CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192467 (106065)

Formula C₃₀H₂₈O₉

MW 532.55

InChIKey OFKHJNZDWNKYOY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.18

logP 4.8647

PSA 153.75

MR 147.087

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.40768

PM7_Total_Energy_ev -6718.96059

PM7_Electronic_Energy_ev -64183.95959

PM7_Dipole_Debye 5.30226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 485.72

PM7_COSMO_Volue_cubic_ang 642.57

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 2.996175981308411

OPENEYE_Name [(~{Z})-4-[3-[(~{E})-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxy-phenyl]-2-methyl-but-2-enyl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OCC(=CCc2c(ccc(c2O)C(=O)C=Cc3ccc(cc3O)O)O)C)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)OC/C(=CCc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(cc2O)O)/C)ccc1O

InChI 1/C30H28O9/c1-18(17-39-29(36)14-5-19-4-11-26(34)28(15-19)38-2)3-9-22-25(33)13-10-23(30(22)37)24(32)12-7-20-6-8-21(31)16-27(20)35/h3-8,10-16,31,33-35,37H,9,17H2,1-2H3

InChI_3D 1S/C30H28O9/c1-18(17-39-29(36)14-5-19-4-11-26(34)28(15-19)38-2)3-9-22-25(33)13-10-23(30(22)37)24(32)12-7-20-6-8-21(31)16-27(20)35/h3-8,10-16,31,33-35,37H,9,17H2,1-2H3/b12-7+,14-5+,18-3-

AuxInfo 1/0/N:27,28,23,1,19,2,20,5,29,3,4,22,6,21,7,8,30,25,9,10,13,12,11,24,14,15,17,16,26,18,33,31,34,35,36,32,37,38,39/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;s1d7;s2;s3;;s5d8;s6d12;s4;s7d15;s8d10;d11s12;s9;s10;w19;w20;;s11s22;w23;s21;s25;;s12s23;s25;d24;d26;s13;s14;s15;s17;s18;s16s28;s26s30;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;s34;s35;s36;s37;/rC:;8.6415,6.9964,0;6.9258,3.9939,0;-.8675,.4975,0;8.637,7.9964,0;6.062,3.49,0;.8675,1.5027,0;10.3721,8.0092,0;.8675,.4975,0;9.5158,6.5002,0;7.7971,3.4926,0;6.9318,1.9887,0;9.4979,8.5053,0;6.0606,2.49,0;-.8675,1.5027,0;0,2.0104,0;10.3855,7.0041,0;7.8045,2.4874,0;1.7328,-.0038,0;9.5202,5.5002,0;2.5995,.495,0;8.6564,4.9964,0;6.9289,-.0113,0;8.6609,3.9964,0;6.0622,-.51,0;3.4648,-.0063,0;6.0607,-1.51,0;.866,3.5104,0;6.9304,.9887,0;5.1969,-.0088,0;9.5291,3.5003,0;3.4634,-1.0063,0;9.4891,9.5053,0;5.1946,1.99,0;-1.735,2.0001,0;11.2552,6.5105,0;8.6713,1.9887,0;0,3.0104,0;4.3316,.4925,0;0,-.5,0;8.21,6.7438,0;6.9243,4.4939,0;-1.3001,.2469,0;8.2022,8.2432,0;5.6286,3.7394,0;1.3012,1.7514,0;10.8025,8.2636,0;1.7321,-.5038,0;9.9543,5.2522,0;2.6003,.995,0;8.2223,5.2445,0;7.3616,-.2619,0;6.5607,-1.5108,0;5.5607,-1.5093,0;6.06,-2.01,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;7.4304,.988,0;6.4304,.9894,0;4.9463,-.4414,0;5.4475,.4239,0;9.9198,9.7591,0;5.1946,1.49,0;-2.1673,1.7489,0;11.2589,6.0106,0;9.1039,2.2394,0;

Duplicates ChEBI192467

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192467.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192467.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192467.sdf

Formula	C₃₀H₂₈O₉
MW	532.55
InChIKey	OFKHJNZDWNKYOY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.18
logP	4.8647
PSA	153.75
MR	147.087
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.40768
PM7_Total_Energy_ev	-6718.96059
PM7_Electronic_Energy_ev	-64183.95959
PM7_Dipole_Debye	5.30226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	485.72
PM7_COSMO_Volue_cubic_ang	642.57
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	2.996175981308411
OPENEYE_Name	[(~{Z})-4-[3-[(~{E})-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxy-phenyl]-2-methyl-but-2-enyl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OCC(=CCc2c(ccc(c2O)C(=O)C=Cc3ccc(cc3O)O)O)C)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)OC/C(=CCc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(cc2O)O)/C)ccc1O
InChI	1/C30H28O9/c1-18(17-39-29(36)14-5-19-4-11-26(34)28(15-19)38-2)3-9-22-25(33)13-10-23(30(22)37)24(32)12-7-20-6-8-21(31)16-27(20)35/h3-8,10-16,31,33-35,37H,9,17H2,1-2H3
InChI_3D	1S/C30H28O9/c1-18(17-39-29(36)14-5-19-4-11-26(34)28(15-19)38-2)3-9-22-25(33)13-10-23(30(22)37)24(32)12-7-20-6-8-21(31)16-27(20)35/h3-8,10-16,31,33-35,37H,9,17H2,1-2H3/b12-7+,14-5+,18-3-
AuxInfo	1/0/N:27,28,23,1,19,2,20,5,29,3,4,22,6,21,7,8,30,25,9,10,13,12,11,24,14,15,17,16,26,18,33,31,34,35,36,32,37,38,39/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;s1d7;s2;s3;;s5d8;s6d12;s4;s7d15;s8d10;d11s12;s9;s10;w19;w20;;s11s22;w23;s21;s25;;s12s23;s25;d24;d26;s13;s14;s15;s17;s18;s16s28;s26s30;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;s34;s35;s36;s37;/rC:;8.6415,6.9964,0;6.9258,3.9939,0;-.8675,.4975,0;8.637,7.9964,0;6.062,3.49,0;.8675,1.5027,0;10.3721,8.0092,0;.8675,.4975,0;9.5158,6.5002,0;7.7971,3.4926,0;6.9318,1.9887,0;9.4979,8.5053,0;6.0606,2.49,0;-.8675,1.5027,0;0,2.0104,0;10.3855,7.0041,0;7.8045,2.4874,0;1.7328,-.0038,0;9.5202,5.5002,0;2.5995,.495,0;8.6564,4.9964,0;6.9289,-.0113,0;8.6609,3.9964,0;6.0622,-.51,0;3.4648,-.0063,0;6.0607,-1.51,0;.866,3.5104,0;6.9304,.9887,0;5.1969,-.0088,0;9.5291,3.5003,0;3.4634,-1.0063,0;9.4891,9.5053,0;5.1946,1.99,0;-1.735,2.0001,0;11.2552,6.5105,0;8.6713,1.9887,0;0,3.0104,0;4.3316,.4925,0;0,-.5,0;8.21,6.7438,0;6.9243,4.4939,0;-1.3001,.2469,0;8.2022,8.2432,0;5.6286,3.7394,0;1.3012,1.7514,0;10.8025,8.2636,0;1.7321,-.5038,0;9.9543,5.2522,0;2.6003,.995,0;8.2223,5.2445,0;7.3616,-.2619,0;6.5607,-1.5108,0;5.5607,-1.5093,0;6.06,-2.01,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;7.4304,.988,0;6.4304,.9894,0;4.9463,-.4414,0;5.4475,.4239,0;9.9198,9.7591,0;5.1946,1.49,0;-2.1673,1.7489,0;11.2589,6.0106,0;9.1039,2.2394,0;
Duplicates	ChEBI192467
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192467.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192467.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192467.sdf