CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2631 (720)

Formula C₃₀H₁₈O₁₀

MW 538.47

InChIKey YUSWMAULDXZHPY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

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 1.55

logP 5.134

PSA 181.8

MR 146.972

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.3178

PM7_Total_Energy_ev -6879.93742

PM7_Electronic_Energy_ev -61091.66801

PM7_Dipole_Debye 3.81593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 488.66

PM7_COSMO_Volue_cubic_ang 578.94

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -5.258

PM7_Electronigativity_ev 5.258

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 3.3365392227854214

OPENEYE_Name 8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4cc(ccc4O)c5cc(=O)c6c(o5)cc(cc6O)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O

InChI 1/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H

InChI_3D 1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,10,26,25,13,14,19,21,11,20,23,22,24,29,30,27,28,17,12,15,16,18,35,37,36,39,38,40,31,32,33,34/E:(1,2)(4,5)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s7;s11;s1d2;s3d7;;;d8s15;d12s16;s4d5;s6d11;s8d9;d10s12;s9d15;s10d16;;;s13d25;s14d26;s15s26;s16s25;d29;d30;s17s28;s18s27;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s35;s36;s37;s38;s39;s40;/rC:8.4931,4.1135,0;10.228,4.0997,0;4.344,2.5014,0;8.5011,5.1187,0;10.236,5.1048,0;5.2157,3.002,0;5.208,.9968,0;.868,1.5138,0;;8.4591,-.8991,0;6.0797,1.4974,0;7.5906,.6144,0;9.3566,3.6091,0;4.3446,1.5014,0;1.736,-.0012,0;9.3366,.5988,0;1.7374,1.0057,0;8.4681,1.1083,0;9.3726,5.6194,0;6.088,2.5025,0;0,1.0057,0;7.591,-.3914,0;.868,-.4978,0;9.327,-.4012,0;10.2172,2.0996,0;3.4761,-.0036,0;9.3486,2.6091,0;3.4774,1.0034,0;2.6026,-.5032,0;10.2074,1.0934,0;2.5998,-1.5032,0;11.0692,.5861,0;2.6052,1.5109,0;8.4702,2.1125,0;9.3806,6.6194,0;6.9552,3.0005,0;-.8675,1.5031,0;6.7236,-.8891,0;.8675,-1.4978,0;10.1899,-.9065,0;8.0584,3.8663,0;10.6587,3.8456,0;3.9112,2.7518,0;8.0693,5.3708,0;10.6717,5.3501,0;5.2154,3.502,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;8.457,-1.3991,0;10.6523,2.346,0;3.9084,-.2548,0;8.9496,6.8728,0;6.9563,3.5005,0;-1.2998,1.2518,0;6.7223,-1.3891,0;1.3004,-1.748,0;10.6245,-.6592,0;

Duplicates ChEBI2631

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2631.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2631.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2631.sdf

Formula	C₃₀H₁₈O₁₀
MW	538.47
InChIKey	YUSWMAULDXZHPY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
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	1.55
logP	5.134
PSA	181.8
MR	146.972
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.3178
PM7_Total_Energy_ev	-6879.93742
PM7_Electronic_Energy_ev	-61091.66801
PM7_Dipole_Debye	3.81593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	488.66
PM7_COSMO_Volue_cubic_ang	578.94
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-5.258
PM7_Electronigativity_ev	5.258
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	3.3365392227854214
OPENEYE_Name	8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4cc(ccc4O)c5cc(=O)c6c(o5)cc(cc6O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O
InChI	1/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
InChI_3D	1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,10,26,25,13,14,19,21,11,20,23,22,24,29,30,27,28,17,12,15,16,18,35,37,36,39,38,40,31,32,33,34/E:(1,2)(4,5)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s7;s11;s1d2;s3d7;;;d8s15;d12s16;s4d5;s6d11;s8d9;d10s12;s9d15;s10d16;;;s13d25;s14d26;s15s26;s16s25;d29;d30;s17s28;s18s27;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s35;s36;s37;s38;s39;s40;/rC:8.4931,4.1135,0;10.228,4.0997,0;4.344,2.5014,0;8.5011,5.1187,0;10.236,5.1048,0;5.2157,3.002,0;5.208,.9968,0;.868,1.5138,0;;8.4591,-.8991,0;6.0797,1.4974,0;7.5906,.6144,0;9.3566,3.6091,0;4.3446,1.5014,0;1.736,-.0012,0;9.3366,.5988,0;1.7374,1.0057,0;8.4681,1.1083,0;9.3726,5.6194,0;6.088,2.5025,0;0,1.0057,0;7.591,-.3914,0;.868,-.4978,0;9.327,-.4012,0;10.2172,2.0996,0;3.4761,-.0036,0;9.3486,2.6091,0;3.4774,1.0034,0;2.6026,-.5032,0;10.2074,1.0934,0;2.5998,-1.5032,0;11.0692,.5861,0;2.6052,1.5109,0;8.4702,2.1125,0;9.3806,6.6194,0;6.9552,3.0005,0;-.8675,1.5031,0;6.7236,-.8891,0;.8675,-1.4978,0;10.1899,-.9065,0;8.0584,3.8663,0;10.6587,3.8456,0;3.9112,2.7518,0;8.0693,5.3708,0;10.6717,5.3501,0;5.2154,3.502,0;5.2061,.4968,0;.8678,2.0138,0;-.4327,-.2506,0;8.457,-1.3991,0;10.6523,2.346,0;3.9084,-.2548,0;8.9496,6.8728,0;6.9563,3.5005,0;-1.2998,1.2518,0;6.7223,-1.3891,0;1.3004,-1.748,0;10.6245,-.6592,0;
Duplicates	ChEBI2631
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2631.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2631.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2631.sdf