CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5994 (2613)

Formula C₃₀H₂₂O₁₀

MW 542.5

InChIKey RNQBLQALVMHBKH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 0.76

logP 4.4856

PSA 173.98

MR 141.027

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.64673

PM7_Total_Energy_ev -6934.59346

PM7_Electronic_Energy_ev -67244.09193

PM7_Dipole_Debye 6.70743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 464.15

PM7_COSMO_Volue_cubic_ang 586.28

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -5.189

PM7_Electronigativity_ev 5.189

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 3.0835685982592764

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

SMILES c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)O)O2)C4C(=O)c5c(cc(cc5O)O)OC4c6ccc(cc6)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O

InChI 1/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H

InChI_3D 1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29+,30-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,12,9,10,15,16,19,20,21,22,23,24,17,18,13,14,29,30,25,26,27,28,35,36,37,38,39,40,31,32,33,34/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;;;s1d2;s3d4;d9s13;d10s14;s5d6;s7d8;s9d11;s10d12;s11d13;s12d14;s13;s14;s15;s16;s25s27;s26s28s29;d25;d26;s17s27;s18s28;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s28;s29;s30;s35;s36;s37;s38;s39;s40;/rC:3.4374,3.4122,0;5.0661,2.8144,0;5.2389,-3.1193,0;3.6101,-2.5215,0;3.7837,4.3558,0;5.4125,3.7581,0;4.8926,-4.063,0;3.2638,-3.4652,0;.868,1.5138,0;7.8083,-1.2209,0;;8.6763,.2929,0;1.736,-.0012,0;6.9403,.2941,0;4.0803,2.6463,0;4.5959,-2.3534,0;1.7374,1.0057,0;6.9389,-.7128,0;4.773,4.5336,0;3.9033,-4.2407,0;0,1.0057,0;8.6763,-.7128,0;.868,-.4978,0;7.8083,.7907,0;2.6026,-.5032,0;6.0737,.7961,0;3.4774,1.0034,0;5.1989,-.7105,0;3.4761,-.0036,0;5.2002,.2965,0;2.5998,-1.5032,0;6.0764,1.7961,0;2.6052,1.5109,0;6.0711,-1.218,0;5.1175,5.4723,0;3.5587,-5.1795,0;-.8675,1.5031,0;9.5438,-1.2102,0;.8675,-1.4978,0;7.8088,1.7907,0;2.9449,3.326,0;5.3859,2.4301,0;5.7314,-3.0331,0;3.2903,-2.1372,0;3.4622,4.7388,0;5.9054,3.8421,0;5.2141,-4.4459,0;2.7709,-3.5492,0;.8678,2.0138,0;7.8085,-1.7209,0;-.4327,-.2506,0;9.1089,.5435,0;3.9696,.9156,0;4.7067,-.6227,0;3.6456,-.474,0;5.0306,.7668,0;4.7972,5.8562,0;3.8791,-5.5633,0;-1.2998,1.2518,0;9.9761,-.9589,0;1.3004,-1.748,0;7.3759,2.0409,0;

Duplicates ChEBI5994

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5994.sdf

Formula	C₃₀H₂₂O₁₀
MW	542.5
InChIKey	RNQBLQALVMHBKH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	0.76
logP	4.4856
PSA	173.98
MR	141.027
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.64673
PM7_Total_Energy_ev	-6934.59346
PM7_Electronic_Energy_ev	-67244.09193
PM7_Dipole_Debye	6.70743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	464.15
PM7_COSMO_Volue_cubic_ang	586.28
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-5.189
PM7_Electronigativity_ev	5.189
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	3.0835685982592764
OPENEYE_Name	(2~{S},3~{R})-3-[(2~{R},3~{S})-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
SMILES	c1cc(ccc1C2C(C(=O)c3c(cc(cc3O)O)O2)C4C(=O)c5c(cc(cc5O)O)OC4c6ccc(cc6)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O
InChI	1/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H
InChI_3D	1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29+,30-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,12,9,10,15,16,19,20,21,22,23,24,17,18,13,14,29,30,25,26,27,28,35,36,37,38,39,40,31,32,33,34/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;;;s1d2;s3d4;d9s13;d10s14;s5d6;s7d8;s9d11;s10d12;s11d13;s12d14;s13;s14;s15;s16;s25s27;s26s28s29;d25;d26;s17s27;s18s28;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s28;s29;s30;s35;s36;s37;s38;s39;s40;/rC:3.4374,3.4122,0;5.0661,2.8144,0;5.2389,-3.1193,0;3.6101,-2.5215,0;3.7837,4.3558,0;5.4125,3.7581,0;4.8926,-4.063,0;3.2638,-3.4652,0;.868,1.5138,0;7.8083,-1.2209,0;;8.6763,.2929,0;1.736,-.0012,0;6.9403,.2941,0;4.0803,2.6463,0;4.5959,-2.3534,0;1.7374,1.0057,0;6.9389,-.7128,0;4.773,4.5336,0;3.9033,-4.2407,0;0,1.0057,0;8.6763,-.7128,0;.868,-.4978,0;7.8083,.7907,0;2.6026,-.5032,0;6.0737,.7961,0;3.4774,1.0034,0;5.1989,-.7105,0;3.4761,-.0036,0;5.2002,.2965,0;2.5998,-1.5032,0;6.0764,1.7961,0;2.6052,1.5109,0;6.0711,-1.218,0;5.1175,5.4723,0;3.5587,-5.1795,0;-.8675,1.5031,0;9.5438,-1.2102,0;.8675,-1.4978,0;7.8088,1.7907,0;2.9449,3.326,0;5.3859,2.4301,0;5.7314,-3.0331,0;3.2903,-2.1372,0;3.4622,4.7388,0;5.9054,3.8421,0;5.2141,-4.4459,0;2.7709,-3.5492,0;.8678,2.0138,0;7.8085,-1.7209,0;-.4327,-.2506,0;9.1089,.5435,0;3.9696,.9156,0;4.7067,-.6227,0;3.6456,-.474,0;5.0306,.7668,0;4.7972,5.8562,0;3.8791,-5.5633,0;-1.2998,1.2518,0;9.9761,-.9589,0;1.3004,-1.748,0;7.3759,2.0409,0;
Duplicates	ChEBI5994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5994.sdf