CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8899 (3991)

Formula C₃₀H₂₈O₈

MW 516.55

InChIKey DEZFNHCVIZBHBI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.6

logP 5.3967

PSA 144.52

MR 145.098

ABS 0.55

Solubility poorly

Aggregator Fail

PM7_Heat_of_Formation_kcal_per_mol -278.15507

PM7_Total_Energy_ev -6425.07788

PM7_Electronic_Energy_ev -61244.53827

PM7_Dipole_Debye 6.53154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 500.76

PM7_COSMO_Volue_cubic_ang 588.98

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 2.72520409459296

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-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)c2c3c(c(c(c2O)Cc4c(c(c(c(c4O)C)O)C(=O)C)O)O)C=CC(O3)(C)C

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/c1ccccc1

InChI 1/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3

InChI_3D 1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+

AuxInfo 1/0/N:26,27,28,29,1,2,3,4,5,21,22,19,20,30,10,24,7,6,12,11,23,9,8,18,16,14,17,15,13,25,32,31,38,36,34,37,35,33/E:(3,4)(6,7)(8,9)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;;;;d6s8;s6d11;d8s11;d9s10;s9d12;d10s12;s6;d19;s7;w21;s8s22;s9;s20;s10;s24;s25;s25;s11s12;d23;d24;s13s25;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s34;s35;s36;s37;s38;/rC:4.3397,5.5202,0;4.343,4.5202,0;3.4749,6.0224,0;3.4726,4.0173,0;2.6046,5.5195,0;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;.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;.8675,-1.4978,0;-.8675,1.5031,0;-4.3376,-2.4973,0;-2.6003,.5014,0;-.8609,-2.5089,0;4.7726,5.7704,0;4.7764,4.271,0;3.4755,6.5224,0;3.4743,3.5173,0;2.1722,5.7707,0;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;1.3004,-1.748,0;-1.2998,1.2518,0;-4.7699,-2.246,0;-2.1673,.7514,0;-.8617,-3.0089,0;

Duplicates ChEBI8899;ChEBI92065

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8899.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8899.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8899.sdf

Formula	C₃₀H₂₈O₈
MW	516.55
InChIKey	DEZFNHCVIZBHBI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.6
logP	5.3967
PSA	144.52
MR	145.098
ABS	0.55
Solubility	poorly
Aggregator	Fail
PM7_Heat_of_Formation_kcal_per_mol	-278.15507
PM7_Total_Energy_ev	-6425.07788
PM7_Electronic_Energy_ev	-61244.53827
PM7_Dipole_Debye	6.53154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	500.76
PM7_COSMO_Volue_cubic_ang	588.98
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	2.72520409459296
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-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2c3c(c(c(c2O)Cc4c(c(c(c(c4O)C)O)C(=O)C)O)O)C=CC(O3)(C)C
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/c1ccccc1
InChI	1/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3
InChI_3D	1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+
AuxInfo	1/0/N:26,27,28,29,1,2,3,4,5,21,22,19,20,30,10,24,7,6,12,11,23,9,8,18,16,14,17,15,13,25,32,31,38,36,34,37,35,33/E:(3,4)(6,7)(8,9)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;;;;d6s8;s6d11;d8s11;d9s10;s9d12;d10s12;s6;d19;s7;w21;s8s22;s9;s20;s10;s24;s25;s25;s11s12;d23;d24;s13s25;s14;s15;s16;s17;s18;s1;s2;s3;s4;s5;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s34;s35;s36;s37;s38;/rC:4.3397,5.5202,0;4.343,4.5202,0;3.4749,6.0224,0;3.4726,4.0173,0;2.6046,5.5195,0;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;.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;.8675,-1.4978,0;-.8675,1.5031,0;-4.3376,-2.4973,0;-2.6003,.5014,0;-.8609,-2.5089,0;4.7726,5.7704,0;4.7764,4.271,0;3.4755,6.5224,0;3.4743,3.5173,0;2.1722,5.7707,0;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;1.3004,-1.748,0;-1.2998,1.2518,0;-4.7699,-2.246,0;-2.1673,.7514,0;-.8617,-3.0089,0;
Duplicates	ChEBI8899;ChEBI92065
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8899.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8899.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8899.sdf