CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185623_s0 (100232)

Formula C₁₇H₃₀O₁₅

MW 474.42

InChIKey KXPJZDSXKZWJBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 15

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -5.2

logP -6.9339

PSA 248.45

MR 94.534

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -625.00636

PM7_Total_Energy_ev -6921.63706

PM7_Electronic_Energy_ev -57857.2374

PM7_Dipole_Debye 4.31114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.156

PM7_LUMO_Energy_ev 0.5

PM7_COSMO_Area_square_ang 435.85

PM7_COSMO_Volue_cubic_ang 509.24

PM7_Electron_Affinity_ev -0.5

PM7_Ionization_Energy_ev 10.156

PM7_Energy_Gap_ev 10.656

PM7_Global_Hardness_ev 5.328

PM7_Global_Softness_ev 0.18768768768768768

PM7_Chemical_Potential_ev -4.828

PM7_Electronigativity_ev 4.828

PM7_Back_Donation_Energy_ev -1.332

PM7_Electrophilicity_ev 2.1874609609609608

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-5-[(2~{S},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,6-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OCC2C(C(C(C(O2)O)OC3C(C(C(O3)CO)O)O)O)O)CO)O)O

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

InChI 1/C17H30O15/c18-1-4-7(20)10(23)13(26)16(30-4)28-3-6-9(22)11(24)14(15(27)29-6)32-17-12(25)8(21)5(2-19)31-17/h4-27H,1-3H2

InChI_3D 1S/C17H30O15/c18-1-4-7(20)10(23)13(26)16(30-4)28-3-6-9(22)11(24)14(15(27)29-6)32-17-12(25)8(21)5(2-19)31-17/h4-27H,1-3H2/t4-,5-,6+,7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-/m0/s1

AuxInfo 1/0/N:15,16,17,9,11,10,3,5,4,1,2,7,6,8,14,13,12,29,30,23,25,24,21,22,27,26,28,32,20,19,18,31/rA:62cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s5;s2;s3;s4;s5;s7;s6;s8;s9;s11;s10;s11s12;s9s13;s10s14;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s8s12;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;2.4787,6.7278,0;-.8675,.4975,0;2.8161,5.7864,0;-1.8151,9.6287,0;.8675,.4975,0;-1.8229,8.6272,0;1.4958,6.9121,0;-.8675,1.5027,0;2.1639,5.0215,0;-.8609,9.9278,0;-.8735,8.308,0;.8675,1.5027,0;.8437,6.1471,0;-1.4725,3.1448,0;.6602,10.7932,0;1.5589,3.3794,0;-.2764,9.1159,0;0,2.0104,0;1.1744,5.198,0;1.1236,-1.3417,0;2.4942,8.4777,0;-1.4629,-1.1481,0;4.3368,6.6524,0;-3.557,9.4608,0;2.5912,.7997,0;-2.2027,6.919,0;-.0282,5.6574,0;-1.8182,4.0831,0;1.5293,11.2876,0;-.0119,7.8004,0;1.2132,2.441,0;-.321,-.3833,0;2.9717,6.8112,0;-1.36,.5838,0;3.1348,5.4012,0;-1.9144,10.1187,0;1.0376,.0273,0;-2.3196,8.6838,0;1.6714,7.3802,0;-1.3597,1.4149,0;2.5955,4.7689,0;-1.0605,10.3863,0;-1.0812,7.8532,0;1.3597,1.4149,0;.526,6.5333,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.4129,11.2277,0;.9074,10.3586,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;2.9294,8.7239,0;-1.9551,-1.2359,0;4.7683,6.3998,0;-3.8474,9.8679,0;2.9122,.4164,0;-2.6797,6.7689,0;-.0341,5.1574,0;-2.311,4.168,0;1.5325,11.7876,0;

Duplicates ChEBI185623_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185623_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185623_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185623_s0.sdf

Formula	C₁₇H₃₀O₁₅
MW	474.42
InChIKey	KXPJZDSXKZWJBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	15
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-5.2
logP	-6.9339
PSA	248.45
MR	94.534
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-625.00636
PM7_Total_Energy_ev	-6921.63706
PM7_Electronic_Energy_ev	-57857.2374
PM7_Dipole_Debye	4.31114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.156
PM7_LUMO_Energy_ev	0.5
PM7_COSMO_Area_square_ang	435.85
PM7_COSMO_Volue_cubic_ang	509.24
PM7_Electron_Affinity_ev	-0.5
PM7_Ionization_Energy_ev	10.156
PM7_Energy_Gap_ev	10.656
PM7_Global_Hardness_ev	5.328
PM7_Global_Softness_ev	0.18768768768768768
PM7_Chemical_Potential_ev	-4.828
PM7_Electronigativity_ev	4.828
PM7_Back_Donation_Energy_ev	-1.332
PM7_Electrophilicity_ev	2.1874609609609608
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-5-[(2~{S},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,6-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OCC2C(C(C(C(O2)O)OC3C(C(C(O3)CO)O)O)O)O)CO)O)O
Canonical_SMILES	OC[C@@H]1O[C@H]([C@H]([C@H]1O)O)O[C@H]1[C@H](O)O[C@@H]([C@@H]([C@@H]1O)O)CO[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C17H30O15/c18-1-4-7(20)10(23)13(26)16(30-4)28-3-6-9(22)11(24)14(15(27)29-6)32-17-12(25)8(21)5(2-19)31-17/h4-27H,1-3H2
InChI_3D	1S/C17H30O15/c18-1-4-7(20)10(23)13(26)16(30-4)28-3-6-9(22)11(24)14(15(27)29-6)32-17-12(25)8(21)5(2-19)31-17/h4-27H,1-3H2/t4-,5-,6+,7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-/m0/s1
AuxInfo	1/0/N:15,16,17,9,11,10,3,5,4,1,2,7,6,8,14,13,12,29,30,23,25,24,21,22,27,26,28,32,20,19,18,31/rA:62cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s5;s2;s3;s4;s5;s7;s6;s8;s9;s11;s10;s11s12;s9s13;s10s14;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s8s12;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;2.4787,6.7278,0;-.8675,.4975,0;2.8161,5.7864,0;-1.8151,9.6287,0;.8675,.4975,0;-1.8229,8.6272,0;1.4958,6.9121,0;-.8675,1.5027,0;2.1639,5.0215,0;-.8609,9.9278,0;-.8735,8.308,0;.8675,1.5027,0;.8437,6.1471,0;-1.4725,3.1448,0;.6602,10.7932,0;1.5589,3.3794,0;-.2764,9.1159,0;0,2.0104,0;1.1744,5.198,0;1.1236,-1.3417,0;2.4942,8.4777,0;-1.4629,-1.1481,0;4.3368,6.6524,0;-3.557,9.4608,0;2.5912,.7997,0;-2.2027,6.919,0;-.0282,5.6574,0;-1.8182,4.0831,0;1.5293,11.2876,0;-.0119,7.8004,0;1.2132,2.441,0;-.321,-.3833,0;2.9717,6.8112,0;-1.36,.5838,0;3.1348,5.4012,0;-1.9144,10.1187,0;1.0376,.0273,0;-2.3196,8.6838,0;1.6714,7.3802,0;-1.3597,1.4149,0;2.5955,4.7689,0;-1.0605,10.3863,0;-1.0812,7.8532,0;1.3597,1.4149,0;.526,6.5333,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.4129,11.2277,0;.9074,10.3586,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;2.9294,8.7239,0;-1.9551,-1.2359,0;4.7683,6.3998,0;-3.8474,9.8679,0;2.9122,.4164,0;-2.6797,6.7689,0;-.0341,5.1574,0;-2.311,4.168,0;1.5325,11.7876,0;
Duplicates	ChEBI185623_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185623_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185623_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185623_s0.sdf