CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181509_s0 (97035)

Formula C₁₈H₃₂N₂O₁₀

MW 436.46

InChIKey DORNRAAPIXGDPH-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.44

logP -0.8888

PSA 191.72

MR 102.639

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -458.2452

PM7_Total_Energy_ev -5969.4838

PM7_Electronic_Energy_ev -55058.45778

PM7_Dipole_Debye 3.44904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.929

PM7_LUMO_Energy_ev 0.362

PM7_COSMO_Area_square_ang 383.72

PM7_COSMO_Volue_cubic_ang 525.16

PM7_Electron_Affinity_ev -0.362

PM7_Ionization_Energy_ev 9.929

PM7_Energy_Gap_ev 10.291

PM7_Global_Hardness_ev 5.1455

PM7_Global_Softness_ev 0.194344572927801

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -1.286375

PM7_Electrophilicity_ev 2.2234838451073755

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S})-6-[(2~{S})-2-formamido-3-methyl-butanoyl]oxy-2,3,4,5-tetrahydroxy-hexyl] (2~{S})-2-formamido-3-methyl-butanoate

SMILES C(=O)NC(C(=O)OCC(C(C(C(COC(=O)C(C(C)C)NC=O)O)O)O)O)C(C)C

Canonical_SMILES O=CN[C@H](C(=O)OC[C@@H]([C@H]([C@H]([C@H](COC(=O)[C@H](C(C)C)NC=O)O)O)O)O)C(C)C

InChI 1/C18H32N2O10/c1-9(2)13(19-7-21)17(27)29-5-11(23)15(25)16(26)12(24)6-30-18(28)14(10(3)4)20-8-22/h7-16,23-26H,5-6H2,1-4H3,(H,19,21)(H,20,22)/f/h19-20H

InChI_3D 1S/C18H32N2O10/c1-9(2)13(19-7-21)17(27)29-5-11(23)15(25)16(26)12(24)6-30-18(28)14(10(3)4)20-8-22/h7-16,23-26H,5-6H2,1-4H3,(H,19,21)(H,20,22)/t11-,12-,13-,14-,15-,16+/m0/s1

AuxInfo 1/1/N:5,6,7,8,9,10,1,2,13,14,15,16,11,12,17,18,3,4,19,20,21,22,25,26,27,28,23,24,29,30/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/gE:(1,2)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4;s5s6s11;s7s8s12;s9;s10;s15;s16s17;s1s11;s2s12;d1;d2;d3;d4;s15;s16;s17;s18;s3s9;s4s10;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s26;s27;s28;/rC:;-4.732,10,0;-1.5,.134,0;-3.232,8.134,0;-2.5,-1.866,0;-1.5,-2.866,0;-2.232,10.134,0;-3.232,11.134,0;-2.366,1.634,0;-2.366,6.634,0;-1.5,-.866,0;-3.232,9.134,0;-1.5,-1.866,0;-3.232,10.134,0;-2.366,2.634,0;-2.366,5.634,0;-2.366,3.634,0;-2.366,4.634,0;-.5,-.866,0;-4.232,9.134,0;1,0,0;-5.732,10,0;-.634,.634,0;-4.0981,7.634,0;-3.366,2.634,0;-1.366,5.634,0;-1.366,3.634,0;-3.366,4.634,0;-2.366,.634,0;-2.366,7.634,0;-.25,.433,0;-4.482,10.433,0;-2.5,-1.366,0;-2.5,-2.366,0;-3,-1.866,0;-2,-2.866,0;-1,-2.866,0;-1.5,-3.366,0;-2.232,9.634,0;-2.232,10.634,0;-1.732,10.134,0;-2.732,11.134,0;-3.732,11.134,0;-3.232,11.634,0;-1.866,1.634,0;-2.866,1.634,0;-2.866,6.634,0;-1.866,6.634,0;-2,-.866,0;-2.732,9.134,0;-1,-1.866,0;-3.732,10.134,0;-1.866,2.634,0;-2.866,5.634,0;-2.866,3.634,0;-1.866,4.634,0;-.25,-1.299,0;-4.482,8.701,0;-3.616,2.201,0;-1.116,6.067,0;-1.116,3.201,0;-3.616,5.067,0;

Duplicates ChEBI181509_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181509_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181509_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181509_s0.sdf

Formula	C₁₈H₃₂N₂O₁₀
MW	436.46
InChIKey	DORNRAAPIXGDPH-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.44
logP	-0.8888
PSA	191.72
MR	102.639
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-458.2452
PM7_Total_Energy_ev	-5969.4838
PM7_Electronic_Energy_ev	-55058.45778
PM7_Dipole_Debye	3.44904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.929
PM7_LUMO_Energy_ev	0.362
PM7_COSMO_Area_square_ang	383.72
PM7_COSMO_Volue_cubic_ang	525.16
PM7_Electron_Affinity_ev	-0.362
PM7_Ionization_Energy_ev	9.929
PM7_Energy_Gap_ev	10.291
PM7_Global_Hardness_ev	5.1455
PM7_Global_Softness_ev	0.194344572927801
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-1.286375
PM7_Electrophilicity_ev	2.2234838451073755
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S})-6-[(2~{S})-2-formamido-3-methyl-butanoyl]oxy-2,3,4,5-tetrahydroxy-hexyl] (2~{S})-2-formamido-3-methyl-butanoate
SMILES	C(=O)NC(C(=O)OCC(C(C(C(COC(=O)C(C(C)C)NC=O)O)O)O)O)C(C)C
Canonical_SMILES	O=CN[C@H](C(=O)OC[C@@H]([C@H]([C@H]([C@H](COC(=O)[C@H](C(C)C)NC=O)O)O)O)O)C(C)C
InChI	1/C18H32N2O10/c1-9(2)13(19-7-21)17(27)29-5-11(23)15(25)16(26)12(24)6-30-18(28)14(10(3)4)20-8-22/h7-16,23-26H,5-6H2,1-4H3,(H,19,21)(H,20,22)/f/h19-20H
InChI_3D	1S/C18H32N2O10/c1-9(2)13(19-7-21)17(27)29-5-11(23)15(25)16(26)12(24)6-30-18(28)14(10(3)4)20-8-22/h7-16,23-26H,5-6H2,1-4H3,(H,19,21)(H,20,22)/t11-,12-,13-,14-,15-,16+/m0/s1
AuxInfo	1/1/N:5,6,7,8,9,10,1,2,13,14,15,16,11,12,17,18,3,4,19,20,21,22,25,26,27,28,23,24,29,30/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/gE:(1,2)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4;s5s6s11;s7s8s12;s9;s10;s15;s16s17;s1s11;s2s12;d1;d2;d3;d4;s15;s16;s17;s18;s3s9;s4s10;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s26;s27;s28;/rC:;-4.732,10,0;-1.5,.134,0;-3.232,8.134,0;-2.5,-1.866,0;-1.5,-2.866,0;-2.232,10.134,0;-3.232,11.134,0;-2.366,1.634,0;-2.366,6.634,0;-1.5,-.866,0;-3.232,9.134,0;-1.5,-1.866,0;-3.232,10.134,0;-2.366,2.634,0;-2.366,5.634,0;-2.366,3.634,0;-2.366,4.634,0;-.5,-.866,0;-4.232,9.134,0;1,0,0;-5.732,10,0;-.634,.634,0;-4.0981,7.634,0;-3.366,2.634,0;-1.366,5.634,0;-1.366,3.634,0;-3.366,4.634,0;-2.366,.634,0;-2.366,7.634,0;-.25,.433,0;-4.482,10.433,0;-2.5,-1.366,0;-2.5,-2.366,0;-3,-1.866,0;-2,-2.866,0;-1,-2.866,0;-1.5,-3.366,0;-2.232,9.634,0;-2.232,10.634,0;-1.732,10.134,0;-2.732,11.134,0;-3.732,11.134,0;-3.232,11.634,0;-1.866,1.634,0;-2.866,1.634,0;-2.866,6.634,0;-1.866,6.634,0;-2,-.866,0;-2.732,9.134,0;-1,-1.866,0;-3.732,10.134,0;-1.866,2.634,0;-2.866,5.634,0;-2.866,3.634,0;-1.866,4.634,0;-.25,-1.299,0;-4.482,8.701,0;-3.616,2.201,0;-1.116,6.067,0;-1.116,3.201,0;-3.616,5.067,0;
Duplicates	ChEBI181509_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181509_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181509_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181509_s0.sdf