CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4719_t1 (1899)

Formula C₂₈H₃₃O₈

MW 497.56

InChIKey ANCKJCCMFSWNJI-RSAILCENNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 4.7828

PSA 138.2

MR 136.391

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -397.27732

PM7_Total_Energy_ev -6250.78269

PM7_Electronic_Energy_ev -65077.92343

PM7_Dipole_Debye 9.86729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.419

PM7_LUMO_Energy_ev 2.11

PM7_COSMO_Area_square_ang 428.04

PM7_COSMO_Volue_cubic_ang 618.74

PM7_Electron_Affinity_ev -2.11

PM7_Ionization_Energy_ev 5.419

PM7_Energy_Gap_ev 7.529

PM7_Global_Hardness_ev 3.7645

PM7_Global_Softness_ev 0.26563952716164163

PM7_Chemical_Potential_ev -1.6545

PM7_Electronigativity_ev 1.6545

PM7_Back_Donation_Energy_ev -0.941125

PM7_Electrophilicity_ev 0.3635768694381724

OPENEYE_Name (6~{R})-2-butanoyl-6-[(8-butanoyl-5,7-dihydroxy-2,2-dimethyl-chromen-6-yl)methyl]-4,4-dimethyl-3,5-dioxo-cyclohexen-1-olate

SMILES c12c(c(c(c(c1O)CC3C(=O)C(C(=O)C(=C3[O-])C(=O)CCC)(C)C)O)C(=O)CCC)OC(C=C2)(C)C

Canonical_SMILES CCCC(=O)C1=C(O)[C@@H](Cc2c(O)c3C=CC(Oc3c(c2O)C(=O)CCC)(C)C)C(=O)C(C1=O)(C)C

InChI 1/C28H34O8/c1-7-9-17(29)19-22(32)15(21(31)14-11-12-27(3,4)36-24(14)19)13-16-23(33)20(18(30)10-8-2)26(35)28(5,6)25(16)34/h11-12,16,31-33H,7-10,13H2,1-6H3/p-1/fC28H33O8/h33h/q-1

InChI_3D 1S/C28H34O8/c1-7-9-17(29)19-22(32)15(21(31)14-11-12-27(3,4)36-24(14)19)13-16-23(33)20(18(30)10-8-2)26(35)28(5,6)25(16)34/h11-12,16,31-33H,7-10,13H2,1-6H3/t16-/m1/s1

AuxInfo 1/1/N:22,23,18,19,20,21,27,28,25,26,7,8,24,1,3,10,14,15,2,9,5,6,13,4,12,11,16,17,30,31,33,34,29,36,35,32/E:(3,4)(5,6)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;d7;;;s9;s10;d9s10;s2;s9;s8;s11s12;s16;s16;s17;s17;;;s3s10;s14;s15;s22s25;s23s26;s13;d14;d15;s4s16;s5;s6;d11;d12;s7;s8;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s34;/rC:1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-4.0068,-1.9807,0;-2.3796,-1.3784,0;-4.3566,-1.0439,0;-2.7229,-.4337,0;-3.0216,-2.1519,0;.8674,3.2638,0;-4.6455,-2.7502,0;3.4774,1.0034,0;-3.7146,-.2704,0;4.0803,2.6463,0;5.2002,.6961,0;-5.2366,.5935,0;-3.3814,.6725,0;-1.7312,4.7629,0;-3.6043,-5.5637,0;-.8653,-.5013,0;.0012,3.7635,0;-4.2984,-3.688,0;-.865,4.2632,0;-3.9513,-4.6259,0;-2.6759,-3.0903,0;1.7332,3.7641,0;-5.6312,-2.5819,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;-5.3426,-.8769,0;-2.0842,.3358,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.0569,-1.7604,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-5.4834,.1586,0;-4.9898,1.0283,0;-5.6714,.8403,0;-3.8528,.8391,0;-2.91,.5058,0;-3.2148,1.1439,0;-1.4814,5.196,0;-1.9811,4.3298,0;-2.1643,5.0127,0;-3.1354,-5.3902,0;-4.0732,-5.7373,0;-3.4307,-6.0326,0;-.6147,-.9339,0;-1.1159,-.0686,0;-.2487,3.3304,0;.251,4.1966,0;-3.8295,-3.5145,0;-4.7673,-3.8616,0;-1.1149,3.8301,0;-.6152,4.6963,0;-4.4203,-4.7994,0;-3.4824,-4.4524,0;1.3004,-1.748,0;-.869,2.0031,0;

Duplicates ChEBI4719_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4719_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4719_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4719_t1.sdf

Formula	C₂₈H₃₃O₈
MW	497.56
InChIKey	ANCKJCCMFSWNJI-RSAILCENNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	4.7828
PSA	138.2
MR	136.391
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-397.27732
PM7_Total_Energy_ev	-6250.78269
PM7_Electronic_Energy_ev	-65077.92343
PM7_Dipole_Debye	9.86729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.419
PM7_LUMO_Energy_ev	2.11
PM7_COSMO_Area_square_ang	428.04
PM7_COSMO_Volue_cubic_ang	618.74
PM7_Electron_Affinity_ev	-2.11
PM7_Ionization_Energy_ev	5.419
PM7_Energy_Gap_ev	7.529
PM7_Global_Hardness_ev	3.7645
PM7_Global_Softness_ev	0.26563952716164163
PM7_Chemical_Potential_ev	-1.6545
PM7_Electronigativity_ev	1.6545
PM7_Back_Donation_Energy_ev	-0.941125
PM7_Electrophilicity_ev	0.3635768694381724
OPENEYE_Name	(6~{R})-2-butanoyl-6-[(8-butanoyl-5,7-dihydroxy-2,2-dimethyl-chromen-6-yl)methyl]-4,4-dimethyl-3,5-dioxo-cyclohexen-1-olate
SMILES	c12c(c(c(c(c1O)CC3C(=O)C(C(=O)C(=C3[O-])C(=O)CCC)(C)C)O)C(=O)CCC)OC(C=C2)(C)C
Canonical_SMILES	CCCC(=O)C1=C(O)[C@@H](Cc2c(O)c3C=CC(Oc3c(c2O)C(=O)CCC)(C)C)C(=O)C(C1=O)(C)C
InChI	1/C28H34O8/c1-7-9-17(29)19-22(32)15(21(31)14-11-12-27(3,4)36-24(14)19)13-16-23(33)20(18(30)10-8-2)26(35)28(5,6)25(16)34/h11-12,16,31-33H,7-10,13H2,1-6H3/p-1/fC28H33O8/h33h/q-1
InChI_3D	1S/C28H34O8/c1-7-9-17(29)19-22(32)15(21(31)14-11-12-27(3,4)36-24(14)19)13-16-23(33)20(18(30)10-8-2)26(35)28(5,6)25(16)34/h11-12,16,31-33H,7-10,13H2,1-6H3/t16-/m1/s1
AuxInfo	1/1/N:22,23,18,19,20,21,27,28,25,26,7,8,24,1,3,10,14,15,2,9,5,6,13,4,12,11,16,17,30,31,33,34,29,36,35,32/E:(3,4)(5,6)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;d7;;;s9;s10;d9s10;s2;s9;s8;s11s12;s16;s16;s17;s17;;;s3s10;s14;s15;s22s25;s23s26;s13;d14;d15;s4s16;s5;s6;d11;d12;s7;s8;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s34;/rC:1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-4.0068,-1.9807,0;-2.3796,-1.3784,0;-4.3566,-1.0439,0;-2.7229,-.4337,0;-3.0216,-2.1519,0;.8674,3.2638,0;-4.6455,-2.7502,0;3.4774,1.0034,0;-3.7146,-.2704,0;4.0803,2.6463,0;5.2002,.6961,0;-5.2366,.5935,0;-3.3814,.6725,0;-1.7312,4.7629,0;-3.6043,-5.5637,0;-.8653,-.5013,0;.0012,3.7635,0;-4.2984,-3.688,0;-.865,4.2632,0;-3.9513,-4.6259,0;-2.6759,-3.0903,0;1.7332,3.7641,0;-5.6312,-2.5819,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;-5.3426,-.8769,0;-2.0842,.3358,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.0569,-1.7604,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-5.4834,.1586,0;-4.9898,1.0283,0;-5.6714,.8403,0;-3.8528,.8391,0;-2.91,.5058,0;-3.2148,1.1439,0;-1.4814,5.196,0;-1.9811,4.3298,0;-2.1643,5.0127,0;-3.1354,-5.3902,0;-4.0732,-5.7373,0;-3.4307,-6.0326,0;-.6147,-.9339,0;-1.1159,-.0686,0;-.2487,3.3304,0;.251,4.1966,0;-3.8295,-3.5145,0;-4.7673,-3.8616,0;-1.1149,3.8301,0;-.6152,4.6963,0;-4.4203,-4.7994,0;-3.4824,-4.4524,0;1.3004,-1.748,0;-.869,2.0031,0;
Duplicates	ChEBI4719_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4719_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4719_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4719_t1.sdf