CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182061_s0 (97351)

Formula C₁₈H₃₄O₁₂

MW 442.46

InChIKey MHJYRHBCBPGGHL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 12

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.21

logP -3.9627

PSA 198.76

MR 98.1224

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -533.80244

PM7_Total_Energy_ev -6213.36863

PM7_Electronic_Energy_ev -56189.78628

PM7_Dipole_Debye 4.26237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.253

PM7_LUMO_Energy_ev 1.202

PM7_COSMO_Area_square_ang 398.88

PM7_COSMO_Volue_cubic_ang 516.55

PM7_Electron_Affinity_ev -1.202

PM7_Ionization_Energy_ev 10.253

PM7_Energy_Gap_ev 11.455

PM7_Global_Hardness_ev 5.7275

PM7_Global_Softness_ev 0.17459624618070713

PM7_Chemical_Potential_ev -4.5255

PM7_Electronigativity_ev 4.5255

PM7_Back_Donation_Energy_ev -1.431875

PM7_Electrophilicity_ev 1.7878786774334352

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-[[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-[(3~{R})-3-hydroxy-3-(hydroxymethyl)-4-methyl-pentoxy]tetrahydropyran-3,4,5-triol

SMILES C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC(CO)(C(C)C)O)O)O)O)O)(CO)O

Canonical_SMILES OC[C@](C(C)C)(CCO[C@@H]1O[C@H](CO[C@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C18H34O12/c1-9(2)17(25,6-19)3-4-27-15-13(23)12(22)11(21)10(30-15)5-28-16-14(24)18(26,7-20)8-29-16/h9-16,19-26H,3-8H2,1-2H3

InChI_3D 1S/C18H34O12/c1-9(2)17(25,6-19)3-4-27-15-13(23)12(22)11(21)10(30-15)5-28-16-14(24)18(26,7-20)8-29-16/h9-16,19-26H,3-8H2,1-2H3/t10-,11-,12+,13-,14+,15-,16+,17+,18-/m1/s1

AuxInfo 1/0/N:10,11,14,15,12,16,13,1,17,6,3,2,4,5,7,8,18,9,27,26,22,21,23,24,28,25,30,29,19,20/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3;s4;s5;s1s5;;;s6;s9;;s14;;s10s11;s14s16s17;s1s8;s6s7;s2;s3;s4;s5;s9;s13;s16;s18;s8s12;s7s15;s1;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;s22;s23;s24;s25;s26;s27;s28;/rC:-6.8703,1.1004,0;;-.8675,.4975,0;.8675,.4975,0;-5.3673,1.7101,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2976,.7126,0;-6.3397,1.9499,0;3.5344,5.8487,0;4.127,4.5646,0;-2.5903,1.1954,0;-7.9133,2.7155,0;1.9046,4.3177,0;1.5589,3.3794,0;1.312,5.6018,0;3.1887,4.9103,0;2.2504,5.2561,0;-6.2229,.3322,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-5.1267,3.4434,0;-5.9993,2.8902,0;-8.8125,3.153,0;.3737,5.9475,0;2.5961,6.1944,0;-3.5748,1.0198,0;1.2132,2.441,0;-7.2171,.7402,0;-7.2645,1.4079,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-4.8676,1.693,0;-1.0404,1.9719,0;1.3597,1.4149,0;-5.1579,.2325,0;4.0036,5.6758,0;3.0652,6.0215,0;3.7073,6.3179,0;4.2999,5.0338,0;3.9542,4.0955,0;4.5962,4.3918,0;-2.5025,.7032,0;-2.6781,1.6877,0;-8.132,2.2659,0;-7.6945,3.1651,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;1.1392,5.1326,0;1.4849,6.0709,0;3.0158,4.4412,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-4.6634,3.6315,0;-6.3214,3.2726,0;-9.2267,2.873,0;-.0106,5.6276,0;2.2762,6.5787,0;

Duplicates ChEBI182061_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182061_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182061_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182061_s0.sdf

Formula	C₁₈H₃₄O₁₂
MW	442.46
InChIKey	MHJYRHBCBPGGHL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	12
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.21
logP	-3.9627
PSA	198.76
MR	98.1224
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-533.80244
PM7_Total_Energy_ev	-6213.36863
PM7_Electronic_Energy_ev	-56189.78628
PM7_Dipole_Debye	4.26237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.253
PM7_LUMO_Energy_ev	1.202
PM7_COSMO_Area_square_ang	398.88
PM7_COSMO_Volue_cubic_ang	516.55
PM7_Electron_Affinity_ev	-1.202
PM7_Ionization_Energy_ev	10.253
PM7_Energy_Gap_ev	11.455
PM7_Global_Hardness_ev	5.7275
PM7_Global_Softness_ev	0.17459624618070713
PM7_Chemical_Potential_ev	-4.5255
PM7_Electronigativity_ev	4.5255
PM7_Back_Donation_Energy_ev	-1.431875
PM7_Electrophilicity_ev	1.7878786774334352
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-[[(2~{S},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-[(3~{R})-3-hydroxy-3-(hydroxymethyl)-4-methyl-pentoxy]tetrahydropyran-3,4,5-triol
SMILES	C1C(C(C(O1)OCC2C(C(C(C(O2)OCCC(CO)(C(C)C)O)O)O)O)O)(CO)O
Canonical_SMILES	OC[C@](C(C)C)(CCO[C@@H]1O[C@H](CO[C@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C18H34O12/c1-9(2)17(25,6-19)3-4-27-15-13(23)12(22)11(21)10(30-15)5-28-16-14(24)18(26,7-20)8-29-16/h9-16,19-26H,3-8H2,1-2H3
InChI_3D	1S/C18H34O12/c1-9(2)17(25,6-19)3-4-27-15-13(23)12(22)11(21)10(30-15)5-28-16-14(24)18(26,7-20)8-29-16/h9-16,19-26H,3-8H2,1-2H3/t10-,11-,12+,13-,14+,15-,16+,17+,18-/m1/s1
AuxInfo	1/0/N:10,11,14,15,12,16,13,1,17,6,3,2,4,5,7,8,18,9,27,26,22,21,23,24,28,25,30,29,19,20/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3;s4;s5;s1s5;;;s6;s9;;s14;;s10s11;s14s16s17;s1s8;s6s7;s2;s3;s4;s5;s9;s13;s16;s18;s8s12;s7s15;s1;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;s22;s23;s24;s25;s26;s27;s28;/rC:-6.8703,1.1004,0;;-.8675,.4975,0;.8675,.4975,0;-5.3673,1.7101,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2976,.7126,0;-6.3397,1.9499,0;3.5344,5.8487,0;4.127,4.5646,0;-2.5903,1.1954,0;-7.9133,2.7155,0;1.9046,4.3177,0;1.5589,3.3794,0;1.312,5.6018,0;3.1887,4.9103,0;2.2504,5.2561,0;-6.2229,.3322,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-5.1267,3.4434,0;-5.9993,2.8902,0;-8.8125,3.153,0;.3737,5.9475,0;2.5961,6.1944,0;-3.5748,1.0198,0;1.2132,2.441,0;-7.2171,.7402,0;-7.2645,1.4079,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-4.8676,1.693,0;-1.0404,1.9719,0;1.3597,1.4149,0;-5.1579,.2325,0;4.0036,5.6758,0;3.0652,6.0215,0;3.7073,6.3179,0;4.2999,5.0338,0;3.9542,4.0955,0;4.5962,4.3918,0;-2.5025,.7032,0;-2.6781,1.6877,0;-8.132,2.2659,0;-7.6945,3.1651,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;1.1392,5.1326,0;1.4849,6.0709,0;3.0158,4.4412,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-4.6634,3.6315,0;-6.3214,3.2726,0;-9.2267,2.873,0;-.0106,5.6276,0;2.2762,6.5787,0;
Duplicates	ChEBI182061_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182061_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182061_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182061_s0.sdf