CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181631_s0 (97106)

Formula C₁₉H₃₀O₉

MW 402.44

InChIKey DXIYOCNHJLPWQM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.42

logP -1.6036

PSA 156.91

MR 97.3898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.78494

PM7_Total_Energy_ev -5395.86732

PM7_Electronic_Energy_ev -47113.51232

PM7_Dipole_Debye 6.98778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.826

PM7_LUMO_Energy_ev -0.315

PM7_COSMO_Area_square_ang 372.57

PM7_COSMO_Volue_cubic_ang 484.26

PM7_Electron_Affinity_ev 0.315

PM7_Ionization_Energy_ev 9.826

PM7_Energy_Gap_ev 9.511

PM7_Global_Hardness_ev 4.7555

PM7_Global_Softness_ev 0.21028283040689727

PM7_Chemical_Potential_ev -5.0705

PM7_Electronigativity_ev 5.0705

PM7_Back_Donation_Energy_ev -1.188875

PM7_Electrophilicity_ev 2.703182656923562

OPENEYE_Name (4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(~{E},3~{S})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one

SMILES C1=C(C(C(CC1=O)(C)CO)(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H](/C=C/[C@]2(O)C(=CC(=O)C[C@]2(C)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C19H30O9/c1-10-6-12(22)7-18(3,9-21)19(10,26)5-4-11(2)27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,11,13-17,20-21,23-26H,7-9H2,1-3H3

InChI_3D 1S/C19H30O9/c1-10-6-12(22)7-18(3,9-21)19(10,26)5-4-11(2)27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,11,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t11-,13+,14+,15-,16+,17+,18+,19-/m0/s1

AuxInfo 1/0/N:14,16,15,5,4,1,6,17,18,2,19,3,10,8,7,9,11,13,12,26,27,20,23,22,24,25,28,21/rA:58cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s3;;s7;s7;s8;s9;s2s4;s6s12;s2;s13;;s10;s13;s5s16;d3;s10s11;s7;s8;s9;s12;s17;s18;s11s19;s1;s4;s5;s6;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s25;s26;s27;/rC:5.322,4.6548,0;4.3807,4.3173,0;6.0887,4.0127,0;3.2658,3.6734,0;2.4973,3.0337,0;5.9122,3.0231,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.2042,3.3277,0;4.9691,2.6756,0;3.0439,5.4468,0;5.8441,1.16,0;.6206,3.7251,0;-1.4725,3.1448,0;4.2005,2.0358,0;1.5589,3.3794,0;7.0286,4.3542,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;3.3202,1.8174,0;-1.8182,4.0831,0;3.4319,1.396,0;1.2132,2.441,0;5.4098,5.147,0;3.1809,4.1662,0;2.5822,2.5409,0;6,2.5309,0;6.4122,3.0231,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.3666,5.8287,0;2.7212,5.0648,0;2.662,5.7695,0;6.2771,1.41,0;5.411,.91,0;6.0941,.727,0;.4477,3.2559,0;.7934,4.1943,0;.1514,3.898,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.5204,1.6515,0;3.8806,2.4201,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;2.8203,1.8203,0;-2.311,4.168,0;3.5168,.9033,0;

Duplicates ChEBI181631_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181631_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181631_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181631_s0.sdf

Formula	C₁₉H₃₀O₉
MW	402.44
InChIKey	DXIYOCNHJLPWQM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.42
logP	-1.6036
PSA	156.91
MR	97.3898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.78494
PM7_Total_Energy_ev	-5395.86732
PM7_Electronic_Energy_ev	-47113.51232
PM7_Dipole_Debye	6.98778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.826
PM7_LUMO_Energy_ev	-0.315
PM7_COSMO_Area_square_ang	372.57
PM7_COSMO_Volue_cubic_ang	484.26
PM7_Electron_Affinity_ev	0.315
PM7_Ionization_Energy_ev	9.826
PM7_Energy_Gap_ev	9.511
PM7_Global_Hardness_ev	4.7555
PM7_Global_Softness_ev	0.21028283040689727
PM7_Chemical_Potential_ev	-5.0705
PM7_Electronigativity_ev	5.0705
PM7_Back_Donation_Energy_ev	-1.188875
PM7_Electrophilicity_ev	2.703182656923562
OPENEYE_Name	(4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)-3,5-dimethyl-4-[(~{E},3~{S})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
SMILES	C1=C(C(C(CC1=O)(C)CO)(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H](/C=C/[C@]2(O)C(=CC(=O)C[C@]2(C)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H30O9/c1-10-6-12(22)7-18(3,9-21)19(10,26)5-4-11(2)27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,11,13-17,20-21,23-26H,7-9H2,1-3H3
InChI_3D	1S/C19H30O9/c1-10-6-12(22)7-18(3,9-21)19(10,26)5-4-11(2)27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,11,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t11-,13+,14+,15-,16+,17+,18+,19-/m0/s1
AuxInfo	1/0/N:14,16,15,5,4,1,6,17,18,2,19,3,10,8,7,9,11,13,12,26,27,20,23,22,24,25,28,21/rA:58cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s3;;s7;s7;s8;s9;s2s4;s6s12;s2;s13;;s10;s13;s5s16;d3;s10s11;s7;s8;s9;s12;s17;s18;s11s19;s1;s4;s5;s6;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s25;s26;s27;/rC:5.322,4.6548,0;4.3807,4.3173,0;6.0887,4.0127,0;3.2658,3.6734,0;2.4973,3.0337,0;5.9122,3.0231,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.2042,3.3277,0;4.9691,2.6756,0;3.0439,5.4468,0;5.8441,1.16,0;.6206,3.7251,0;-1.4725,3.1448,0;4.2005,2.0358,0;1.5589,3.3794,0;7.0286,4.3542,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;3.3202,1.8174,0;-1.8182,4.0831,0;3.4319,1.396,0;1.2132,2.441,0;5.4098,5.147,0;3.1809,4.1662,0;2.5822,2.5409,0;6,2.5309,0;6.4122,3.0231,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.3666,5.8287,0;2.7212,5.0648,0;2.662,5.7695,0;6.2771,1.41,0;5.411,.91,0;6.0941,.727,0;.4477,3.2559,0;.7934,4.1943,0;.1514,3.898,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.5204,1.6515,0;3.8806,2.4201,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;2.8203,1.8203,0;-2.311,4.168,0;3.5168,.9033,0;
Duplicates	ChEBI181631_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181631_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181631_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181631_s0.sdf