CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2518_t0 (634)

Formula C₂₆H₃₄O₈

MW 474.55

InChIKey NQGCBDWQKDAGTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

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 2.33

logP 4.7884

PSA 141.36

MR 129.433

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.00041

PM7_Total_Energy_ev -6015.79395

PM7_Electronic_Energy_ev -59742.12003

PM7_Dipole_Debye 4.4722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 437.89

PM7_COSMO_Volue_cubic_ang 581.25

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -5.043

PM7_Electronigativity_ev 5.043

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 3.0175425961082105

OPENEYE_Name (6~{S})-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-[(2~{R})-2-methylbutanoyl]cyclohexa-2,4-dien-1-one

SMILES c1(c(c(c(c(c1O)CC2(C(=C(C(=C(C2=O)C(=O)C(C)CC)O)C)O)C)O)C)OC)C(=O)CCC

Canonical_SMILES CCCC(=O)c1c(O)c(C[C@@]2(C)C(=C(C)C(=C(C2=O)C(=O)[C@@H](CC)C)O)O)c(c(c1OC)C)O

InChI 1/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3

InChI_3D 1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3/t12-,26+/m1/s1

AuxInfo 1/0/N:18,19,20,15,16,17,21,24,25,23,22,26,2,8,3,12,1,7,13,6,9,5,4,10,11,14,28,29,31,32,30,33,27,34/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;d7s8;d8;s7;s1;s7;s10s11;s2;s8;s14;;;;;s3s14;s12;s18s23;s19;s13s20s25;d11;d12;d13;s5;s6;s9;s10;s4s21;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.9534,4.5797,0;4.5833,3.9846,0;3.9379,4.7553,0;4.2442,3.0384,0;2.6077,3.6413,0;0,-1,0;1.8299,5.9214,0;3.2531,2.8707,0;-2.3856,2.3732,0;5.5678,4.1602,0;3.8436,1.2233,0;2.5981,-2.5,0;.4995,7.7187,0;1.0176,4.7637,0;-2.5995,.495,0;1.735,2.0001,0;.866,-1.5,0;1.7321,-2,0;.6722,6.7337,0;.8449,5.7487,0;1.6225,3.4701,0;-.866,-1.5,0;2.1728,6.8608,0;1.7328,-.0038,0;0,3.0104,0;4.2795,5.6951,0;4.8862,2.2717,0;-1.7328,-.0038,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;5.48,4.6524,0;5.6556,3.6679,0;6.06,4.248,0;4.3142,1.392,0;3.3729,1.0546,0;4.0123,.7526,0;2.8481,-2.067,0;2.3481,-2.933,0;3.0311,-2.75,0;.992,7.805,0;.007,7.6323,0;.4132,8.2112,0;.5251,4.6774,0;1.5101,4.8501,0;1.1039,4.2713,0;-2.8489,.0616,0;-2.3502,.9284,0;-3.0329,.7444,0;1.4863,2.4339,0;1.9837,1.5664,0;1.116,-1.067,0;.616,-1.933,0;1.4821,-2.433,0;1.9821,-1.567,0;1.1647,6.82,0;.1797,6.6474,0;.3524,5.6624,0;2.1662,.2456,0;-.433,3.2604,0;3.9579,6.078,0;5.3787,2.3581,0;

Duplicates ChEBI2518_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2518_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2518_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2518_t0.sdf

Formula	C₂₆H₃₄O₈
MW	474.55
InChIKey	NQGCBDWQKDAGTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
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	2.33
logP	4.7884
PSA	141.36
MR	129.433
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.00041
PM7_Total_Energy_ev	-6015.79395
PM7_Electronic_Energy_ev	-59742.12003
PM7_Dipole_Debye	4.4722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	437.89
PM7_COSMO_Volue_cubic_ang	581.25
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-5.043
PM7_Electronigativity_ev	5.043
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	3.0175425961082105
OPENEYE_Name	(6~{S})-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-[(2~{R})-2-methylbutanoyl]cyclohexa-2,4-dien-1-one
SMILES	c1(c(c(c(c(c1O)CC2(C(=C(C(=C(C2=O)C(=O)C(C)CC)O)C)O)C)O)C)OC)C(=O)CCC
Canonical_SMILES	CCCC(=O)c1c(O)c(C[C@@]2(C)C(=C(C)C(=C(C2=O)C(=O)[C@@H](CC)C)O)O)c(c(c1OC)C)O
InChI	1/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3
InChI_3D	1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3/t12-,26+/m1/s1
AuxInfo	1/0/N:18,19,20,15,16,17,21,24,25,23,22,26,2,8,3,12,1,7,13,6,9,5,4,10,11,14,28,29,31,32,30,33,27,34/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;d7s8;d8;s7;s1;s7;s10s11;s2;s8;s14;;;;;s3s14;s12;s18s23;s19;s13s20s25;d11;d12;d13;s5;s6;s9;s10;s4s21;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.9534,4.5797,0;4.5833,3.9846,0;3.9379,4.7553,0;4.2442,3.0384,0;2.6077,3.6413,0;0,-1,0;1.8299,5.9214,0;3.2531,2.8707,0;-2.3856,2.3732,0;5.5678,4.1602,0;3.8436,1.2233,0;2.5981,-2.5,0;.4995,7.7187,0;1.0176,4.7637,0;-2.5995,.495,0;1.735,2.0001,0;.866,-1.5,0;1.7321,-2,0;.6722,6.7337,0;.8449,5.7487,0;1.6225,3.4701,0;-.866,-1.5,0;2.1728,6.8608,0;1.7328,-.0038,0;0,3.0104,0;4.2795,5.6951,0;4.8862,2.2717,0;-1.7328,-.0038,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;5.48,4.6524,0;5.6556,3.6679,0;6.06,4.248,0;4.3142,1.392,0;3.3729,1.0546,0;4.0123,.7526,0;2.8481,-2.067,0;2.3481,-2.933,0;3.0311,-2.75,0;.992,7.805,0;.007,7.6323,0;.4132,8.2112,0;.5251,4.6774,0;1.5101,4.8501,0;1.1039,4.2713,0;-2.8489,.0616,0;-2.3502,.9284,0;-3.0329,.7444,0;1.4863,2.4339,0;1.9837,1.5664,0;1.116,-1.067,0;.616,-1.933,0;1.4821,-2.433,0;1.9821,-1.567,0;1.1647,6.82,0;.1797,6.6474,0;.3524,5.6624,0;2.1662,.2456,0;-.433,3.2604,0;3.9579,6.078,0;5.3787,2.3581,0;
Duplicates	ChEBI2518_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2518_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2518_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2518_t0.sdf