CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192400 (106023)

Formula C₃₀H₂₈O₁₀

MW 548.55

InChIKey LXWIYZXWHIMUOX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 2.05

logP 4.8079

PSA 184.98

MR 149.144

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.69894

PM7_Total_Energy_ev -7015.65382

PM7_Electronic_Energy_ev -66923.28216

PM7_Dipole_Debye 6.09466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 519.95

PM7_COSMO_Volue_cubic_ang 611.27

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -4.6985

PM7_Electronigativity_ev 4.6985

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 2.7177030961467437

OPENEYE_Name (~{E})-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methyl-phenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-chromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

SMILES c1cc(c(cc1C=CC(=O)c2c3c(c(c(c2O)Cc4c(c(c(c(c4O)C)O)C(=O)C)O)O)C=CC(O3)(C)C)O)O

Canonical_SMILES O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccc(c(c1)O)O

InChI 1/C30H28O10/c1-13-24(35)17(27(38)22(14(2)31)25(13)36)12-18-26(37)16-9-10-30(3,4)40-29(16)23(28(18)39)20(33)8-6-15-5-7-19(32)21(34)11-15/h5-11,32,34-39H,12H2,1-4H3

InChI_3D 1S/C30H28O10/c1-13-24(35)17(27(38)22(14(2)31)25(13)36)12-18-26(37)16-9-10-30(3,4)40-29(16)23(28(18)39)20(33)8-6-15-5-7-19(32)21(34)11-15/h5-11,32,34-39H,12H2,1-4H3/b8-6+

AuxInfo 1/0/N:26,27,28,29,1,21,2,22,19,20,3,30,8,24,5,4,10,9,12,23,13,7,6,18,16,14,17,15,11,25,32,34,31,35,40,38,36,39,37,33/E:(3,4)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;;;;d4s6;s2;s3d12;s4d9;d6s9;d7s8;s7d10;d8s10;s4;d19;s5;w21;s6s22;s7;s20;s8;s24;s25;s25;s9s10;d23;d24;s11s25;s12;s13;s14;s15;s16;s17;s18;s1;s2;s3;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s34;s35;s36;s37;s38;s39;s40;/rC:2.6001,5.5144,0;3.4638,6.0185,0;3.4704,4.0134,0;1.736,-.0012,0;2.599,4.5144,0;.868,1.5138,0;-3.4657,-.9998,0;-2.6004,-2.5037,0;;-1.7306,-1.0025,0;1.7374,1.0057,0;4.3352,5.5175,0;4.343,4.5124,0;.868,-.4978,0;0,1.0057,0;-3.4701,-1.9998,0;-2.6004,-.4986,0;-1.7262,-2.0076,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7331,4.0141,0;1.7335,3.0141,0;.8676,2.5138,0;-4.331,-.4985,0;3.4774,1.0034,0;-2.6048,-3.5037,0;-4.3295,.5015,0;3.8219,1.9422,0;5.2002,.6961,0;-.8653,-.5013,0;.0014,3.0135,0;-5.1978,-.9972,0;2.6052,1.5109,0;5.1989,6.0216,0;5.2099,4.0139,0;.8675,-1.4978,0;-.8675,1.5031,0;-4.3376,-2.4973,0;-2.6003,.5014,0;-.8609,-2.5089,0;2.1666,5.7637,0;3.4622,6.5185,0;3.4699,3.5134,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3,4.264,0;2.1666,2.7643,0;-3.1048,-3.5015,0;-2.1048,-3.506,0;-2.607,-4.0037,0;-3.8295,.5007,0;-4.8295,.5022,0;-4.3287,1.0015,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.1965,6.5216,0;5.6424,4.2647,0;1.3004,-1.748,0;-1.2998,1.2518,0;-4.7699,-2.246,0;-2.1673,.7514,0;-.8617,-3.0089,0;

Duplicates ChEBI192400

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192400.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192400.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192400.sdf

Formula	C₃₀H₂₈O₁₀
MW	548.55
InChIKey	LXWIYZXWHIMUOX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	2.05
logP	4.8079
PSA	184.98
MR	149.144
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.69894
PM7_Total_Energy_ev	-7015.65382
PM7_Electronic_Energy_ev	-66923.28216
PM7_Dipole_Debye	6.09466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	519.95
PM7_COSMO_Volue_cubic_ang	611.27
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-4.6985
PM7_Electronigativity_ev	4.6985
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	2.7177030961467437
OPENEYE_Name	(~{E})-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methyl-phenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-chromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(c(cc1C=CC(=O)c2c3c(c(c(c2O)Cc4c(c(c(c(c4O)C)O)C(=O)C)O)O)C=CC(O3)(C)C)O)O
Canonical_SMILES	O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccc(c(c1)O)O
InChI	1/C30H28O10/c1-13-24(35)17(27(38)22(14(2)31)25(13)36)12-18-26(37)16-9-10-30(3,4)40-29(16)23(28(18)39)20(33)8-6-15-5-7-19(32)21(34)11-15/h5-11,32,34-39H,12H2,1-4H3
InChI_3D	1S/C30H28O10/c1-13-24(35)17(27(38)22(14(2)31)25(13)36)12-18-26(37)16-9-10-30(3,4)40-29(16)23(28(18)39)20(33)8-6-15-5-7-19(32)21(34)11-15/h5-11,32,34-39H,12H2,1-4H3/b8-6+
AuxInfo	1/0/N:26,27,28,29,1,21,2,22,19,20,3,30,8,24,5,4,10,9,12,23,13,7,6,18,16,14,17,15,11,25,32,34,31,35,40,38,36,39,37,33/E:(3,4)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;;;;d4s6;s2;s3d12;s4d9;d6s9;d7s8;s7d10;d8s10;s4;d19;s5;w21;s6s22;s7;s20;s8;s24;s25;s25;s9s10;d23;d24;s11s25;s12;s13;s14;s15;s16;s17;s18;s1;s2;s3;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s34;s35;s36;s37;s38;s39;s40;/rC:2.6001,5.5144,0;3.4638,6.0185,0;3.4704,4.0134,0;1.736,-.0012,0;2.599,4.5144,0;.868,1.5138,0;-3.4657,-.9998,0;-2.6004,-2.5037,0;;-1.7306,-1.0025,0;1.7374,1.0057,0;4.3352,5.5175,0;4.343,4.5124,0;.868,-.4978,0;0,1.0057,0;-3.4701,-1.9998,0;-2.6004,-.4986,0;-1.7262,-2.0076,0;2.6026,-.5032,0;3.4761,-.0036,0;1.7331,4.0141,0;1.7335,3.0141,0;.8676,2.5138,0;-4.331,-.4985,0;3.4774,1.0034,0;-2.6048,-3.5037,0;-4.3295,.5015,0;3.8219,1.9422,0;5.2002,.6961,0;-.8653,-.5013,0;.0014,3.0135,0;-5.1978,-.9972,0;2.6052,1.5109,0;5.1989,6.0216,0;5.2099,4.0139,0;.8675,-1.4978,0;-.8675,1.5031,0;-4.3376,-2.4973,0;-2.6003,.5014,0;-.8609,-2.5089,0;2.1666,5.7637,0;3.4622,6.5185,0;3.4699,3.5134,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3,4.264,0;2.1666,2.7643,0;-3.1048,-3.5015,0;-2.1048,-3.506,0;-2.607,-4.0037,0;-3.8295,.5007,0;-4.8295,.5022,0;-4.3287,1.0015,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-1.1159,-.0686,0;-.6147,-.9339,0;5.1965,6.5216,0;5.6424,4.2647,0;1.3004,-1.748,0;-1.2998,1.2518,0;-4.7699,-2.246,0;-2.1673,.7514,0;-.8617,-3.0089,0;
Duplicates	ChEBI192400
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192400.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192400.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192400.sdf