CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191156 (105021)

Formula C₃₁H₂₀O₁₀

MW 552.49

InChIKey RBTRUVNXLDXHBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.3

logP 5.437

PSA 170.8

MR 151.441

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.30923

PM7_Total_Energy_ev -7029.45354

PM7_Electronic_Energy_ev -63694.01052

PM7_Dipole_Debye 4.87055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.341

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 508.91

PM7_COSMO_Volue_cubic_ang 601.57

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 9.341

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 3.2192273627957246

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

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

Canonical_SMILES COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O

InChI 1/C31H20O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-13,32-36H,1H3

InChI_3D 1S/C31H20O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-13,32-36H,1H3

AuxInfo 1/0/N:31,1,2,3,4,5,6,7,9,8,10,26,25,13,14,21,19,11,20,23,22,24,29,30,27,28,17,12,15,16,18,37,36,39,38,40,32,33,41,34,35/E:(2,3)(5,6)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s7;s11;s1d2;s3d7;;;d8s15;d12s16;s4d5;s6d11;s8d9;d10s12;s9d15;s10d16;;;s13d25;s14d26;s15s26;s16s25;;d29;d30;s17s28;s18s27;s20;s21;s22;s23;s24;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s31;s31;s31;s36;s37;s38;s39;s40;/rC:9.5542,5.2731,0;8.6916,3.7677,0;5.208,.9968,0;10.4263,4.7734,0;9.5638,3.268,0;6.0797,1.4974,0;4.344,2.5014,0;.868,1.5138,0;;4.3452,6.2649,0;5.2157,3.002,0;5.2146,4.752,0;8.6912,4.7678,0;4.3446,1.5014,0;1.736,-.0012,0;6.0812,6.2678,0;1.7374,1.0057,0;6.0836,5.2609,0;10.4356,3.7683,0;6.088,2.5025,0;0,1.0057,0;4.3462,5.2592,0;.868,-.4978,0;5.2127,6.7636,0;7.8213,6.2719,0;3.4761,-.0036,0;7.8236,5.2649,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9473,6.7707,0;12.1676,3.774,0;2.5998,-1.5032,0;6.9436,7.7706,0;2.6052,1.5109,0;6.9518,4.7566,0;6.9552,3.0005,0;-.8675,1.5031,0;3.4791,4.761,0;.8675,-1.4978,0;5.2112,7.7636,0;11.3033,3.2712,0;9.5518,5.7731,0;8.2591,3.5169,0;5.2061,.4968,0;10.8578,5.0261,0;9.564,2.768,0;6.5114,1.2451,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;3.9123,6.5151,0;8.2534,6.5235,0;3.9084,-.2548,0;11.9162,4.2062,0;12.4191,3.3418,0;12.5998,4.0255,0;7.3876,2.7495,0;-1.2998,1.2518,0;3.0466,5.0119,0;1.3004,-1.748,0;5.6439,8.0142,0;

Duplicates ChEBI191156

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191156.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191156.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191156.sdf

Formula	C₃₁H₂₀O₁₀
MW	552.49
InChIKey	RBTRUVNXLDXHBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.3
logP	5.437
PSA	170.8
MR	151.441
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.30923
PM7_Total_Energy_ev	-7029.45354
PM7_Electronic_Energy_ev	-63694.01052
PM7_Dipole_Debye	4.87055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.341
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	508.91
PM7_COSMO_Volue_cubic_ang	601.57
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	9.341
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	3.2192273627957246
OPENEYE_Name	8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4cc(ccc4O)c5cc(=O)c6c(o5)cc(cc6O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O
InChI	1/C31H20O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-13,32-36H,1H3
InChI_3D	1S/C31H20O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-13,32-36H,1H3
AuxInfo	1/0/N:31,1,2,3,4,5,6,7,9,8,10,26,25,13,14,21,19,11,20,23,22,24,29,30,27,28,17,12,15,16,18,37,36,39,38,40,32,33,41,34,35/E:(2,3)(5,6)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s7;s11;s1d2;s3d7;;;d8s15;d12s16;s4d5;s6d11;s8d9;d10s12;s9d15;s10d16;;;s13d25;s14d26;s15s26;s16s25;;d29;d30;s17s28;s18s27;s20;s21;s22;s23;s24;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;s31;s31;s31;s36;s37;s38;s39;s40;/rC:9.5542,5.2731,0;8.6916,3.7677,0;5.208,.9968,0;10.4263,4.7734,0;9.5638,3.268,0;6.0797,1.4974,0;4.344,2.5014,0;.868,1.5138,0;;4.3452,6.2649,0;5.2157,3.002,0;5.2146,4.752,0;8.6912,4.7678,0;4.3446,1.5014,0;1.736,-.0012,0;6.0812,6.2678,0;1.7374,1.0057,0;6.0836,5.2609,0;10.4356,3.7683,0;6.088,2.5025,0;0,1.0057,0;4.3462,5.2592,0;.868,-.4978,0;5.2127,6.7636,0;7.8213,6.2719,0;3.4761,-.0036,0;7.8236,5.2649,0;3.4774,1.0034,0;2.6026,-.5032,0;6.9473,6.7707,0;12.1676,3.774,0;2.5998,-1.5032,0;6.9436,7.7706,0;2.6052,1.5109,0;6.9518,4.7566,0;6.9552,3.0005,0;-.8675,1.5031,0;3.4791,4.761,0;.8675,-1.4978,0;5.2112,7.7636,0;11.3033,3.2712,0;9.5518,5.7731,0;8.2591,3.5169,0;5.2061,.4968,0;10.8578,5.0261,0;9.564,2.768,0;6.5114,1.2451,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;3.9123,6.5151,0;8.2534,6.5235,0;3.9084,-.2548,0;11.9162,4.2062,0;12.4191,3.3418,0;12.5998,4.0255,0;7.3876,2.7495,0;-1.2998,1.2518,0;3.0466,5.0119,0;1.3004,-1.748,0;5.6439,8.0142,0;
Duplicates	ChEBI191156
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191156.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191156.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191156.sdf