CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4719_t0 (1898)

Formula C₂₈H₃₄O₈

MW 498.57

InChIKey GRJLTYRIUXPFPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 5.4096

PSA 141.36

MR 137.289

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.94787

PM7_Total_Energy_ev -6261.24103

PM7_Electronic_Energy_ev -61435.67989

PM7_Dipole_Debye 6.11967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 488.19

PM7_COSMO_Volue_cubic_ang 596.18

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 3.015367762898779

OPENEYE_Name 2-butanoyl-6-[(8-butanoyl-5,7-dihydroxy-2,2-dimethyl-chromen-6-yl)methyl]-3,5-dihydroxy-4,4-dimethyl-cyclohexa-2,5-dien-1-one

SMILES c12c(c(c(c(c1O)CC3=C(C(C(=C(C3=O)C(=O)CCC)O)(C)C)O)O)C(=O)CCC)OC(C=C2)(C)C

Canonical_SMILES CCCC(=O)C1=C(O)C(C(=C(C1=O)Cc1c(O)c2C=CC(Oc2c(c1O)C(=O)CCC)(C)C)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/h11-12,31-32,34-35H,7-10,13H2,1-6H3

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/h11-12,31-32,34-35H,7-10,13H2,1-6H3

AuxInfo 1/0/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)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;d7;;;d9;d10;s9s10;s2;s9;s8;s11s12;s16;s16;s17;s17;;;s3s10;s14;s15;s22s25;s23s26;d13;d14;d15;s4s16;s5;s6;s11;s12;s7;s8;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;s35;s36;/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;-3.4657,-.9998,0;-1.7306,-1.0025,0;-3.4701,-1.9998,0;-1.7262,-2.0076,0;-2.6004,-.4986,0;.8676,2.5138,0;-4.331,-.4985,0;3.4774,1.0034,0;-2.6004,-2.5037,0;4.0803,2.6463,0;5.2002,.6961,0;-1.9618,-3.2733,0;-3.7299,-3.8404,0;-1.731,4.0129,0;-4.3265,2.5015,0;-.8653,-.5013,0;.0014,3.0135,0;-4.3295,.5015,0;-.8648,3.5132,0;-4.328,1.5015,0;-2.6003,.5014,0;1.7335,3.0141,0;-5.1978,-.9972,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;-4.3376,-2.4973,0;-.212,-2.8849,0;2.6012,-1.0032,0;3.9084,-.2548,0;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;-2.3465,-3.5926,0;-1.577,-2.954,0;-1.6424,-3.658,0;-3.348,-4.1631,0;-4.1118,-3.5177,0;-4.0526,-4.2223,0;-1.4811,4.446,0;-1.9808,3.5798,0;-2.1641,4.2627,0;-4.8265,2.5022,0;-3.8265,2.5007,0;-4.3257,3.0015,0;-.6147,-.9339,0;-1.1159,-.0686,0;-.2484,2.5804,0;.2513,3.4466,0;-3.8295,.5007,0;-4.8295,.5022,0;-1.1146,3.0801,0;-.6149,3.9463,0;-3.828,1.5007,0;-4.828,1.5022,0;1.3004,-1.748,0;-1.2998,1.2518,0;-4.7699,-2.246,0;.2214,-2.6356,0;

Duplicates ChEBI4719_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4719_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4719_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4719_t0.sdf

Formula	C₂₈H₃₄O₈
MW	498.57
InChIKey	GRJLTYRIUXPFPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	5.4096
PSA	141.36
MR	137.289
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.94787
PM7_Total_Energy_ev	-6261.24103
PM7_Electronic_Energy_ev	-61435.67989
PM7_Dipole_Debye	6.11967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	488.19
PM7_COSMO_Volue_cubic_ang	596.18
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	3.015367762898779
OPENEYE_Name	2-butanoyl-6-[(8-butanoyl-5,7-dihydroxy-2,2-dimethyl-chromen-6-yl)methyl]-3,5-dihydroxy-4,4-dimethyl-cyclohexa-2,5-dien-1-one
SMILES	c12c(c(c(c(c1O)CC3=C(C(C(=C(C3=O)C(=O)CCC)O)(C)C)O)O)C(=O)CCC)OC(C=C2)(C)C
Canonical_SMILES	CCCC(=O)C1=C(O)C(C(=C(C1=O)Cc1c(O)c2C=CC(Oc2c(c1O)C(=O)CCC)(C)C)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/h11-12,31-32,34-35H,7-10,13H2,1-6H3
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/h11-12,31-32,34-35H,7-10,13H2,1-6H3
AuxInfo	1/0/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)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;d7;;;d9;d10;s9s10;s2;s9;s8;s11s12;s16;s16;s17;s17;;;s3s10;s14;s15;s22s25;s23s26;d13;d14;d15;s4s16;s5;s6;s11;s12;s7;s8;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;s35;s36;/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;-3.4657,-.9998,0;-1.7306,-1.0025,0;-3.4701,-1.9998,0;-1.7262,-2.0076,0;-2.6004,-.4986,0;.8676,2.5138,0;-4.331,-.4985,0;3.4774,1.0034,0;-2.6004,-2.5037,0;4.0803,2.6463,0;5.2002,.6961,0;-1.9618,-3.2733,0;-3.7299,-3.8404,0;-1.731,4.0129,0;-4.3265,2.5015,0;-.8653,-.5013,0;.0014,3.0135,0;-4.3295,.5015,0;-.8648,3.5132,0;-4.328,1.5015,0;-2.6003,.5014,0;1.7335,3.0141,0;-5.1978,-.9972,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;-4.3376,-2.4973,0;-.212,-2.8849,0;2.6012,-1.0032,0;3.9084,-.2548,0;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;-2.3465,-3.5926,0;-1.577,-2.954,0;-1.6424,-3.658,0;-3.348,-4.1631,0;-4.1118,-3.5177,0;-4.0526,-4.2223,0;-1.4811,4.446,0;-1.9808,3.5798,0;-2.1641,4.2627,0;-4.8265,2.5022,0;-3.8265,2.5007,0;-4.3257,3.0015,0;-.6147,-.9339,0;-1.1159,-.0686,0;-.2484,2.5804,0;.2513,3.4466,0;-3.8295,.5007,0;-4.8295,.5022,0;-1.1146,3.0801,0;-.6149,3.9463,0;-3.828,1.5007,0;-4.828,1.5022,0;1.3004,-1.748,0;-1.2998,1.2518,0;-4.7699,-2.246,0;.2214,-2.6356,0;
Duplicates	ChEBI4719_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4719_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4719_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4719_t0.sdf