CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189044_s0 (103318)

Formula C₁₇H₂₈O₁₃

MW 440.4

InChIKey HDSBZMRLPLPFLQ-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -2.7

logP -3.4439

PSA 201.67

MR 92.8108

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -557.44623

PM7_Total_Energy_ev -6304.81735

PM7_Electronic_Energy_ev -56162.98742

PM7_Dipole_Debye 4.75685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.022

PM7_LUMO_Energy_ev 0.675

PM7_COSMO_Area_square_ang 383.18

PM7_COSMO_Volue_cubic_ang 486.61

PM7_Electron_Affinity_ev -0.675

PM7_Ionization_Energy_ev 10.022

PM7_Energy_Gap_ev 10.697

PM7_Global_Hardness_ev 5.3485

PM7_Global_Softness_ev 0.18696830887164625

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.337125

PM7_Electrophilicity_ev 2.041843717864822

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R},6~{R})-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4-dihydroxy-6-[(2~{S})-2-hydroxypropoxy]carbonyl-5-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OC)O)O)OC2C(C(C(C(O2)C(=O)OCC(C)O)C)O)O)O

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

InChI 1/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24)/t5-,6-,7-,8+,9-,10+,11+,12+,13+,16+,17-/m0/s1

AuxInfo 1/1/N:14,13,15,16,17,5,7,8,9,10,4,6,3,1,2,12,11,27,23,24,25,26,18,22,19,30,28,21,29,20/E:(23,24)/F:14,13,15,16,17,5,7,8,9,10,4,6,3,1,2,12,11,27,23,24,25,26,22,18,19,30,28,21,29,20/rA:58cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s3;s5;s6;s7;s8;s9;s10;s5;;;;s14s16;d1;d2;s3s12;s4s11;s1;s7;s8;s9;s10;s17;s2s16;s6s11;s12s15;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s22;s23;s24;s25;s26;s27;/rC:-1.2132,2.441,0;-5.259,-2.416,0;-.8675,1.5027,0;-3.538,-2.0987,0;-3.5321,-3.1038,0;-.8675,.4975,0;-2.6617,-3.5962,0;;-1.7972,-3.0937,0;.8675,.4975,0;-1.8031,-2.0885,0;.8675,1.5027,0;-4.1178,-4.7529,0;-8.5439,-3.9025,0;1.8182,4.0831,0;-6.5771,-3.5397,0;-7.5605,-3.7211,0;-.5734,3.2096,0;-5.9078,-1.655,0;0,2.0104,0;-2.6735,-1.5859,0;-2.1987,2.6108,0;-1.5303,-4.9313,0;1.1236,-1.3417,0;-.0753,-2.7813,0;2.5912,.7997,0;-7.7418,-2.7377,0;-5.5937,-3.3584,0;-1.4629,-1.1481,0;1.4725,3.1448,0;-1.3597,1.4149,0;-3.7136,-1.6305,0;-4.0251,-3.0204,0;-1.36,.5838,0;-2.9805,-3.9814,0;-.321,-.3833,0;-1.6243,-3.5628,0;1.0376,.0273,0;-1.3103,-2.1734,0;1.3597,1.4149,0;-3.6466,-4.9203,0;-4.589,-4.5856,0;-4.2851,-5.2241,0;-8.4532,-4.3942,0;-8.6346,-3.4107,0;-9.0356,-3.9931,0;2.2874,3.9103,0;1.349,4.256,0;1.9911,4.5523,0;-6.6677,-3.048,0;-6.4864,-4.0314,0;-7.4698,-4.2128,0;-2.3716,3.08,0;-1.699,-5.402,0;.9521,-1.8113,0;.248,-3.1628,0;2.9122,.4164,0;-8.213,-2.5704,0;

Duplicates ChEBI189044_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189044_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189044_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189044_s0.sdf

Formula	C₁₇H₂₈O₁₃
MW	440.4
InChIKey	HDSBZMRLPLPFLQ-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-2.7
logP	-3.4439
PSA	201.67
MR	92.8108
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-557.44623
PM7_Total_Energy_ev	-6304.81735
PM7_Electronic_Energy_ev	-56162.98742
PM7_Dipole_Debye	4.75685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.022
PM7_LUMO_Energy_ev	0.675
PM7_COSMO_Area_square_ang	383.18
PM7_COSMO_Volue_cubic_ang	486.61
PM7_Electron_Affinity_ev	-0.675
PM7_Ionization_Energy_ev	10.022
PM7_Energy_Gap_ev	10.697
PM7_Global_Hardness_ev	5.3485
PM7_Global_Softness_ev	0.18696830887164625
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.337125
PM7_Electrophilicity_ev	2.041843717864822
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R},6~{R})-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4-dihydroxy-6-[(2~{S})-2-hydroxypropoxy]carbonyl-5-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC)O)O)OC2C(C(C(C(O2)C(=O)OCC(C)O)C)O)O)O
Canonical_SMILES	CO[C@@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C(=O)OC[C@@H](O)C)[C@H]([C@@H]([C@@H]1O)O)C
InChI	1/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24)/t5-,6-,7-,8+,9-,10+,11+,12+,13+,16+,17-/m0/s1
AuxInfo	1/1/N:14,13,15,16,17,5,7,8,9,10,4,6,3,1,2,12,11,27,23,24,25,26,18,22,19,30,28,21,29,20/E:(23,24)/F:14,13,15,16,17,5,7,8,9,10,4,6,3,1,2,12,11,27,23,24,25,26,22,18,19,30,28,21,29,20/rA:58cCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s3;s5;s6;s7;s8;s9;s10;s5;;;;s14s16;d1;d2;s3s12;s4s11;s1;s7;s8;s9;s10;s17;s2s16;s6s11;s12s15;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s22;s23;s24;s25;s26;s27;/rC:-1.2132,2.441,0;-5.259,-2.416,0;-.8675,1.5027,0;-3.538,-2.0987,0;-3.5321,-3.1038,0;-.8675,.4975,0;-2.6617,-3.5962,0;;-1.7972,-3.0937,0;.8675,.4975,0;-1.8031,-2.0885,0;.8675,1.5027,0;-4.1178,-4.7529,0;-8.5439,-3.9025,0;1.8182,4.0831,0;-6.5771,-3.5397,0;-7.5605,-3.7211,0;-.5734,3.2096,0;-5.9078,-1.655,0;0,2.0104,0;-2.6735,-1.5859,0;-2.1987,2.6108,0;-1.5303,-4.9313,0;1.1236,-1.3417,0;-.0753,-2.7813,0;2.5912,.7997,0;-7.7418,-2.7377,0;-5.5937,-3.3584,0;-1.4629,-1.1481,0;1.4725,3.1448,0;-1.3597,1.4149,0;-3.7136,-1.6305,0;-4.0251,-3.0204,0;-1.36,.5838,0;-2.9805,-3.9814,0;-.321,-.3833,0;-1.6243,-3.5628,0;1.0376,.0273,0;-1.3103,-2.1734,0;1.3597,1.4149,0;-3.6466,-4.9203,0;-4.589,-4.5856,0;-4.2851,-5.2241,0;-8.4532,-4.3942,0;-8.6346,-3.4107,0;-9.0356,-3.9931,0;2.2874,3.9103,0;1.349,4.256,0;1.9911,4.5523,0;-6.6677,-3.048,0;-6.4864,-4.0314,0;-7.4698,-4.2128,0;-2.3716,3.08,0;-1.699,-5.402,0;.9521,-1.8113,0;.248,-3.1628,0;2.9122,.4164,0;-8.213,-2.5704,0;
Duplicates	ChEBI189044_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189044_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189044_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189044_s0.sdf