CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28521 (8263)

Formula C₃₁H₂₄O₁₂

MW 588.52

InChIKey GJWXCPDVDRIBKP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.26

logP 3.7063

PSA 203.44

MR 148.84

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.53313

PM7_Total_Energy_ev -7674.37118

PM7_Electronic_Energy_ev -78003.33488

PM7_Dipole_Debye 4.86285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 479.36

PM7_COSMO_Volue_cubic_ang 634.59

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -4.954

PM7_Electronigativity_ev 4.954

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 3.1593867147270855

OPENEYE_Name (2~{R},3~{R})-8-[(2~{S},3~{R})-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-yl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one

SMILES c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)O)O2)c4c5c(c(cc4O)O)C(=O)C(C(O5)c6ccc(c(c6)O)OC)O)O

Canonical_SMILES COc1ccc(cc1O)[C@H]1Oc2c(C(=O)[C@@H]1O)c(O)cc(c2[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O

InChI 1/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3

InChI_3D 1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3/t25-,28-,29+,30+/m0/s1

AuxInfo 1/0/N:31,1,2,3,4,5,6,7,9,8,10,13,14,18,21,20,22,24,23,19,16,11,15,12,27,25,26,30,28,29,17,36,38,37,39,41,40,32,33,42,43,34,35/E:(2,3)(5,6)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;;s1d2;s3d7;;d8s11;d12s15;s4d5;s6;s7d19;s8d9;s9d11;d10s12;s10d15;s11;s12;s15s25;s13s27;s14;s26s29;;d25;d26;s16s28;s17s29;s18;s20;s21;s22;s23;s24;s30;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s28;s29;s30;s31;s31;s31;s36;s37;s38;s39;s40;s41;s42;/rC:3.4374,3.4122,0;5.0661,2.8144,0;3.6796,-2.3177,0;3.7837,4.3558,0;5.4125,3.7581,0;2.8118,-2.8147,0;4.5462,-3.8209,0;.868,1.5138,0;;5.8034,1.2831,0;1.736,-.0012,0;6.1029,-.4269,0;4.0803,2.6463,0;4.5468,-2.8157,0;4.4613,.1679,0;1.7374,1.0057,0;5.1112,-.6013,0;4.773,4.5336,0;2.8112,-3.8198,0;3.6784,-4.3281,0;0,1.0057,0;.868,-.4978,0;6.443,.5135,0;4.8127,1.1103,0;2.6026,-.5032,0;6.7463,-1.1944,0;3.4761,-.0036,0;3.4774,1.0034,0;5.4124,-2.315,0;6.4042,-2.1407,0;1.0791,-3.8136,0;2.5998,-1.5032,0;7.731,-1.0199,0;2.6052,1.5109,0;4.7626,-1.543,0;5.1175,5.4723,0;3.6777,-5.3281,0;-.8675,1.5031,0;.8675,-1.4978,0;7.428,.6858,0;4.1736,1.8794,0;6.4048,-3.8907,0;1.9434,-4.3167,0;2.9449,3.326,0;5.3859,2.4301,0;3.6799,-1.8177,0;3.4622,4.7388,0;5.9054,3.8421,0;2.3793,-2.5637,0;4.9798,-4.0699,0;.8678,2.0138,0;-.4327,-.2506,0;5.976,1.7523,0;3.6456,-.474,0;3.9696,.9156,0;5.5835,-2.7849,0;6.8967,-2.2269,0;1.3307,-3.3815,0;.8276,-4.2458,0;.647,-3.5621,0;4.7972,5.8562,0;3.2446,-5.5778,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.7489,.3024,0;3.6808,1.795,0;6.8379,-4.1406,0;

Duplicates ChEBI28521

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28521.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28521.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28521.sdf

Formula	C₃₁H₂₄O₁₂
MW	588.52
InChIKey	GJWXCPDVDRIBKP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.26
logP	3.7063
PSA	203.44
MR	148.84
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.53313
PM7_Total_Energy_ev	-7674.37118
PM7_Electronic_Energy_ev	-78003.33488
PM7_Dipole_Debye	4.86285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	479.36
PM7_COSMO_Volue_cubic_ang	634.59
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-4.954
PM7_Electronigativity_ev	4.954
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	3.1593867147270855
OPENEYE_Name	(2~{R},3~{R})-8-[(2~{S},3~{R})-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-yl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one
SMILES	c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)O)O2)c4c5c(c(cc4O)O)C(=O)C(C(O5)c6ccc(c(c6)O)OC)O)O
Canonical_SMILES	COc1ccc(cc1O)[C@H]1Oc2c(C(=O)[C@@H]1O)c(O)cc(c2[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O
InChI	1/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3
InChI_3D	1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3/t25-,28-,29+,30+/m0/s1
AuxInfo	1/0/N:31,1,2,3,4,5,6,7,9,8,10,13,14,18,21,20,22,24,23,19,16,11,15,12,27,25,26,30,28,29,17,36,38,37,39,41,40,32,33,42,43,34,35/E:(2,3)(5,6)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;;s1d2;s3d7;;d8s11;d12s15;s4d5;s6;s7d19;s8d9;s9d11;d10s12;s10d15;s11;s12;s15s25;s13s27;s14;s26s29;;d25;d26;s16s28;s17s29;s18;s20;s21;s22;s23;s24;s30;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s28;s29;s30;s31;s31;s31;s36;s37;s38;s39;s40;s41;s42;/rC:3.4374,3.4122,0;5.0661,2.8144,0;3.6796,-2.3177,0;3.7837,4.3558,0;5.4125,3.7581,0;2.8118,-2.8147,0;4.5462,-3.8209,0;.868,1.5138,0;;5.8034,1.2831,0;1.736,-.0012,0;6.1029,-.4269,0;4.0803,2.6463,0;4.5468,-2.8157,0;4.4613,.1679,0;1.7374,1.0057,0;5.1112,-.6013,0;4.773,4.5336,0;2.8112,-3.8198,0;3.6784,-4.3281,0;0,1.0057,0;.868,-.4978,0;6.443,.5135,0;4.8127,1.1103,0;2.6026,-.5032,0;6.7463,-1.1944,0;3.4761,-.0036,0;3.4774,1.0034,0;5.4124,-2.315,0;6.4042,-2.1407,0;1.0791,-3.8136,0;2.5998,-1.5032,0;7.731,-1.0199,0;2.6052,1.5109,0;4.7626,-1.543,0;5.1175,5.4723,0;3.6777,-5.3281,0;-.8675,1.5031,0;.8675,-1.4978,0;7.428,.6858,0;4.1736,1.8794,0;6.4048,-3.8907,0;1.9434,-4.3167,0;2.9449,3.326,0;5.3859,2.4301,0;3.6799,-1.8177,0;3.4622,4.7388,0;5.9054,3.8421,0;2.3793,-2.5637,0;4.9798,-4.0699,0;.8678,2.0138,0;-.4327,-.2506,0;5.976,1.7523,0;3.6456,-.474,0;3.9696,.9156,0;5.5835,-2.7849,0;6.8967,-2.2269,0;1.3307,-3.3815,0;.8276,-4.2458,0;.647,-3.5621,0;4.7972,5.8562,0;3.2446,-5.5778,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.7489,.3024,0;3.6808,1.795,0;6.8379,-4.1406,0;
Duplicates	ChEBI28521
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28521.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28521.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28521.sdf