CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37557_p7 (12118)

Formula C₁₀H₁₉NO₈

MW 281.26

InChIKey DHIKRLNYEAMDOC-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.06

logP -4.1135

PSA 164.32

MR 60.6241

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.32934

PM7_Total_Energy_ev -4032.58668

PM7_Electronic_Energy_ev -27687.42155

PM7_Dipole_Debye 9.40286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev 0.292

PM7_COSMO_Area_square_ang 272.14

PM7_COSMO_Volue_cubic_ang 318.51

PM7_Electron_Affinity_ev -0.292

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 9.776

PM7_Global_Hardness_ev 4.888

PM7_Global_Softness_ev 0.20458265139116202

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -1.222

PM7_Electrophilicity_ev 2.160721767594108

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

SMILES C(=O)(C(C(C)OC1C(C(C(C(O1)CO)O)O)O)[NH3+])[O-]

Canonical_SMILES OC[C@H]1O[C@H](O[C@@H]([C@@H](C(=O)O)[NH3+])C)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C10H19NO8/c1-3(5(11)9(16)17)18-10-8(15)7(14)6(13)4(2-12)19-10/h3-8,10,12-15H,2,11H2,1H3,(H,16,17)/f/h11H

InChI_3D 1S/C10H19NO8/c1-3(5(11)9(16)17)18-10-8(15)7(14)6(13)4(2-12)19-10/h3-8,10,12-15H,2,11H2,1H3,(H,16,17)/p+1/t3-,4-,5+,6-,7+,8+,10+/m1/s1

AuxInfo 1/1/N:7,8,10,5,9,3,2,4,1,6,11,18,16,15,17,12,14,19,13/E:(16,17)/F:m/E:m/rA:38cCCCCCCCCCCN+OOO-OOOOOHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5;s1;s7s9;s9;d1;s5s6;s1;s2;s3;s4;s8;s6s10;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s10;s11;s11;s15;s16;s17;s18;s11;/rC:2.843,3.972,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6206,3.7251,0;-1.4725,3.1448,0;2.4973,3.0337,0;1.5589,3.3794,0;3.4356,2.688,0;2.2032,4.7406,0;0,2.0104,0;3.8285,4.1418,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.3244,2.5645,0;1.7318,3.8486,0;3.6085,3.1571,0;3.2628,2.2188,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.9048,2.5151,0;

Duplicates ChEBI37557_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37557_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37557_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37557_p7.sdf

Formula	C₁₀H₁₉NO₈
MW	281.26
InChIKey	DHIKRLNYEAMDOC-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.06
logP	-4.1135
PSA	164.32
MR	60.6241
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.32934
PM7_Total_Energy_ev	-4032.58668
PM7_Electronic_Energy_ev	-27687.42155
PM7_Dipole_Debye	9.40286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	0.292
PM7_COSMO_Area_square_ang	272.14
PM7_COSMO_Volue_cubic_ang	318.51
PM7_Electron_Affinity_ev	-0.292
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	9.776
PM7_Global_Hardness_ev	4.888
PM7_Global_Softness_ev	0.20458265139116202
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-1.222
PM7_Electrophilicity_ev	2.160721767594108
OPENEYE_Name	(2~{S},3~{R})-2-azaniumyl-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanoate
SMILES	C(=O)(C(C(C)OC1C(C(C(C(O1)CO)O)O)O)[NH3+])[O-]
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]([C@@H](C(=O)O)[NH3+])C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C10H19NO8/c1-3(5(11)9(16)17)18-10-8(15)7(14)6(13)4(2-12)19-10/h3-8,10,12-15H,2,11H2,1H3,(H,16,17)/f/h11H
InChI_3D	1S/C10H19NO8/c1-3(5(11)9(16)17)18-10-8(15)7(14)6(13)4(2-12)19-10/h3-8,10,12-15H,2,11H2,1H3,(H,16,17)/p+1/t3-,4-,5+,6-,7+,8+,10+/m1/s1
AuxInfo	1/1/N:7,8,10,5,9,3,2,4,1,6,11,18,16,15,17,12,14,19,13/E:(16,17)/F:m/E:m/rA:38cCCCCCCCCCCN+OOO-OOOOOHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5;s1;s7s9;s9;d1;s5s6;s1;s2;s3;s4;s8;s6s10;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s10;s11;s11;s15;s16;s17;s18;s11;/rC:2.843,3.972,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.6206,3.7251,0;-1.4725,3.1448,0;2.4973,3.0337,0;1.5589,3.3794,0;3.4356,2.688,0;2.2032,4.7406,0;0,2.0104,0;3.8285,4.1418,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.3244,2.5645,0;1.7318,3.8486,0;3.6085,3.1571,0;3.2628,2.2188,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.9048,2.5151,0;
Duplicates	ChEBI37557_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37557_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37557_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37557_p7.sdf