CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8881 (3980)

Formula C₃₀H₁₈O₁₀

MW 538.47

InChIKey BORWSEZUWHQTOK-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 -293.7572

PM7_Total_Energy_ev -6879.89139

PM7_Electronic_Energy_ev -58780.00743

PM7_Dipole_Debye 8.26409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.341

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 498.61

PM7_COSMO_Volue_cubic_ang 570.06

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 9.341

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -5.2355

PM7_Electronigativity_ev 5.2355

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 3.3382609000121786

OPENEYE_Name 6-[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)cc(c(c3O)c4cc(ccc4O)c5cc(=O)c6c(o5)cc(cc6O)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O)O

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,8,26,25,9,13,14,19,21,11,20,23,22,29,30,27,28,17,18,12,15,16,24,35,37,36,39,38,31,32,40,33,34/E:(1,2)(4,5)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s7;s11;s1d2;s3d7;;;d8s15;d9s16;s4d5;s6d11;s8d10;s9d12;s10d15;s12d16;;;s13d25;s14d26;s15s26;s16s25;d29;d30;s18s27;s17s28;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:11.2775,-1.5252,0;12.1472,-.024,0;4.344,2.5014,0;12.1472,-2.0292,0;13.017,-.5279,0;5.2157,3.002,0;5.208,.9968,0;.868,1.5138,0;7.8053,-.5243,0;;6.0797,1.4974,0;6.9431,.9928,0;11.2819,-.5252,0;4.3446,1.5014,0;1.736,-.0012,0;8.6791,.9874,0;1.7374,1.0057,0;8.6766,-.0195,0;13.0214,-1.533,0;6.088,2.5025,0;0,1.0057,0;6.9392,-.0129,0;.868,-.4978,0;7.813,1.4873,0;10.4192,.9831,0;3.4761,-.0036,0;10.4166,-.0239,0;3.4774,1.0034,0;2.6026,-.5032,0;9.5476,1.486,0;2.5998,-1.5032,0;9.5487,2.486,0;9.5425,-.5281,0;2.6052,1.5109,0;13.8867,-2.0343,0;6.9552,3.0005,0;-.8675,1.5031,0;6.0698,-.5069,0;.8675,-1.4978,0;7.8163,2.4873,0;10.8437,-1.774,0;12.1473,.476,0;3.9112,2.7518,0;12.145,-2.5291,0;13.4497,-.2773,0;5.2154,3.502,0;5.2061,.4968,0;.8678,2.0138,0;7.8032,-1.0243,0;-.4327,-.2506,0;10.8525,1.2326,0;3.9084,-.2548,0;13.8859,-2.5343,0;6.9563,3.5005,0;-1.2998,1.2518,0;6.0664,-1.0069,0;1.3004,-1.748,0;8.2501,2.7358,0;

Duplicates ChEBI8881

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8881.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8881.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8881.sdf

Formula	C₃₀H₁₈O₁₀
MW	538.47
InChIKey	BORWSEZUWHQTOK-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	-293.7572
PM7_Total_Energy_ev	-6879.89139
PM7_Electronic_Energy_ev	-58780.00743
PM7_Dipole_Debye	8.26409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.341
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	498.61
PM7_COSMO_Volue_cubic_ang	570.06
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	9.341
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-5.2355
PM7_Electronigativity_ev	5.2355
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	3.3382609000121786
OPENEYE_Name	6-[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)cc(c(c3O)c4cc(ccc4O)c5cc(=O)c6c(o5)cc(cc6O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O)O
InChI	1/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H
InChI_3D	1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,8,26,25,9,13,14,19,21,11,20,23,22,29,30,27,28,17,18,12,15,16,24,35,37,36,39,38,31,32,40,33,34/E:(1,2)(4,5)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s7;s11;s1d2;s3d7;;;d8s15;d9s16;s4d5;s6d11;s8d10;s9d12;s10d15;s12d16;;;s13d25;s14d26;s15s26;s16s25;d29;d30;s18s27;s17s28;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:11.2775,-1.5252,0;12.1472,-.024,0;4.344,2.5014,0;12.1472,-2.0292,0;13.017,-.5279,0;5.2157,3.002,0;5.208,.9968,0;.868,1.5138,0;7.8053,-.5243,0;;6.0797,1.4974,0;6.9431,.9928,0;11.2819,-.5252,0;4.3446,1.5014,0;1.736,-.0012,0;8.6791,.9874,0;1.7374,1.0057,0;8.6766,-.0195,0;13.0214,-1.533,0;6.088,2.5025,0;0,1.0057,0;6.9392,-.0129,0;.868,-.4978,0;7.813,1.4873,0;10.4192,.9831,0;3.4761,-.0036,0;10.4166,-.0239,0;3.4774,1.0034,0;2.6026,-.5032,0;9.5476,1.486,0;2.5998,-1.5032,0;9.5487,2.486,0;9.5425,-.5281,0;2.6052,1.5109,0;13.8867,-2.0343,0;6.9552,3.0005,0;-.8675,1.5031,0;6.0698,-.5069,0;.8675,-1.4978,0;7.8163,2.4873,0;10.8437,-1.774,0;12.1473,.476,0;3.9112,2.7518,0;12.145,-2.5291,0;13.4497,-.2773,0;5.2154,3.502,0;5.2061,.4968,0;.8678,2.0138,0;7.8032,-1.0243,0;-.4327,-.2506,0;10.8525,1.2326,0;3.9084,-.2548,0;13.8859,-2.5343,0;6.9563,3.5005,0;-1.2998,1.2518,0;6.0664,-1.0069,0;1.3004,-1.748,0;8.2501,2.7358,0;
Duplicates	ChEBI8881
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8881.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8881.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8881.sdf