CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181317_s0 (96917)

Formula C₂₂H₃₄O₁₄

MW 522.5

InChIKey MBPFTSPFFNRGLA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 14

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -3.49

logP -3.7366

PSA 221.9

MR 116.65

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -568.92004

PM7_Total_Energy_ev -7294.23403

PM7_Electronic_Energy_ev -72287.17953

PM7_Dipole_Debye 5.30802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.18

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 432.97

PM7_COSMO_Volue_cubic_ang 613.5

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 10.18

PM7_Energy_Gap_ev 9.65

PM7_Global_Hardness_ev 4.825

PM7_Global_Softness_ev 0.20725388601036268

PM7_Chemical_Potential_ev -5.355

PM7_Electronigativity_ev 5.355

PM7_Back_Donation_Energy_ev -1.20625

PM7_Electrophilicity_ev 2.9716088082901555

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-[2-methylene-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanoyl]oxy-tetrahydropyran-2-yl]methyl 4-hydroxy-2-methylene-butanoate

SMILES C=C(C(=O)OC1COC(C(C1O)O)COC(=O)C(=C)CCO)CCOC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OCCC(=C)C(=O)OC[C@H]1OC[C@H]([C@@H]([C@@H]1O)O)OC(=O)C(=C)CCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C22H34O14/c1-10(3-5-23)20(30)34-8-13-16(26)17(27)14(9-33-13)35-21(31)11(2)4-6-32-22-19(29)18(28)15(25)12(7-24)36-22/h12-19,22-29H,1-9H2

InChI_3D 1S/C22H34O14/c1-10(3-5-23)20(30)34-8-13-16(26)17(27)14(9-33-13)35-21(31)11(2)4-6-32-22-19(29)18(28)15(25)12(7-24)36-22/h12-19,22-29H,1-9H2/t12-,13-,14-,15-,16-,17+,18+,19-,22-/m1/s1

AuxInfo 1/0/N:2,1,18,17,21,22,20,19,7,4,3,15,14,8,12,11,9,10,13,6,5,16,33,32,30,29,27,28,31,24,23,36,25,35,34,26/rA:70cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;s7;s8;;s9;s10;s10;s11;s12;s13;s3;s4;s14;s15;s18;s17;d5;d6;s7s14;s15s16;s9;s10;s11;s12;s13;s20;s21;s5s8;s6s19;s16s22;s1;s1;s2;s2;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;s29;s30;s31;s32;s33;/rC:-1.8881,-2.3236,0;2.5096,5.9598,0;-2.5324,-1.5588,0;1.5242,5.79,0;-2.1922,-.6184,0;1.1784,4.8517,0;-.8675,1.5027,0;-.8675,.4975,0;;-8.1019,-2.8511,0;.8675,.4975,0;-7.7645,-3.7925,0;-7.4598,-2.0844,0;.8675,1.5027,0;-6.7749,-3.969,0;-6.4703,-2.261,0;-3.5168,-1.7343,0;.8844,6.5586,0;1.4725,3.1448,0;-5.2646,-4.853,0;.2446,7.3272,0;-4.5013,-1.9099,0;-2.8364,.1464,0;.193,4.6819,0;0,2.0104,0;-6.1228,-3.2042,0;1.1236,-1.3417,0;-9.2254,-1.5094,0;2.5912,.7997,0;-9.4891,-4.0896,0;-6.8596,-.4406,0;-4.4016,-5.3581,0;-.3951,8.0957,0;-1.2077,-.4429,0;1.8182,4.0831,0;-5.4858,-2.0854,0;-2.0582,-2.7937,0;-1.3959,-2.2358,0;2.6825,6.429,0;2.8295,5.5755,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;-8.5357,-3.0998,0;1.0376,.0273,0;-7.766,-4.2925,0;-7.8928,-1.8344,0;1.3597,1.4149,0;-6.9478,-4.4382,0;-6.4702,-1.761,0;-3.6046,-1.2421,0;-3.4291,-2.2265,0;.5001,6.2387,0;1.2687,6.8785,0;1.0033,3.3177,0;1.9417,2.9719,0;-5.5172,-5.2845,0;-5.0121,-4.4215,0;-.1397,7.0073,0;.6289,7.6471,0;-4.5891,-1.4176,0;-4.4135,-2.4021,0;.9521,-1.8113,0;-9.7179,-1.5957,0;2.9122,.4164,0;-9.662,-4.5587,0;-7.1806,-.0572,0;-4.4045,-5.8581,0;-.8879,8.0109,0;

Duplicates ChEBI181317_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181317_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181317_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181317_s0.sdf

Formula	C₂₂H₃₄O₁₄
MW	522.5
InChIKey	MBPFTSPFFNRGLA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	14
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-3.49
logP	-3.7366
PSA	221.9
MR	116.65
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-568.92004
PM7_Total_Energy_ev	-7294.23403
PM7_Electronic_Energy_ev	-72287.17953
PM7_Dipole_Debye	5.30802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.18
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	432.97
PM7_COSMO_Volue_cubic_ang	613.5
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	10.18
PM7_Energy_Gap_ev	9.65
PM7_Global_Hardness_ev	4.825
PM7_Global_Softness_ev	0.20725388601036268
PM7_Chemical_Potential_ev	-5.355
PM7_Electronigativity_ev	5.355
PM7_Back_Donation_Energy_ev	-1.20625
PM7_Electrophilicity_ev	2.9716088082901555
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-[2-methylene-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanoyl]oxy-tetrahydropyran-2-yl]methyl 4-hydroxy-2-methylene-butanoate
SMILES	C=C(C(=O)OC1COC(C(C1O)O)COC(=O)C(=C)CCO)CCOC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OCCC(=C)C(=O)OC[C@H]1OC[C@H]([C@@H]([C@@H]1O)O)OC(=O)C(=C)CCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C22H34O14/c1-10(3-5-23)20(30)34-8-13-16(26)17(27)14(9-33-13)35-21(31)11(2)4-6-32-22-19(29)18(28)15(25)12(7-24)36-22/h12-19,22-29H,1-9H2
InChI_3D	1S/C22H34O14/c1-10(3-5-23)20(30)34-8-13-16(26)17(27)14(9-33-13)35-21(31)11(2)4-6-32-22-19(29)18(28)15(25)12(7-24)36-22/h12-19,22-29H,1-9H2/t12-,13-,14-,15-,16-,17+,18+,19-,22-/m1/s1
AuxInfo	1/0/N:2,1,18,17,21,22,20,19,7,4,3,15,14,8,12,11,9,10,13,6,5,16,33,32,30,29,27,28,31,24,23,36,25,35,34,26/rA:70cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;s7;s8;;s9;s10;s10;s11;s12;s13;s3;s4;s14;s15;s18;s17;d5;d6;s7s14;s15s16;s9;s10;s11;s12;s13;s20;s21;s5s8;s6s19;s16s22;s1;s1;s2;s2;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;s29;s30;s31;s32;s33;/rC:-1.8881,-2.3236,0;2.5096,5.9598,0;-2.5324,-1.5588,0;1.5242,5.79,0;-2.1922,-.6184,0;1.1784,4.8517,0;-.8675,1.5027,0;-.8675,.4975,0;;-8.1019,-2.8511,0;.8675,.4975,0;-7.7645,-3.7925,0;-7.4598,-2.0844,0;.8675,1.5027,0;-6.7749,-3.969,0;-6.4703,-2.261,0;-3.5168,-1.7343,0;.8844,6.5586,0;1.4725,3.1448,0;-5.2646,-4.853,0;.2446,7.3272,0;-4.5013,-1.9099,0;-2.8364,.1464,0;.193,4.6819,0;0,2.0104,0;-6.1228,-3.2042,0;1.1236,-1.3417,0;-9.2254,-1.5094,0;2.5912,.7997,0;-9.4891,-4.0896,0;-6.8596,-.4406,0;-4.4016,-5.3581,0;-.3951,8.0957,0;-1.2077,-.4429,0;1.8182,4.0831,0;-5.4858,-2.0854,0;-2.0582,-2.7937,0;-1.3959,-2.2358,0;2.6825,6.429,0;2.8295,5.5755,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;-8.5357,-3.0998,0;1.0376,.0273,0;-7.766,-4.2925,0;-7.8928,-1.8344,0;1.3597,1.4149,0;-6.9478,-4.4382,0;-6.4702,-1.761,0;-3.6046,-1.2421,0;-3.4291,-2.2265,0;.5001,6.2387,0;1.2687,6.8785,0;1.0033,3.3177,0;1.9417,2.9719,0;-5.5172,-5.2845,0;-5.0121,-4.4215,0;-.1397,7.0073,0;.6289,7.6471,0;-4.5891,-1.4176,0;-4.4135,-2.4021,0;.9521,-1.8113,0;-9.7179,-1.5957,0;2.9122,.4164,0;-9.662,-4.5587,0;-7.1806,-.0572,0;-4.4045,-5.8581,0;-.8879,8.0109,0;
Duplicates	ChEBI181317_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181317_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181317_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181317_s0.sdf