CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181549_s0 (97068)

Formula C₂₄H₂₆O₁₀

MW 474.46

InChIKey XKQFWJXMPAGPGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.7566

PSA 129.98

MR 117.838

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.61317

PM7_Total_Energy_ev -6248.05435

PM7_Electronic_Energy_ev -57288.77215

PM7_Dipole_Debye 4.77648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 431.55

PM7_COSMO_Volue_cubic_ang 540.57

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -4.857

PM7_Electronigativity_ev 4.857

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 2.826557512580877

OPENEYE_Name methyl 2-[(1~{S},9~{R},10~{S})-3,10-dihydroxy-5-methoxy-9-methyl-8,13-dioxatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene-4-carbonyl]-3,5-dimethoxy-benzoate

SMILES c1c(c(c(cc1OC)OC)C(=O)c2c(cc3c(c2O)C4CCC(C(O3)(O4)C)O)OC)C(=O)OC

Canonical_SMILES COc1cc(OC)c(c(c1)C(=O)OC)C(=O)c1c(OC)cc2c(c1O)[C@@H]1CC[C@@H]([C@@](O2)(O1)C)O

InChI 1/C24H26O10/c1-24-17(25)7-6-13(33-24)19-16(34-24)10-15(31-4)20(22(19)27)21(26)18-12(23(28)32-5)8-11(29-2)9-14(18)30-3/h8-10,13,17,25,27H,6-7H2,1-5H3

InChI_3D 1S/C24H26O10/c1-24-17(25)7-6-13(33-24)19-16(34-24)10-15(31-4)20(22(19)27)21(26)18-12(23(28)32-5)8-11(29-2)9-14(18)30-3/h8-10,13,17,25,27H,6-7H2,1-5H3/t13-,17-,24+/m0/s1

AuxInfo 1/0/N:20,21,23,22,24,15,16,1,3,2,9,4,17,11,10,8,18,5,7,6,13,12,14,19,30,25,29,26,31,33,32,34,28,27/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;;;d2s7;s1d3;s2d6;s3d5;s6d7;s5s6;s4;;s15;s7s15;s16;s18;s19;;;;;d13;d14;s8s19;s17s19;s12;s18;s9s21;s10s22;s11s23;s14s24;s1;s2;s3;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s30;/rC:-2.4844,-.8863,0;.514,.889,0;-2.4875,-2.6215,0;-1.4843,-.8853,0;-.9833,-1.7567,0;.5157,-.889,0;2.0517,.0022,0;1.536,.8911,0;-2.9885,-1.75,0;;-1.4823,-2.6292,0;1.5455,-.8888,0;.0167,-1.7556,0;-.984,-.0194,0;4.0723,-.0006,0;4.5856,.8785,0;3.0724,.0093,0;4.0723,1.7632,0;3.0619,1.7728,0;3.0702,3.5228,0;-4.4913,-2.6111,0;-2.2506,.8644,0;-1.4855,-4.3613,0;-.9834,1.7126,0;.5176,-2.621,0;.016,-.0198,0;2.0411,1.7728,0;3.5672,.8861,0;2.0486,-1.753,0;5.7178,2.3589,0;-3.9885,-1.7467,0;-1.75,-.0013,0;-.9839,-3.4962,0;-1.4837,.8468,0;-2.7336,-.4529,0;.2637,1.3218,0;-2.7395,-3.0533,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.0717,-.4907,0;3.9882,2.2561,0;2.5702,3.5252,0;3.5702,3.5204,0;3.0726,4.0228,0;-4.0591,-2.8625,0;-4.9235,-2.3597,0;-4.7427,-3.0433,0;-1.8178,1.1147,0;-2.6835,.6141,0;-2.5009,1.2972,0;-1.9181,-4.1105,0;-1.053,-4.6121,0;-1.7363,-4.7938,0;-1.4163,1.9628,0;-.5504,1.4625,0;-.7332,2.1455,0;2.5486,-1.7512,0;5.8055,2.8511,0;

Duplicates ChEBI181549_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181549_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181549_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181549_s0.sdf

Formula	C₂₄H₂₆O₁₀
MW	474.46
InChIKey	XKQFWJXMPAGPGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.7566
PSA	129.98
MR	117.838
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.61317
PM7_Total_Energy_ev	-6248.05435
PM7_Electronic_Energy_ev	-57288.77215
PM7_Dipole_Debye	4.77648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	431.55
PM7_COSMO_Volue_cubic_ang	540.57
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-4.857
PM7_Electronigativity_ev	4.857
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	2.826557512580877
OPENEYE_Name	methyl 2-[(1~{S},9~{R},10~{S})-3,10-dihydroxy-5-methoxy-9-methyl-8,13-dioxatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene-4-carbonyl]-3,5-dimethoxy-benzoate
SMILES	c1c(c(c(cc1OC)OC)C(=O)c2c(cc3c(c2O)C4CCC(C(O3)(O4)C)O)OC)C(=O)OC
Canonical_SMILES	COc1cc(OC)c(c(c1)C(=O)OC)C(=O)c1c(OC)cc2c(c1O)[C@@H]1CC[C@@H]([C@@](O2)(O1)C)O
InChI	1/C24H26O10/c1-24-17(25)7-6-13(33-24)19-16(34-24)10-15(31-4)20(22(19)27)21(26)18-12(23(28)32-5)8-11(29-2)9-14(18)30-3/h8-10,13,17,25,27H,6-7H2,1-5H3
InChI_3D	1S/C24H26O10/c1-24-17(25)7-6-13(33-24)19-16(34-24)10-15(31-4)20(22(19)27)21(26)18-12(23(28)32-5)8-11(29-2)9-14(18)30-3/h8-10,13,17,25,27H,6-7H2,1-5H3/t13-,17-,24+/m0/s1
AuxInfo	1/0/N:20,21,23,22,24,15,16,1,3,2,9,4,17,11,10,8,18,5,7,6,13,12,14,19,30,25,29,26,31,33,32,34,28,27/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;;;d2s7;s1d3;s2d6;s3d5;s6d7;s5s6;s4;;s15;s7s15;s16;s18;s19;;;;;d13;d14;s8s19;s17s19;s12;s18;s9s21;s10s22;s11s23;s14s24;s1;s2;s3;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s30;/rC:-2.4844,-.8863,0;.514,.889,0;-2.4875,-2.6215,0;-1.4843,-.8853,0;-.9833,-1.7567,0;.5157,-.889,0;2.0517,.0022,0;1.536,.8911,0;-2.9885,-1.75,0;;-1.4823,-2.6292,0;1.5455,-.8888,0;.0167,-1.7556,0;-.984,-.0194,0;4.0723,-.0006,0;4.5856,.8785,0;3.0724,.0093,0;4.0723,1.7632,0;3.0619,1.7728,0;3.0702,3.5228,0;-4.4913,-2.6111,0;-2.2506,.8644,0;-1.4855,-4.3613,0;-.9834,1.7126,0;.5176,-2.621,0;.016,-.0198,0;2.0411,1.7728,0;3.5672,.8861,0;2.0486,-1.753,0;5.7178,2.3589,0;-3.9885,-1.7467,0;-1.75,-.0013,0;-.9839,-3.4962,0;-1.4837,.8468,0;-2.7336,-.4529,0;.2637,1.3218,0;-2.7395,-3.0533,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.0717,-.4907,0;3.9882,2.2561,0;2.5702,3.5252,0;3.5702,3.5204,0;3.0726,4.0228,0;-4.0591,-2.8625,0;-4.9235,-2.3597,0;-4.7427,-3.0433,0;-1.8178,1.1147,0;-2.6835,.6141,0;-2.5009,1.2972,0;-1.9181,-4.1105,0;-1.053,-4.6121,0;-1.7363,-4.7938,0;-1.4163,1.9628,0;-.5504,1.4625,0;-.7332,2.1455,0;2.5486,-1.7512,0;5.8055,2.8511,0;
Duplicates	ChEBI181549_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181549_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181549_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181549_s0.sdf