CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35930_s0 (11689)

Formula C₂₀H₃₅NO₁₅

MW 529.49

InChIKey HUMHYXGDUOGHTG-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 16

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -5.09

logP -6.0107

PSA 257.32

MR 110.795

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -647.90043

PM7_Total_Energy_ev -7544.74229

PM7_Electronic_Energy_ev -76011.67082

PM7_Dipole_Debye 5.00827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.892

PM7_LUMO_Energy_ev 0.723

PM7_COSMO_Area_square_ang 438.73

PM7_COSMO_Volue_cubic_ang 590.95

PM7_Electron_Affinity_ev -0.723

PM7_Ionization_Energy_ev 9.892

PM7_Energy_Gap_ev 10.615

PM7_Global_Hardness_ev 5.3075

PM7_Global_Softness_ev 0.18841262364578426

PM7_Chemical_Potential_ev -4.5845

PM7_Electronigativity_ev 4.5845

PM7_Back_Donation_Energy_ev -1.326875

PM7_Electrophilicity_ev 1.9799943711728685

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

SMILES C(=O)(C)NC1C(C(C(OC1OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)O)CO)O)CO)O)O

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

InChI 1/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18+,19+,20-/m0/s1

AuxInfo 1/1/N:18,17,19,20,11,1,12,13,2,7,6,8,3,4,9,5,10,16,14,15,21,33,34,22,29,28,30,26,27,31,32,23,25,24,35,36/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s4;s5;s4;s5;s7;s6;s8;s2;s9;s10;s1;s11;s12;s13;s1s2;d1;s11s15;s12s14;s13s16;s3;s4;s6;s7;s8;s9;s16;s19;s20;s5s14;s10s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;-3.073,6.1823,0;-4.3131,.8882,0;.8675,.4975,0;-4.0569,6.3608,0;-5.1762,.3831,0;-2.73,5.2429,0;-4.3132,1.8882,0;-4.7046,5.592,0;.8675,1.5027,0;-6.0482,.8831,0;-.8675,1.5027,0;-3.3777,4.4742,0;-5.1852,2.3882,0;-1.1588,-2.8533,0;-5.8242,6.937,0;1.4725,3.1448,0;-7.7737,1.1752,0;-1.4629,-1.1481,0;.1659,-1.7374,0;-4.3682,4.6448,0;0,2.0104,0;-6.0571,1.8882,0;1.1236,-1.3417,0;-1.3492,6.4845,0;2.5912,.7997,0;-3.452,8.0029,0;-4.0449,-.952,0;-1.6065,3.9012,0;-5.8272,3.1549,0;1.8182,4.0831,0;-8.7597,1.3421,0;-2.5903,1.1954,0;-3.7179,3.5338,0;-1.36,.5838,0;-.321,-.3833,0;-3.0715,6.6823,0;-4.1403,.419,0;1.0376,.0273,0;-4.4892,6.6121,0;-5.4961,-.0012,0;-2.297,5.4929,0;-3.8207,1.8019,0;-5.1391,5.3446,0;1.3597,1.4149,0;-6.2169,.4125,0;-1.0404,1.9719,0;-2.9447,4.2242,0;-4.8641,2.7716,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-5.4399,7.2569,0;-6.2085,6.6171,0;-6.1441,7.3213,0;1.0033,3.3177,0;1.9417,2.9719,0;-7.8571,.6822,0;-7.6903,1.6682,0;-1.9551,-1.2359,0;1.6161,-1.2553,0;-1.1778,6.9542,0;2.9122,.4164,0;-3.7719,8.3872,0;-4.2136,-1.4227,0;-1.114,3.9876,0;-6.3197,3.0686,0;1.4983,4.4674,0;-9.0784,.9568,0;

Duplicates ChEBI35930_s0;ChEBI61012;ChEBI68436;ChEBI147974

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35930_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35930_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35930_s0.sdf

Formula	C₂₀H₃₅NO₁₅
MW	529.49
InChIKey	HUMHYXGDUOGHTG-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	16
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-5.09
logP	-6.0107
PSA	257.32
MR	110.795
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-647.90043
PM7_Total_Energy_ev	-7544.74229
PM7_Electronic_Energy_ev	-76011.67082
PM7_Dipole_Debye	5.00827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.892
PM7_LUMO_Energy_ev	0.723
PM7_COSMO_Area_square_ang	438.73
PM7_COSMO_Volue_cubic_ang	590.95
PM7_Electron_Affinity_ev	-0.723
PM7_Ionization_Energy_ev	9.892
PM7_Energy_Gap_ev	10.615
PM7_Global_Hardness_ev	5.3075
PM7_Global_Softness_ev	0.18841262364578426
PM7_Chemical_Potential_ev	-4.5845
PM7_Electronigativity_ev	4.5845
PM7_Back_Donation_Energy_ev	-1.326875
PM7_Electrophilicity_ev	1.9799943711728685
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)O)CO)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18+,19+,20-/m0/s1
AuxInfo	1/1/N:18,17,19,20,11,1,12,13,2,7,6,8,3,4,9,5,10,16,14,15,21,33,34,22,29,28,30,26,27,31,32,23,25,24,35,36/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s3;s4;s5;s4;s5;s7;s6;s8;s2;s9;s10;s1;s11;s12;s13;s1s2;d1;s11s15;s12s14;s13s16;s3;s4;s6;s7;s8;s9;s16;s19;s20;s5s14;s10s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;-3.073,6.1823,0;-4.3131,.8882,0;.8675,.4975,0;-4.0569,6.3608,0;-5.1762,.3831,0;-2.73,5.2429,0;-4.3132,1.8882,0;-4.7046,5.592,0;.8675,1.5027,0;-6.0482,.8831,0;-.8675,1.5027,0;-3.3777,4.4742,0;-5.1852,2.3882,0;-1.1588,-2.8533,0;-5.8242,6.937,0;1.4725,3.1448,0;-7.7737,1.1752,0;-1.4629,-1.1481,0;.1659,-1.7374,0;-4.3682,4.6448,0;0,2.0104,0;-6.0571,1.8882,0;1.1236,-1.3417,0;-1.3492,6.4845,0;2.5912,.7997,0;-3.452,8.0029,0;-4.0449,-.952,0;-1.6065,3.9012,0;-5.8272,3.1549,0;1.8182,4.0831,0;-8.7597,1.3421,0;-2.5903,1.1954,0;-3.7179,3.5338,0;-1.36,.5838,0;-.321,-.3833,0;-3.0715,6.6823,0;-4.1403,.419,0;1.0376,.0273,0;-4.4892,6.6121,0;-5.4961,-.0012,0;-2.297,5.4929,0;-3.8207,1.8019,0;-5.1391,5.3446,0;1.3597,1.4149,0;-6.2169,.4125,0;-1.0404,1.9719,0;-2.9447,4.2242,0;-4.8641,2.7716,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-5.4399,7.2569,0;-6.2085,6.6171,0;-6.1441,7.3213,0;1.0033,3.3177,0;1.9417,2.9719,0;-7.8571,.6822,0;-7.6903,1.6682,0;-1.9551,-1.2359,0;1.6161,-1.2553,0;-1.1778,6.9542,0;2.9122,.4164,0;-3.7719,8.3872,0;-4.2136,-1.4227,0;-1.114,3.9876,0;-6.3197,3.0686,0;1.4983,4.4674,0;-9.0784,.9568,0;
Duplicates	ChEBI35930_s0;ChEBI61012;ChEBI68436;ChEBI147974
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35930_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35930_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35930_s0.sdf