CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27409 (7580)

Formula C₃₀H₂₂O₁₃

MW 590.5

InChIKey UKRJEVDCOVVSAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 13

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.14

logP 3.1089

PSA 234.67

MR 146.394

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -451.07445

PM7_Total_Energy_ev -7820.02096

PM7_Electronic_Energy_ev -78689.92924

PM7_Dipole_Debye 4.44138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 472.39

PM7_COSMO_Volue_cubic_ang 617.64

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -5.039

PM7_Electronigativity_ev 5.039

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 3.2255489075203254

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

SMILES c1cc(c(cc1C2C(C(=O)c3c(cc(cc3O)O)O2)c4c5c(c(cc4O)O)C(=O)C(C(O5)c6ccc(c(c6)O)O)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2=O)c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H](C2=O)O)O)c1ccc(c(c1)O)O

InChI 1/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H

InChI_3D 1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/t24-,27+,28+,29-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,9,12,13,21,17,18,19,20,22,24,23,15,10,14,11,27,25,26,30,28,29,16,39,35,36,37,38,40,42,41,31,32,43,33,34/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;s1d5;s2d6;;d7s10;d11s14;s3;s4;s5d17;s6d18;s7d8;s8d10;d9s11;s9d14;s10;s11;s14s25;s12s27;s13;s26s29;d25;d26;s15s28;s16s29;s17;s18;s19;s20;s21;s22;s23;s24;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s27;s28;s29;s30;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:5.0654,2.8187,0;3.6796,-2.3177,0;5.414,3.756,0;2.8118,-2.8147,0;3.4374,3.4189,0;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;4.7711,4.5287,0;2.8112,-3.8198,0;3.7795,4.3641,0;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;2.5998,-1.5032,0;7.731,-1.0199,0;2.6052,1.5109,0;4.7626,-1.543,0;5.1198,5.4659,0;1.9434,-4.3167,0;3.1399,5.1328,0;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;5.3852,2.4343,0;3.6799,-1.8177,0;5.9069,3.8401,0;2.3793,-2.5637,0;2.9449,3.3327,0;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;5.6128,5.5493,0;1.5113,-4.0652,0;3.3128,5.6019,0;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 ChEBI27409

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27409.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27409.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27409.sdf

Formula	C₃₀H₂₂O₁₃
MW	590.5
InChIKey	UKRJEVDCOVVSAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	13
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.14
logP	3.1089
PSA	234.67
MR	146.394
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-451.07445
PM7_Total_Energy_ev	-7820.02096
PM7_Electronic_Energy_ev	-78689.92924
PM7_Dipole_Debye	4.44138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	472.39
PM7_COSMO_Volue_cubic_ang	617.64
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-5.039
PM7_Electronigativity_ev	5.039
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	3.2255489075203254
OPENEYE_Name	(2~{R},3~{R})-2-(3,4-dihydroxyphenyl)-8-[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chroman-3-yl]-3,5,7-trihydroxy-chroman-4-one
SMILES	c1cc(c(cc1C2C(C(=O)c3c(cc(cc3O)O)O2)c4c5c(c(cc4O)O)C(=O)C(C(O5)c6ccc(c(c6)O)O)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2=O)c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H](C2=O)O)O)c1ccc(c(c1)O)O
InChI	1/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H
InChI_3D	1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/t24-,27+,28+,29-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,9,12,13,21,17,18,19,20,22,24,23,15,10,14,11,27,25,26,30,28,29,16,39,35,36,37,38,40,42,41,31,32,43,33,34/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;s1d5;s2d6;;d7s10;d11s14;s3;s4;s5d17;s6d18;s7d8;s8d10;d9s11;s9d14;s10;s11;s14s25;s12s27;s13;s26s29;d25;d26;s15s28;s16s29;s17;s18;s19;s20;s21;s22;s23;s24;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s27;s28;s29;s30;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:5.0654,2.8187,0;3.6796,-2.3177,0;5.414,3.756,0;2.8118,-2.8147,0;3.4374,3.4189,0;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;4.7711,4.5287,0;2.8112,-3.8198,0;3.7795,4.3641,0;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;2.5998,-1.5032,0;7.731,-1.0199,0;2.6052,1.5109,0;4.7626,-1.543,0;5.1198,5.4659,0;1.9434,-4.3167,0;3.1399,5.1328,0;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;5.3852,2.4343,0;3.6799,-1.8177,0;5.9069,3.8401,0;2.3793,-2.5637,0;2.9449,3.3327,0;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;5.6128,5.5493,0;1.5113,-4.0652,0;3.3128,5.6019,0;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	ChEBI27409
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27409.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27409.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27409.sdf