CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192848 (106361)

Formula C₃₀H₁₈O₁₀

MW 538.47

InChIKey IQAMTZLKUHMPPE-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 -300.02907

PM7_Total_Energy_ev -6879.9004

PM7_Electronic_Energy_ev -64555.27607

PM7_Dipole_Debye 5.47657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 458.3

PM7_COSMO_Volue_cubic_ang 576.35

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 3.2739957800819868

OPENEYE_Name 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4c(oc5cc(cc(c5c4=O)O)O)c6ccc(cc6)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,9,11,25,12,13,19,20,21,23,24,22,29,27,17,16,15,14,26,30,28,18,35,36,37,39,40,38,31,32,34,33/E:(1,2)(3,4)(5,6)(7,8)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;s3d4;;;;d9s15;d14s16;s5d6;s7d8;s9d10;d11s14;s10d15;s11d16;;s14;s12d25;s13d26;s16s25;s15s26;d29;d30;s17s28;s18s27;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s35;s36;s37;s38;s39;s40;/rC:1.7416,-3.0164,0;2.6092,-4.5189,0;5.8584,1.3703,0;4.9944,2.8749,0;.8711,-3.519,0;1.7386,-5.0216,0;6.7301,1.8709,0;5.8661,3.3755,0;.868,1.5138,0;;6.0858,-.5152,0;2.6062,-3.5189,0;4.995,1.8749,0;4.3408,-.5059,0;1.736,-.0012,0;5.2153,-2.0172,0;1.7374,1.0057,0;4.3438,-1.5129,0;.8652,-4.5241,0;6.7384,2.876,0;0,1.0057,0;5.216,-.0103,0;.868,-.4978,0;6.0805,-1.5158,0;4.3438,-3.5233,0;3.4761,-.0036,0;3.4723,-3.0189,0;3.4774,1.0034,0;5.2144,-3.0187,0;2.6026,-.5032,0;6.0807,-3.5183,0;2.5998,-1.5032,0;2.6052,1.5109,0;3.4712,-2.0098,0;-.0008,-5.0241,0;7.6056,3.374,0;-.8675,1.5031,0;5.2213,.9897,0;.8675,-1.4978,0;6.9457,-2.0173,0;1.7424,-2.5164,0;3.0425,-4.7683,0;5.8565,.8703,0;4.5616,3.1253,0;.4388,-3.2677,0;1.7401,-5.5216,0;7.1618,1.6186,0;5.8658,3.8755,0;.8678,2.0138,0;-.4327,-.2506,0;6.5197,-.2668,0;4.344,-4.0233,0;-.4338,-4.7742,0;8.038,3.123,0;-1.2998,1.2518,0;4.7896,1.242,0;.4343,-1.7476,0;6.9448,-2.5173,0;

Duplicates ChEBI192848

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192848.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192848.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192848.sdf

Formula	C₃₀H₁₈O₁₀
MW	538.47
InChIKey	IQAMTZLKUHMPPE-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	-300.02907
PM7_Total_Energy_ev	-6879.9004
PM7_Electronic_Energy_ev	-64555.27607
PM7_Dipole_Debye	5.47657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	458.3
PM7_COSMO_Volue_cubic_ang	576.35
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	3.2739957800819868
OPENEYE_Name	3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4c(oc5cc(cc(c5c4=O)O)O)c6ccc(cc6)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O
InChI	1/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H
InChI_3D	1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,9,11,25,12,13,19,20,21,23,24,22,29,27,17,16,15,14,26,30,28,18,35,36,37,39,40,38,31,32,34,33/E:(1,2)(3,4)(5,6)(7,8)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;s3d4;;;;d9s15;d14s16;s5d6;s7d8;s9d10;d11s14;s10d15;s11d16;;s14;s12d25;s13d26;s16s25;s15s26;d29;d30;s17s28;s18s27;s19;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s35;s36;s37;s38;s39;s40;/rC:1.7416,-3.0164,0;2.6092,-4.5189,0;5.8584,1.3703,0;4.9944,2.8749,0;.8711,-3.519,0;1.7386,-5.0216,0;6.7301,1.8709,0;5.8661,3.3755,0;.868,1.5138,0;;6.0858,-.5152,0;2.6062,-3.5189,0;4.995,1.8749,0;4.3408,-.5059,0;1.736,-.0012,0;5.2153,-2.0172,0;1.7374,1.0057,0;4.3438,-1.5129,0;.8652,-4.5241,0;6.7384,2.876,0;0,1.0057,0;5.216,-.0103,0;.868,-.4978,0;6.0805,-1.5158,0;4.3438,-3.5233,0;3.4761,-.0036,0;3.4723,-3.0189,0;3.4774,1.0034,0;5.2144,-3.0187,0;2.6026,-.5032,0;6.0807,-3.5183,0;2.5998,-1.5032,0;2.6052,1.5109,0;3.4712,-2.0098,0;-.0008,-5.0241,0;7.6056,3.374,0;-.8675,1.5031,0;5.2213,.9897,0;.8675,-1.4978,0;6.9457,-2.0173,0;1.7424,-2.5164,0;3.0425,-4.7683,0;5.8565,.8703,0;4.5616,3.1253,0;.4388,-3.2677,0;1.7401,-5.5216,0;7.1618,1.6186,0;5.8658,3.8755,0;.8678,2.0138,0;-.4327,-.2506,0;6.5197,-.2668,0;4.344,-4.0233,0;-.4338,-4.7742,0;8.038,3.123,0;-1.2998,1.2518,0;4.7896,1.242,0;.4343,-1.7476,0;6.9448,-2.5173,0;
Duplicates	ChEBI192848
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192848.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192848.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192848.sdf