CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181563 (97072)

Formula C₁₉H₃₂O₈

MW 388.46

InChIKey CZYPGTRKJFYXLT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP -0.352

PSA 136.68

MR 96.702

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.84008

PM7_Total_Energy_ev -5128.67358

PM7_Electronic_Energy_ev -44881.60621

PM7_Dipole_Debye 3.92777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.81

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 374.24

PM7_COSMO_Volue_cubic_ang 481.21

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 9.81

PM7_Energy_Gap_ev 9.767

PM7_Global_Hardness_ev 4.8835

PM7_Global_Softness_ev 0.2047711682195147

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -1.220875

PM7_Electrophilicity_ev 2.484939310945019

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

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

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H](CC[C@@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11,13-17,20,22-25H,5-6,8-9H2,1-4H3

InChI_3D 1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11,13-17,20,22-25H,5-6,8-9H2,1-4H3/t11-,13-,14-,15+,16-,17-,19-/m1/s1

AuxInfo 1/0/N:12,15,13,14,18,17,1,4,16,2,19,3,8,6,5,7,9,11,10,26,20,23,22,24,25,27,21/E:(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s5;s6;s7;s2;s4s10;s2;s11;s11;;s8;s10;s17;s15s18;d3;s8s9;s5;s6;s7;s10;s16;s9s19;s1;s4;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s25;s26;/rC:6.1956,3.41,0;5.2542,3.0725,0;6.9622,2.7679,0;6.7857,1.7783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0777,2.083,0;5.8426,1.4308,0;4.4904,3.7179,0;5.074,.7911,0;6.7176,-.0847,0;.6206,3.7251,0;-1.4725,3.1448,0;3.4356,2.688,0;2.4973,3.0337,0;1.5589,3.3794,0;7.9021,3.1094,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;4.1938,.5726,0;-1.8182,4.0831,0;1.2132,2.441,0;6.2834,3.9022,0;6.8735,1.2861,0;7.2857,1.7783,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.8131,4.0999,0;4.1677,3.336,0;4.1084,4.0406,0;5.3939,.4068,0;4.7541,1.1753,0;4.6897,.4712,0;6.2846,-.3347,0;7.1506,.1653,0;6.9676,-.5177,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.6085,3.1571,0;3.2628,2.2188,0;2.6701,3.5028,0;2.3244,2.5645,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;3.6938,.5755,0;-2.311,4.168,0;

Duplicates ChEBI181563

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181563.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181563.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181563.sdf

Formula	C₁₉H₃₂O₈
MW	388.46
InChIKey	CZYPGTRKJFYXLT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	-0.352
PSA	136.68
MR	96.702
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.84008
PM7_Total_Energy_ev	-5128.67358
PM7_Electronic_Energy_ev	-44881.60621
PM7_Dipole_Debye	3.92777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.81
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	374.24
PM7_COSMO_Volue_cubic_ang	481.21
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	9.81
PM7_Energy_Gap_ev	9.767
PM7_Global_Hardness_ev	4.8835
PM7_Global_Softness_ev	0.2047711682195147
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-1.220875
PM7_Electrophilicity_ev	2.484939310945019
OPENEYE_Name	(4~{S})-4-hydroxy-3,5,5-trimethyl-4-[(3~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybutyl]cyclohex-2-en-1-one
SMILES	C1=C(C(C(CC1=O)(C)C)(CCC(C)OC2C(C(C(C(O2)CO)O)O)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H](CC[C@@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11,13-17,20,22-25H,5-6,8-9H2,1-4H3
InChI_3D	1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11,13-17,20,22-25H,5-6,8-9H2,1-4H3/t11-,13-,14-,15+,16-,17-,19-/m1/s1
AuxInfo	1/0/N:12,15,13,14,18,17,1,4,16,2,19,3,8,6,5,7,9,11,10,26,20,23,22,24,25,27,21/E:(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;s5;s6;s7;s2;s4s10;s2;s11;s11;;s8;s10;s17;s15s18;d3;s8s9;s5;s6;s7;s10;s16;s9s19;s1;s4;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s25;s26;/rC:6.1956,3.41,0;5.2542,3.0725,0;6.9622,2.7679,0;6.7857,1.7783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0777,2.083,0;5.8426,1.4308,0;4.4904,3.7179,0;5.074,.7911,0;6.7176,-.0847,0;.6206,3.7251,0;-1.4725,3.1448,0;3.4356,2.688,0;2.4973,3.0337,0;1.5589,3.3794,0;7.9021,3.1094,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;4.1938,.5726,0;-1.8182,4.0831,0;1.2132,2.441,0;6.2834,3.9022,0;6.8735,1.2861,0;7.2857,1.7783,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.8131,4.0999,0;4.1677,3.336,0;4.1084,4.0406,0;5.3939,.4068,0;4.7541,1.1753,0;4.6897,.4712,0;6.2846,-.3347,0;7.1506,.1653,0;6.9676,-.5177,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.6085,3.1571,0;3.2628,2.2188,0;2.6701,3.5028,0;2.3244,2.5645,0;1.7318,3.8486,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;3.6938,.5755,0;-2.311,4.168,0;
Duplicates	ChEBI181563
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181563.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181563.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181563.sdf