hydroxy-7-methoxy-5-methoxycarbonyl-4-oxo-chromen-3-yl)-3-methoxy-9-oxo-xanthene-1-carboxylate

SMILES c1c2c(c(c(c1C(=O)C)c3coc4c(c3=O)c(cc(c4O)OC)C(=O)OC)C(=O)C)oc5c(c2=O)c(cc(c5O)OC)C(=O)OC

Canonical_SMILES COC(=O)c1cc(OC)c(c2c1c(=O)c(co2)c1c(cc2c(c1C(=O)C)oc1c(c2=O)c(cc(c1O)OC)C(=O)OC)C(=O)C)O

InChI 1/C32H24O14/c1-11(33)13-7-16-24(35)23-15(32(40)44-6)9-19(42-4)27(38)30(23)46-28(16)20(12(2)34)21(13)17-10-45-29-22(25(17)36)14(31(39)43-5)8-18(41-3)26(29)37/h7-10,37-38H,1-6H3

InChI_3D 1S/C32H24O14/c1-11(33)13-7-16-24(35)23-15(32(40)44-6)9-19(42-4)27(38)30(23)46-28(16)20(12(2)34)21(13)17-10-45-29-22(25(17)36)14(31(39)43-5)8-18(41-3)26(29)37/h7-10,37-38H,1-6H3

AuxInfo 1/0/N:27,28,30,29,32,31,1,3,2,19,23,24,8,10,9,4,21,16,15,11,5,7,6,20,22,18,17,12,14,13,26,25,35,36,33,34,42,41,38,37,44,43,46,45,40,39/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;;s1d5;d2s6;d3s7;s5;s4d11;d6;d7;s2;s3;s13d15;s14d16;;s4s6;s5d19;s7s21;s8;s11;s9;s10;s23;s24;;;;;d20;d22;d23;d24;d25;d26;s12s13;s14s19;s17;s18;s15s29;s16s30;s25s31;s26s32;s1;s2;s3;s19;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s41;s42;/rC:4.3415,.5094,0;;10.2065,-1.8798,0;3.4735,.0022,0;5.2158,-1.0053,0;1.7358,0,0;8.4705,-1.8814,0;5.2154,.0028,0;.8679,.5079,0;9.3377,-1.3834,0;4.3422,-1.5068,0;3.4738,-1.0059,0;1.7371,-1.0057,0;8.4708,-2.8883,0;0,-1.0057,0;10.2082,-2.8855,0;.8679,-1.5033,0;9.341,-3.395,0;6.7308,-2.8889,0;2.6012,.5067,0;6.7304,-1.8819,0;7.6031,-1.3808,0;6.0818,.5022,0;4.3412,-2.5068,0;.8679,1.5079,0;9.3366,-.3834,0;6.0824,1.5022,0;3.4746,-3.0059,0;-.8638,-2.507,0;11.0811,-4.3815,0;.0019,3.0079,0;10.201,1.1176,0;2.5985,1.5067,0;7.6042,-.3808,0;6.9475,.0016,0;5.2067,-3.0077,0;1.7339,2.0079,0;8.47,.1156,0;2.6038,-1.5046,0;7.6038,-3.3949,0;.8676,-2.5033,0;9.343,-4.395,0;-.8653,-1.507,0;11.0765,-3.3815,0;.0019,2.0079,0;10.2021,.1176,0;4.3406,1.0094,0;-.4337,.2487,0;10.6388,-1.6284,0;6.2976,-3.1386,0;5.5824,1.5025,0;6.5824,1.5019,0;6.0828,2.0022,0;3.7242,-3.4392,0;3.2251,-2.5726,0;3.0414,-3.2555,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;10.5812,-4.3838,0;11.5811,-4.3791,0;11.0835,-4.8814,0;-.4981,3.0079,0;.0019,3.5079,0;.5019,3.0079,0;10.701,1.1181,0;9.701,1.117,0;10.2004,1.6176,0;1.3005,-2.7534,0;8.9105,-4.6459,0;

Duplicates ChEBI192347

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192347.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192347.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192347.sdf

Formula	C₃₂H₂₄O₁₄
MW	632.53
InChIKey	VRJOYEIUCUFMGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	14
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.47
logP	4.1264
PSA	206.08
MR	161.446
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-434.44873
PM7_Total_Energy_ev	-8386.10148
PM7_Electronic_Energy_ev	-82556.2923
PM7_Dipole_Debye	5.53882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-1.378
PM7_COSMO_Area_square_ang	556.96
PM7_COSMO_Volue_cubic_ang	676.19
PM7_Electron_Affinity_ev	1.378
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-5.294
PM7_Electronigativity_ev	5.294
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	3.578451991828396
OPENEYE_Name	methyl 5,7-diacetyl-4-hydroxy-6-(8-hydroxy-7-methoxy-5-methoxycarbonyl-4-oxo-chromen-3-yl)-3-methoxy-9-oxo-xanthene-1-carboxylate
SMILES	c1c2c(c(c(c1C(=O)C)c3coc4c(c3=O)c(cc(c4O)OC)C(=O)OC)C(=O)C)oc5c(c2=O)c(cc(c5O)OC)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(OC)c(c2c1c(=O)c(co2)c1c(cc2c(c1C(=O)C)oc1c(c2=O)c(cc(c1O)OC)C(=O)OC)C(=O)C)O
InChI	1/C32H24O14/c1-11(33)13-7-16-24(35)23-15(32(40)44-6)9-19(42-4)27(38)30(23)46-28(16)20(12(2)34)21(13)17-10-45-29-22(25(17)36)14(31(39)43-5)8-18(41-3)26(29)37/h7-10,37-38H,1-6H3
InChI_3D	1S/C32H24O14/c1-11(33)13-7-16-24(35)23-15(32(40)44-6)9-19(42-4)27(38)30(23)46-28(16)20(12(2)34)21(13)17-10-45-29-22(25(17)36)14(31(39)43-5)8-18(41-3)26(29)37/h7-10,37-38H,1-6H3
AuxInfo	1/0/N:27,28,30,29,32,31,1,3,2,19,23,24,8,10,9,4,21,16,15,11,5,7,6,20,22,18,17,12,14,13,26,25,35,36,33,34,42,41,38,37,44,43,46,45,40,39/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;;s1d5;d2s6;d3s7;s5;s4d11;d6;d7;s2;s3;s13d15;s14d16;;s4s6;s5d19;s7s21;s8;s11;s9;s10;s23;s24;;;;;d20;d22;d23;d24;d25;d26;s12s13;s14s19;s17;s18;s15s29;s16s30;s25s31;s26s32;s1;s2;s3;s19;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s41;s42;/rC:4.3415,.5094,0;;10.2065,-1.8798,0;3.4735,.0022,0;5.2158,-1.0053,0;1.7358,0,0;8.4705,-1.8814,0;5.2154,.0028,0;.8679,.5079,0;9.3377,-1.3834,0;4.3422,-1.5068,0;3.4738,-1.0059,0;1.7371,-1.0057,0;8.4708,-2.8883,0;0,-1.0057,0;10.2082,-2.8855,0;.8679,-1.5033,0;9.341,-3.395,0;6.7308,-2.8889,0;2.6012,.5067,0;6.7304,-1.8819,0;7.6031,-1.3808,0;6.0818,.5022,0;4.3412,-2.5068,0;.8679,1.5079,0;9.3366,-.3834,0;6.0824,1.5022,0;3.4746,-3.0059,0;-.8638,-2.507,0;11.0811,-4.3815,0;.0019,3.0079,0;10.201,1.1176,0;2.5985,1.5067,0;7.6042,-.3808,0;6.9475,.0016,0;5.2067,-3.0077,0;1.7339,2.0079,0;8.47,.1156,0;2.6038,-1.5046,0;7.6038,-3.3949,0;.8676,-2.5033,0;9.343,-4.395,0;-.8653,-1.507,0;11.0765,-3.3815,0;.0019,2.0079,0;10.2021,.1176,0;4.3406,1.0094,0;-.4337,.2487,0;10.6388,-1.6284,0;6.2976,-3.1386,0;5.5824,1.5025,0;6.5824,1.5019,0;6.0828,2.0022,0;3.7242,-3.4392,0;3.2251,-2.5726,0;3.0414,-3.2555,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;10.5812,-4.3838,0;11.5811,-4.3791,0;11.0835,-4.8814,0;-.4981,3.0079,0;.0019,3.5079,0;.5019,3.0079,0;10.701,1.1181,0;9.701,1.117,0;10.2004,1.6176,0;1.3005,-2.7534,0;8.9105,-4.6459,0;
Duplicates	ChEBI192347
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192347.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192347.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192347.sdf