CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189463_s0 (103663)

Formula C₁₉H₃₄O₉

MW 406.47

InChIKey XZRJEYQBLXDNNU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.94

logP -1.5894

PSA 160.07

MR 98.8636

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.21117

PM7_Total_Energy_ev -5450.66829

PM7_Electronic_Energy_ev -49224.8717

PM7_Dipole_Debye 4.66101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev 0.688

PM7_COSMO_Area_square_ang 374.46

PM7_COSMO_Volue_cubic_ang 498.97

PM7_Electron_Affinity_ev -0.688

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 10.179

PM7_Global_Hardness_ev 5.0895

PM7_Global_Softness_ev 0.19648295510364475

PM7_Chemical_Potential_ev -4.4015

PM7_Electronigativity_ev 4.4015

PM7_Back_Donation_Energy_ev -1.272375

PM7_Electrophilicity_ev 1.9032520139502898

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[(~{E},1~{S})-1-methyl-3-[(1~{R},2~{S},4~{S})-1,2,4-trihydroxy-2,6,6-trimethyl-cyclohexyl]allyloxy]tetrahydropyran-3,4,5-triol

SMILES C(=CC(C)OC1C(C(C(C(O1)CO)O)O)O)C2(C(CC(CC2(C)O)O)(C)C)O

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

InChI 1/C19H34O9/c1-10(27-16-15(24)14(23)13(22)12(9-20)28-16)5-6-19(26)17(2,3)7-11(21)8-18(19,4)25/h5-6,10-16,20-26H,7-9H2,1-4H3

InChI_3D 1S/C19H34O9/c1-10(27-16-15(24)14(23)13(22)12(9-20)28-16)5-6-19(26)17(2,3)7-11(21)8-18(19,4)25/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+/t10-,11-,12-,13-,14-,15-,16-,18-,19+/m0/s1

AuxInfo 1/0/N:17,14,15,16,2,1,3,4,18,19,5,9,7,6,8,10,12,13,11,27,21,23,22,24,26,25,28,20/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3s4;;s6;s6;s7;s8;s1;s3s11;s4s11;s12;s12;s13;;s9;s2s17;s9s10;s5;s6;s7;s8;s11;s13;s18;s10s19;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:.4508,4.7106,0;.6206,3.7251,0;-2.694,6.1831,0;-1.1913,7.0506,0;-2.1965,7.0506,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1913,5.3156,0;-2.1965,5.3156,0;-.6836,6.1831,0;-2.0238,4.3306,0;-3.8421,4.7202,0;.6548,7.3106,0;2.4973,3.0337,0;-2.5903,1.1954,0;1.5589,3.3794,0;0,2.0104,0;-3.8421,7.6459,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.4986,3.5928,0;.0812,5.5388,0;-3.5748,1.0198,0;1.2132,2.441,0;.8351,5.0305,0;.2363,3.4052,0;-3.0773,5.8621,0;-3.0773,6.5041,0;-1.2791,7.5428,0;-.7221,7.2234,0;-2.1101,7.5431,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5163,4.2443,0;-1.5313,4.4169,0;-1.9374,3.8381,0;-3.672,4.25,0;-4.0122,5.1904,0;-4.3123,4.5501,0;.3326,7.693,0;.9769,6.9282,0;1.0372,7.6327,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.7318,3.8486,0;-3.9299,8.1382,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.1162,3.2706,0;.5514,5.7089,0;-3.7449,.5497,0;

Duplicates ChEBI189463_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189463_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189463_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189463_s0.sdf

Formula	C₁₉H₃₄O₉
MW	406.47
InChIKey	XZRJEYQBLXDNNU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.94
logP	-1.5894
PSA	160.07
MR	98.8636
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.21117
PM7_Total_Energy_ev	-5450.66829
PM7_Electronic_Energy_ev	-49224.8717
PM7_Dipole_Debye	4.66101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	0.688
PM7_COSMO_Area_square_ang	374.46
PM7_COSMO_Volue_cubic_ang	498.97
PM7_Electron_Affinity_ev	-0.688
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	10.179
PM7_Global_Hardness_ev	5.0895
PM7_Global_Softness_ev	0.19648295510364475
PM7_Chemical_Potential_ev	-4.4015
PM7_Electronigativity_ev	4.4015
PM7_Back_Donation_Energy_ev	-1.272375
PM7_Electrophilicity_ev	1.9032520139502898
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[(~{E},1~{S})-1-methyl-3-[(1~{R},2~{S},4~{S})-1,2,4-trihydroxy-2,6,6-trimethyl-cyclohexyl]allyloxy]tetrahydropyran-3,4,5-triol
SMILES	C(=CC(C)OC1C(C(C(C(O1)CO)O)O)O)C2(C(CC(CC2(C)O)O)(C)C)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H](/C=C/[C@@]2(O)C(C)(C)C[C@@H](C[C@]2(C)O)O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C19H34O9/c1-10(27-16-15(24)14(23)13(22)12(9-20)28-16)5-6-19(26)17(2,3)7-11(21)8-18(19,4)25/h5-6,10-16,20-26H,7-9H2,1-4H3
InChI_3D	1S/C19H34O9/c1-10(27-16-15(24)14(23)13(22)12(9-20)28-16)5-6-19(26)17(2,3)7-11(21)8-18(19,4)25/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+/t10-,11-,12-,13-,14-,15-,16-,18-,19+/m0/s1
AuxInfo	1/0/N:17,14,15,16,2,1,3,4,18,19,5,9,7,6,8,10,12,13,11,27,21,23,22,24,26,25,28,20/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3s4;;s6;s6;s7;s8;s1;s3s11;s4s11;s12;s12;s13;;s9;s2s17;s9s10;s5;s6;s7;s8;s11;s13;s18;s10s19;s1;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s21;s22;s23;s24;s25;s26;s27;/rC:.4508,4.7106,0;.6206,3.7251,0;-2.694,6.1831,0;-1.1913,7.0506,0;-2.1965,7.0506,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1913,5.3156,0;-2.1965,5.3156,0;-.6836,6.1831,0;-2.0238,4.3306,0;-3.8421,4.7202,0;.6548,7.3106,0;2.4973,3.0337,0;-2.5903,1.1954,0;1.5589,3.3794,0;0,2.0104,0;-3.8421,7.6459,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.4986,3.5928,0;.0812,5.5388,0;-3.5748,1.0198,0;1.2132,2.441,0;.8351,5.0305,0;.2363,3.4052,0;-3.0773,5.8621,0;-3.0773,6.5041,0;-1.2791,7.5428,0;-.7221,7.2234,0;-2.1101,7.5431,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5163,4.2443,0;-1.5313,4.4169,0;-1.9374,3.8381,0;-3.672,4.25,0;-4.0122,5.1904,0;-4.3123,4.5501,0;.3326,7.693,0;.9769,6.9282,0;1.0372,7.6327,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.7318,3.8486,0;-3.9299,8.1382,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.1162,3.2706,0;.5514,5.7089,0;-3.7449,.5497,0;
Duplicates	ChEBI189463_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189463_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189463_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189463_s0.sdf