CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18113_s0 (6832)

Formula C₁₄H₂₅NO₁₁

MW 383.35

InChIKey HMQPEDMEOBLSQB-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 12

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -4.53

logP -4.8625

PSA 198.4

MR 79.5733

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -465.75603

PM7_Total_Energy_ev -5491.41834

PM7_Electronic_Energy_ev -44475.73017

PM7_Dipole_Debye 5.68978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.955

PM7_LUMO_Energy_ev 0.98

PM7_COSMO_Area_square_ang 355.82

PM7_COSMO_Volue_cubic_ang 427.82

PM7_Electron_Affinity_ev -0.98

PM7_Ionization_Energy_ev 9.955

PM7_Energy_Gap_ev 10.935

PM7_Global_Hardness_ev 5.4675

PM7_Global_Softness_ev 0.18289894833104708

PM7_Chemical_Potential_ev -4.4875

PM7_Electronigativity_ev 4.4875

PM7_Back_Donation_Energy_ev -1.366875

PM7_Electrophilicity_ev 1.8415780749885688

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

SMILES C(=O)(C)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)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]1O)O)O)NC(=O)C

InChI 1/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/f/h15H

InChI_3D 1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14+/m1/s1

AuxInfo 1/1/N:12,14,13,1,9,8,2,6,5,4,7,3,10,11,15,25,24,16,21,20,19,22,23,17,18,26/F:m/rA:51cCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s4;s4;s5;s6;s2;s7;s1;s8;s9;s1s2;d1;s8s10;s9s11;s4;s5;s6;s7;s10;s13;s14;s3s11;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s19;s20;s21;s22;s23;s24;s25;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;2.6377,-3.6084,0;.8675,.4975,0;1.7746,-4.1135,0;2.6376,-2.6083,0;.8675,1.5027,0;.9026,-3.6135,0;-.8675,1.5027,0;1.7656,-2.1083,0;-3.0916,-.5589,0;1.4725,3.1448,0;-.8229,-3.3215,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;0,2.0104,0;.8937,-2.6083,0;4.3605,-3.301,0;2.5912,.7997,0;2.906,-5.4485,0;3.2329,-.9627,0;-2.5903,1.1954,0;1.8182,4.0831,0;-1.8089,-3.1546,0;1.1236,-1.3417,0;-1.36,.5838,0;-.321,-.3833,0;2.8106,-4.0775,0;1.0376,.0273,0;1.4547,-4.4978,0;3.1301,-2.6947,0;1.3597,1.4149,0;.7339,-4.0841,0;-1.0404,1.9719,0;2.0866,-1.725,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.1407,-1.5305,0;4.6827,-3.6834,0;2.9122,.4164,0;2.7373,-5.9192,0;3.7251,-.8749,0;-2.9125,1.5778,0;1.4983,4.4674,0;-2.1276,-3.5399,0;

Duplicates ChEBI18113_s0;ChEBI27707_s0;ChEBI60931_s0;ChEBI60944;ChEBI61243;ChEBI61246;ChEBI61820;ChEBI64528;ChEBI145589;ChEBI145593;ChEBI145596;ChEBI145627;ChEBI146500_s0;ChEBI146727;ChEBI147144;ChEBI147845;ChEBI148178;ChEBI152040_s0;ChEBI153540_s0;ChEBI157043_s0;ChEBI546807_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18113_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18113_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18113_s0.sdf

Formula	C₁₄H₂₅NO₁₁
MW	383.35
InChIKey	HMQPEDMEOBLSQB-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	12
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-4.53
logP	-4.8625
PSA	198.4
MR	79.5733
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-465.75603
PM7_Total_Energy_ev	-5491.41834
PM7_Electronic_Energy_ev	-44475.73017
PM7_Dipole_Debye	5.68978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.955
PM7_LUMO_Energy_ev	0.98
PM7_COSMO_Area_square_ang	355.82
PM7_COSMO_Volue_cubic_ang	427.82
PM7_Electron_Affinity_ev	-0.98
PM7_Ionization_Energy_ev	9.955
PM7_Energy_Gap_ev	10.935
PM7_Global_Hardness_ev	5.4675
PM7_Global_Softness_ev	0.18289894833104708
PM7_Chemical_Potential_ev	-4.4875
PM7_Electronigativity_ev	4.4875
PM7_Back_Donation_Energy_ev	-1.366875
PM7_Electrophilicity_ev	1.8415780749885688
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{R},6~{R})-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)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]1O)O)O)NC(=O)C
InChI	1/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/f/h15H
InChI_3D	1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14+/m1/s1
AuxInfo	1/1/N:12,14,13,1,9,8,2,6,5,4,7,3,10,11,15,25,24,16,21,20,19,22,23,17,18,26/F:m/rA:51cCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s4;s4;s5;s6;s2;s7;s1;s8;s9;s1s2;d1;s8s10;s9s11;s4;s5;s6;s7;s10;s13;s14;s3s11;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s19;s20;s21;s22;s23;s24;s25;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;2.6377,-3.6084,0;.8675,.4975,0;1.7746,-4.1135,0;2.6376,-2.6083,0;.8675,1.5027,0;.9026,-3.6135,0;-.8675,1.5027,0;1.7656,-2.1083,0;-3.0916,-.5589,0;1.4725,3.1448,0;-.8229,-3.3215,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;0,2.0104,0;.8937,-2.6083,0;4.3605,-3.301,0;2.5912,.7997,0;2.906,-5.4485,0;3.2329,-.9627,0;-2.5903,1.1954,0;1.8182,4.0831,0;-1.8089,-3.1546,0;1.1236,-1.3417,0;-1.36,.5838,0;-.321,-.3833,0;2.8106,-4.0775,0;1.0376,.0273,0;1.4547,-4.4978,0;3.1301,-2.6947,0;1.3597,1.4149,0;.7339,-4.0841,0;-1.0404,1.9719,0;2.0866,-1.725,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.1407,-1.5305,0;4.6827,-3.6834,0;2.9122,.4164,0;2.7373,-5.9192,0;3.7251,-.8749,0;-2.9125,1.5778,0;1.4983,4.4674,0;-2.1276,-3.5399,0;
Duplicates	ChEBI18113_s0;ChEBI27707_s0;ChEBI60931_s0;ChEBI60944;ChEBI61243;ChEBI61246;ChEBI61820;ChEBI64528;ChEBI145589;ChEBI145593;ChEBI145596;ChEBI145627;ChEBI146500_s0;ChEBI146727;ChEBI147144;ChEBI147845;ChEBI148178;ChEBI152040_s0;ChEBI153540_s0;ChEBI157043_s0;ChEBI546807_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18113_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18113_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18113_s0.sdf