CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13567_t0 (11328)

Formula C₂₄H₃₀O₈

MW 446.5

InChIKey GAHOBHHMYUYJDT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 13

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 1.88

logP 4.234

PSA 141.36

MR 119.66

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.94256

PM7_Total_Energy_ev -5715.4424

PM7_Electronic_Energy_ev -51694.63917

PM7_Dipole_Debye 10.02643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 441.71

PM7_COSMO_Volue_cubic_ang 537.67

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 2.7446925197794294

OPENEYE_Name 2-butanoyl-6-[(3-butanoyl-2,4-dihydroxy-6-methoxy-phenyl)methyl]-3,5-dihydroxy-4,4-dimethyl-cyclohexa-2,5-dien-1-one

SMILES c1c(c(c(c(c1OC)CC2=C(C(C(=C(C2=O)C(=O)CCC)O)(C)C)O)O)C(=O)CCC)O

Canonical_SMILES CCCC(=O)C1=C(O)C(C(=C(C1=O)Cc1c(OC)cc(c(c1O)C(=O)CCC)O)O)(C)C

InChI 1/C24H30O8/c1-6-8-14(25)18-16(27)11-17(32-5)12(20(18)28)10-13-21(29)19(15(26)9-7-2)23(31)24(3,4)22(13)30/h11,27-28,30-31H,6-10H2,1-5H3

InChI_3D 1S/C24H30O8/c1-6-8-14(25)18-16(27)11-17(32-5)12(20(18)28)10-13-21(29)19(15(26)9-7-2)23(31)24(3,4)22(13)30/h11,27-28,30-31H,6-10H2,1-5H3

AuxInfo 1/0/N:17,18,15,16,19,23,24,21,22,20,1,3,8,12,13,4,5,2,7,6,11,10,9,14,26,27,28,29,25,31,30,32/E:(3,4)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;d7;d8;s7s8;s2;s7;s9s10;s14;s14;;;;s3s8;s12;s13;s17s21;s18s22;d11;d12;d13;s4;s6;s9;s10;s5s19;s1;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;s30;s31;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;3.47,4.0003,0;2.6025,2.4976,0;4.3375,3.5028,0;3.47,1.9899,0;2.6025,3.5028,0;-1.735,2.0001,0;3.47,5.0003,0;4.3375,2.4976,0;4.9425,.8555,0;5.322,2.6732,0;-4.3286,.4925,0;6.0681,6.5003,0;1.7313,-1.0038,0;1.735,2.0001,0;-2.5995,1.4976,0;4.336,5.5003,0;-3.4641,.995,0;5.202,6.0003,0;1.7372,4.004,0;-1.7379,3.0001,0;2.604,5.5003,0;-1.7328,-.0038,0;0,3.0104,0;5.8518,4.38,0;3.47,.9899,0;1.7328,-.0038,0;0,-.5,0;5.4117,1.0283,0;4.4733,.6826,0;5.1153,.3863,0;5.4097,2.1809,0;5.2342,3.1654,0;5.8142,2.761,0;-4.5799,.9248,0;-4.0774,.0602,0;-4.7609,.2412,0;6.3181,6.0673,0;5.8181,6.9333,0;6.5011,6.7503,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.9837,1.5664,0;1.4863,2.4339,0;-2.8508,1.9299,0;-2.3483,1.0653,0;4.586,5.0673,0;4.086,5.9333,0;-3.2128,.5628,0;-3.7154,1.4273,0;4.952,6.4333,0;5.452,5.5673,0;-1.7321,-.5038,0;-.433,3.2604,0;6.2851,4.1306,0;3.037,.7399,0;

Duplicates DB13567_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13567_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13567_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13567_t0.sdf

Formula	C₂₄H₃₀O₈
MW	446.5
InChIKey	GAHOBHHMYUYJDT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	13
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	1.88
logP	4.234
PSA	141.36
MR	119.66
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.94256
PM7_Total_Energy_ev	-5715.4424
PM7_Electronic_Energy_ev	-51694.63917
PM7_Dipole_Debye	10.02643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	441.71
PM7_COSMO_Volue_cubic_ang	537.67
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	2.7446925197794294
OPENEYE_Name	2-butanoyl-6-[(3-butanoyl-2,4-dihydroxy-6-methoxy-phenyl)methyl]-3,5-dihydroxy-4,4-dimethyl-cyclohexa-2,5-dien-1-one
SMILES	c1c(c(c(c(c1OC)CC2=C(C(C(=C(C2=O)C(=O)CCC)O)(C)C)O)O)C(=O)CCC)O
Canonical_SMILES	CCCC(=O)C1=C(O)C(C(=C(C1=O)Cc1c(OC)cc(c(c1O)C(=O)CCC)O)O)(C)C
InChI	1/C24H30O8/c1-6-8-14(25)18-16(27)11-17(32-5)12(20(18)28)10-13-21(29)19(15(26)9-7-2)23(31)24(3,4)22(13)30/h11,27-28,30-31H,6-10H2,1-5H3
InChI_3D	1S/C24H30O8/c1-6-8-14(25)18-16(27)11-17(32-5)12(20(18)28)10-13-21(29)19(15(26)9-7-2)23(31)24(3,4)22(13)30/h11,27-28,30-31H,6-10H2,1-5H3
AuxInfo	1/0/N:17,18,15,16,19,23,24,21,22,20,1,3,8,12,13,4,5,2,7,6,11,10,9,14,26,27,28,29,25,31,30,32/E:(3,4)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;d7;d8;s7s8;s2;s7;s9s10;s14;s14;;;;s3s8;s12;s13;s17s21;s18s22;d11;d12;d13;s4;s6;s9;s10;s5s19;s1;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;s30;s31;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;3.47,4.0003,0;2.6025,2.4976,0;4.3375,3.5028,0;3.47,1.9899,0;2.6025,3.5028,0;-1.735,2.0001,0;3.47,5.0003,0;4.3375,2.4976,0;4.9425,.8555,0;5.322,2.6732,0;-4.3286,.4925,0;6.0681,6.5003,0;1.7313,-1.0038,0;1.735,2.0001,0;-2.5995,1.4976,0;4.336,5.5003,0;-3.4641,.995,0;5.202,6.0003,0;1.7372,4.004,0;-1.7379,3.0001,0;2.604,5.5003,0;-1.7328,-.0038,0;0,3.0104,0;5.8518,4.38,0;3.47,.9899,0;1.7328,-.0038,0;0,-.5,0;5.4117,1.0283,0;4.4733,.6826,0;5.1153,.3863,0;5.4097,2.1809,0;5.2342,3.1654,0;5.8142,2.761,0;-4.5799,.9248,0;-4.0774,.0602,0;-4.7609,.2412,0;6.3181,6.0673,0;5.8181,6.9333,0;6.5011,6.7503,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.9837,1.5664,0;1.4863,2.4339,0;-2.8508,1.9299,0;-2.3483,1.0653,0;4.586,5.0673,0;4.086,5.9333,0;-3.2128,.5628,0;-3.7154,1.4273,0;4.952,6.4333,0;5.452,5.5673,0;-1.7321,-.5038,0;-.433,3.2604,0;6.2851,4.1306,0;3.037,.7399,0;
Duplicates	DB13567_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13567_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13567_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13567_t0.sdf