CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13567_t1 (11329)

Formula C₂₄H₂₉O₈

MW 445.49

InChIKey YQRRDBWQFGCXJT-MFFLFCNONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 12

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 2.1

logP 3.6072

PSA 138.2

MR 118.762

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.54294

PM7_Total_Energy_ev -5704.41881

PM7_Electronic_Energy_ev -53604.17484

PM7_Dipole_Debye 11.18339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.878

PM7_LUMO_Energy_ev 1.708

PM7_COSMO_Area_square_ang 396.82

PM7_COSMO_Volue_cubic_ang 548.22

PM7_Electron_Affinity_ev -1.708

PM7_Ionization_Energy_ev 4.878

PM7_Energy_Gap_ev 6.586

PM7_Global_Hardness_ev 3.293

PM7_Global_Softness_ev 0.30367446097783174

PM7_Chemical_Potential_ev -1.585

PM7_Electronigativity_ev 1.585

PM7_Back_Donation_Energy_ev -0.82325

PM7_Electrophilicity_ev 0.3814492863650167

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

SMILES c1c(c(c(c(c1OC)CC2C(=O)C(C(=O)C(=C2[O-])C(=O)CCC)(C)C)O)C(=O)CCC)O

Canonical_SMILES CCCC(=O)C1=C(O)[C@@H](Cc2c(OC)cc(c(c2O)C(=O)CCC)O)C(=O)C(C1=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/h11,13,27-29H,6-10H2,1-5H3/p-1/fC24H29O8/h29h/q-1

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/h11,13,27-29H,6-10H2,1-5H3/t13-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;s8;d7s8;s2;s7;s9s10;s14;s14;;;;s3s8;s12;s13;s17s21;s18s22;s11;d12;d13;s4;s6;d9;d10;s5s19;s1;s8;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;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;4.59,3.9768,0;3.2531,2.8707,0;3.9547,4.7491,0;2.6078,3.6413,0;4.2442,3.0384,0;-1.735,2.0001,0;5.576,4.1436,0;2.9636,4.5813,0;2.9791,6.3313,0;1.2436,4.9039,0;-4.3286,.4925,0;6.6214,6.9556,0;1.7313,-1.0038,0;1.735,2.0001,0;-2.5995,1.4976,0;5.9245,5.0809,0;-3.4641,.995,0;6.2729,6.0182,0;4.8828,2.2689,0;-1.7379,3.0001,0;6.2135,3.3732,0;-1.7328,-.0038,0;0,3.0104,0;4.3046,5.6859,0;1.6218,3.4744,0;1.7328,-.0038,0;0,-.5,0;3.4218,2.4,0;3.4791,6.3268,0;2.4791,6.3357,0;2.9835,6.8313,0;1.1514,4.4124,0;1.3357,5.3953,0;.7521,4.996,0;-4.5799,.9248,0;-4.0774,.0602,0;-4.7609,.2412,0;6.1528,7.1298,0;7.0901,6.7813,0;6.7957,7.4242,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.4863,2.4339,0;1.9837,1.5664,0;-2.8508,1.9299,0;-2.3483,1.0653,0;5.4558,5.2552,0;6.3931,4.9067,0;-3.2128,.5628,0;-3.7154,1.4273,0;6.7416,5.844,0;5.8043,6.1925,0;-1.7321,-.5038,0;-.433,3.2604,0;

Duplicates DB13567_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13567_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13567_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13567_t1.sdf

Formula	C₂₄H₂₉O₈
MW	445.49
InChIKey	YQRRDBWQFGCXJT-MFFLFCNONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	12
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	2.1
logP	3.6072
PSA	138.2
MR	118.762
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.54294
PM7_Total_Energy_ev	-5704.41881
PM7_Electronic_Energy_ev	-53604.17484
PM7_Dipole_Debye	11.18339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.878
PM7_LUMO_Energy_ev	1.708
PM7_COSMO_Area_square_ang	396.82
PM7_COSMO_Volue_cubic_ang	548.22
PM7_Electron_Affinity_ev	-1.708
PM7_Ionization_Energy_ev	4.878
PM7_Energy_Gap_ev	6.586
PM7_Global_Hardness_ev	3.293
PM7_Global_Softness_ev	0.30367446097783174
PM7_Chemical_Potential_ev	-1.585
PM7_Electronigativity_ev	1.585
PM7_Back_Donation_Energy_ev	-0.82325
PM7_Electrophilicity_ev	0.3814492863650167
OPENEYE_Name	(6~{R})-2-butanoyl-6-[(3-butanoyl-2,4-dihydroxy-6-methoxy-phenyl)methyl]-4,4-dimethyl-3,5-dioxo-cyclohexen-1-olate
SMILES	c1c(c(c(c(c1OC)CC2C(=O)C(C(=O)C(=C2[O-])C(=O)CCC)(C)C)O)C(=O)CCC)O
Canonical_SMILES	CCCC(=O)C1=C(O)[C@@H](Cc2c(OC)cc(c(c2O)C(=O)CCC)O)C(=O)C(C1=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/h11,13,27-29H,6-10H2,1-5H3/p-1/fC24H29O8/h29h/q-1
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/h11,13,27-29H,6-10H2,1-5H3/t13-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;s8;d7s8;s2;s7;s9s10;s14;s14;;;;s3s8;s12;s13;s17s21;s18s22;s11;d12;d13;s4;s6;d9;d10;s5s19;s1;s8;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;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;4.59,3.9768,0;3.2531,2.8707,0;3.9547,4.7491,0;2.6078,3.6413,0;4.2442,3.0384,0;-1.735,2.0001,0;5.576,4.1436,0;2.9636,4.5813,0;2.9791,6.3313,0;1.2436,4.9039,0;-4.3286,.4925,0;6.6214,6.9556,0;1.7313,-1.0038,0;1.735,2.0001,0;-2.5995,1.4976,0;5.9245,5.0809,0;-3.4641,.995,0;6.2729,6.0182,0;4.8828,2.2689,0;-1.7379,3.0001,0;6.2135,3.3732,0;-1.7328,-.0038,0;0,3.0104,0;4.3046,5.6859,0;1.6218,3.4744,0;1.7328,-.0038,0;0,-.5,0;3.4218,2.4,0;3.4791,6.3268,0;2.4791,6.3357,0;2.9835,6.8313,0;1.1514,4.4124,0;1.3357,5.3953,0;.7521,4.996,0;-4.5799,.9248,0;-4.0774,.0602,0;-4.7609,.2412,0;6.1528,7.1298,0;7.0901,6.7813,0;6.7957,7.4242,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.4863,2.4339,0;1.9837,1.5664,0;-2.8508,1.9299,0;-2.3483,1.0653,0;5.4558,5.2552,0;6.3931,4.9067,0;-3.2128,.5628,0;-3.7154,1.4273,0;6.7416,5.844,0;5.8043,6.1925,0;-1.7321,-.5038,0;-.433,3.2604,0;
Duplicates	DB13567_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13567_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13567_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13567_t1.sdf