CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191720 (105481)

Formula C₂₅H₂₈O₈

MW 456.49

InChIKey AATISISCRVORPT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 4.2822

PSA 119.36

MR 122.647

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.94413

PM7_Total_Energy_ev -5809.04209

PM7_Electronic_Energy_ev -53135.57782

PM7_Dipole_Debye 3.1014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -1.691

PM7_COSMO_Area_square_ang 444.89

PM7_COSMO_Volue_cubic_ang 558.95

PM7_Electron_Affinity_ev 1.691

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -5.561

PM7_Electronigativity_ev 5.561

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 3.9954419896640827

OPENEYE_Name methyl 2,4-dihydroxy-6-[2-methoxy-4,5-bis(3-methylbut-2-enyl)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]oxy-benzoate

SMILES c1c(cc(c(c1O)C(=O)OC)OC2=C(C(=O)C(=C(C2=O)CC=C(C)C)CC=C(C)C)OC)O

Canonical_SMILES COC1=C(Oc2cc(O)cc(c2C(=O)OC)O)C(=O)C(=C(C1=O)CC=C(C)C)CC=C(C)C

InChI 1/C25H28O8/c1-13(2)7-9-16-17(10-8-14(3)4)22(29)24(23(31-5)21(16)28)33-19-12-15(26)11-18(27)20(19)25(30)32-6/h7-8,11-12,26-27H,9-10H2,1-6H3

InChI_3D 1S/C25H28O8/c1-13(2)7-9-16-17(10-8-14(3)4)22(29)24(23(31-5)21(16)28)33-19-12-15(26)11-18(27)20(19)25(30)32-6/h7-8,11-12,26-27H,9-10H2,1-6H3

AuxInfo 1/0/N:20,21,18,19,22,23,14,13,25,24,1,2,17,16,4,8,7,5,6,3,12,11,10,9,15,29,30,27,26,28,32,33,31/E:(1,2)(3,4)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;d9;s7s9;s8s10;;;s3;d13;d14;s16;s16;s17;s17;;;s7s13;s8s14;d11;d12;d15;s4;s5;s6s9;s10s22;s15s23;s1;s2;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.601,4.2579,0;-2.6025,5.2631,0;-.866,4.2604,0;-.8675,5.2656,0;-1.7328,3.7616,0;-1.7357,5.772,0;-4.3302,3.2529,0;-4.9901,6.6276,0;1.735,2.0001,0;-4.3273,2.2529,0;-5.8539,6.1238,0;-5.1918,1.7504,0;-3.4598,1.7554,0;-6.7221,6.62,0;-5.8495,5.1238,0;.0008,6.7643,0;2.6054,3.4976,0;-3.4656,3.7554,0;-4.1219,6.1314,0;-1.7314,2.7616,0;-1.7372,6.772,0;2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.7604,0;-.0007,5.7643,0;1.7379,3.0001,0;0,-.5,0;-1.3012,1.7514,0;-4.7639,3.5016,0;-4.9923,7.1276,0;-5.4431,2.1826,0;-4.9406,1.3181,0;-5.6241,1.4991,0;-3.7085,1.3216,0;-3.211,2.1891,0;-3.0261,1.5066,0;-6.474,7.0541,0;-6.9702,6.1859,0;-7.1562,6.8681,0;-6.3495,5.1216,0;-5.3495,5.126,0;-5.8473,4.6238,0;-.4992,6.765,0;.0015,7.2643,0;.5008,6.7635,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-3.7169,4.1877,0;-3.2143,3.3231,0;-3.8738,6.5655,0;-4.37,5.6973,0;-1.7321,-.5038,0;2.1662,.2456,0;

Duplicates ChEBI191720

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191720.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191720.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191720.sdf

Formula	C₂₅H₂₈O₈
MW	456.49
InChIKey	AATISISCRVORPT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	4.2822
PSA	119.36
MR	122.647
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.94413
PM7_Total_Energy_ev	-5809.04209
PM7_Electronic_Energy_ev	-53135.57782
PM7_Dipole_Debye	3.1014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-1.691
PM7_COSMO_Area_square_ang	444.89
PM7_COSMO_Volue_cubic_ang	558.95
PM7_Electron_Affinity_ev	1.691
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-5.561
PM7_Electronigativity_ev	5.561
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	3.9954419896640827
OPENEYE_Name	methyl 2,4-dihydroxy-6-[2-methoxy-4,5-bis(3-methylbut-2-enyl)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]oxy-benzoate
SMILES	c1c(cc(c(c1O)C(=O)OC)OC2=C(C(=O)C(=C(C2=O)CC=C(C)C)CC=C(C)C)OC)O
Canonical_SMILES	COC1=C(Oc2cc(O)cc(c2C(=O)OC)O)C(=O)C(=C(C1=O)CC=C(C)C)CC=C(C)C
InChI	1/C25H28O8/c1-13(2)7-9-16-17(10-8-14(3)4)22(29)24(23(31-5)21(16)28)33-19-12-15(26)11-18(27)20(19)25(30)32-6/h7-8,11-12,26-27H,9-10H2,1-6H3
InChI_3D	1S/C25H28O8/c1-13(2)7-9-16-17(10-8-14(3)4)22(29)24(23(31-5)21(16)28)33-19-12-15(26)11-18(27)20(19)25(30)32-6/h7-8,11-12,26-27H,9-10H2,1-6H3
AuxInfo	1/0/N:20,21,18,19,22,23,14,13,25,24,1,2,17,16,4,8,7,5,6,3,12,11,10,9,15,29,30,27,26,28,32,33,31/E:(1,2)(3,4)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;d9;s7s9;s8s10;;;s3;d13;d14;s16;s16;s17;s17;;;s7s13;s8s14;d11;d12;d15;s4;s5;s6s9;s10s22;s15s23;s1;s2;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.601,4.2579,0;-2.6025,5.2631,0;-.866,4.2604,0;-.8675,5.2656,0;-1.7328,3.7616,0;-1.7357,5.772,0;-4.3302,3.2529,0;-4.9901,6.6276,0;1.735,2.0001,0;-4.3273,2.2529,0;-5.8539,6.1238,0;-5.1918,1.7504,0;-3.4598,1.7554,0;-6.7221,6.62,0;-5.8495,5.1238,0;.0008,6.7643,0;2.6054,3.4976,0;-3.4656,3.7554,0;-4.1219,6.1314,0;-1.7314,2.7616,0;-1.7372,6.772,0;2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.7604,0;-.0007,5.7643,0;1.7379,3.0001,0;0,-.5,0;-1.3012,1.7514,0;-4.7639,3.5016,0;-4.9923,7.1276,0;-5.4431,2.1826,0;-4.9406,1.3181,0;-5.6241,1.4991,0;-3.7085,1.3216,0;-3.211,2.1891,0;-3.0261,1.5066,0;-6.474,7.0541,0;-6.9702,6.1859,0;-7.1562,6.8681,0;-6.3495,5.1216,0;-5.3495,5.126,0;-5.8473,4.6238,0;-.4992,6.765,0;.0015,7.2643,0;.5008,6.7635,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-3.7169,4.1877,0;-3.2143,3.3231,0;-3.8738,6.5655,0;-4.37,5.6973,0;-1.7321,-.5038,0;2.1662,.2456,0;
Duplicates	ChEBI191720
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191720.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191720.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191720.sdf