CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182432_s0_p0 (97548)

Formula C₁₇H₃₀N₂O₁₀

MW 422.43

InChIKey OJDUYMYADCXNAN-SPFTZHTMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -5.39

logP -1.9918

PSA 205.88

MR 96.8362

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.43305

PM7_Total_Energy_ev -5820.01023

PM7_Electronic_Energy_ev -50819.86734

PM7_Dipole_Debye 7.09875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.73

PM7_LUMO_Energy_ev 0.066

PM7_COSMO_Area_square_ang 396.28

PM7_COSMO_Volue_cubic_ang 496.44

PM7_Electron_Affinity_ev -0.066

PM7_Ionization_Energy_ev 9.73

PM7_Energy_Gap_ev 9.796

PM7_Global_Hardness_ev 4.898

PM7_Global_Softness_ev 0.2041649652919559

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -1.2245

PM7_Electrophilicity_ev 2.3834446712944057

OPENEYE_Name (2~{S})-2-[[(2~{S},3~{R})-3-methyl-2-[[(2~{S},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylamino]pentanoyl]amino]pentanedioic acid

SMILES C(=O)(C(C(C)CC)NCC1(C(C(C(CO1)O)O)O)O)NC(C(=O)O)CCC(=O)O

Canonical_SMILES CC[C@H]([C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)NC[C@]1(O)OC[C@H]([C@H]([C@@H]1O)O)O)C

InChI 1/C17H30N2O10/c1-3-8(2)12(15(25)19-9(16(26)27)4-5-11(21)22)18-7-17(28)14(24)13(23)10(20)6-29-17/h8-10,12-14,18,20,23-24,28H,3-7H2,1-2H3,(H,19,25)(H,21,22)(H,26,27)/f/h19,21,26H

InChI_3D 1S/C17H30N2O10/c1-3-8(2)12(15(25)19-9(16(26)27)4-5-11(21)22)18-7-17(28)14(24)13(23)10(20)6-29-17/h8-10,12-14,18,20,23-24,28H,3-7H2,1-2H3,(H,19,25)(H,21,22)(H,26,27)/t8-,9+,10-,12+,13-,14+,17+/m1/s1

AuxInfo 1/1/N:9,10,13,14,11,4,12,17,16,5,2,15,6,7,1,3,8,19,18,26,21,24,27,28,20,22,25,29,23/E:(21,22)(26,27)/F:9,10,13,14,11,4,12,17,16,5,2,15,6,7,1,3,8,19,18,26,24,21,27,28,20,25,22,29,23/rA:59cCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;;;s2;s8;s9;s11;s1;s3s14;s10s13s15;s1s16;s12s15;d1;d2;d3;s4s8;s2;s3;s5;s6;s7;s8;s4;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s24;s25;s26;s27;s28;s29;/rC:3.5299,3.7189,0;8.1116,3.6295,0;5.3249,2.1346,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.0351,6.5056,0;1.3892,4.3649,0;7.1261,3.4597,0;1.2132,2.441,0;2.2049,5.5201,0;6.1406,3.2899,0;2.5444,3.5492,0;5.1551,3.1201,0;2.3746,4.5346,0;4.1697,2.9504,0;1.5589,3.3794,0;3.8756,4.6573,0;8.7514,2.8609,0;4.5564,1.4949,0;0,2.0104,0;8.4573,4.5678,0;6.2633,1.7889,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;2.5278,6.5905,0;1.5424,6.4207,0;1.9502,6.9983,0;1.3043,4.8576,0;1.474,3.8721,0;.8964,4.28,0;7.211,2.9669,0;7.0412,3.9524,0;1.6824,2.2682,0;.744,2.6139,0;1.7121,5.4352,0;2.6976,5.605,0;6.2255,2.7972,0;6.0557,3.7826,0;2.6293,3.0564,0;5.0703,3.6129,0;2.8674,4.6195,0;3.9968,2.4812,0;1.239,3.7637,0;8.9501,4.6527,0;6.3481,1.2962,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;

Duplicates ChEBI182432_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182432_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182432_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182432_s0_p0.sdf

Formula	C₁₇H₃₀N₂O₁₀
MW	422.43
InChIKey	OJDUYMYADCXNAN-SPFTZHTMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-5.39
logP	-1.9918
PSA	205.88
MR	96.8362
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.43305
PM7_Total_Energy_ev	-5820.01023
PM7_Electronic_Energy_ev	-50819.86734
PM7_Dipole_Debye	7.09875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.73
PM7_LUMO_Energy_ev	0.066
PM7_COSMO_Area_square_ang	396.28
PM7_COSMO_Volue_cubic_ang	496.44
PM7_Electron_Affinity_ev	-0.066
PM7_Ionization_Energy_ev	9.73
PM7_Energy_Gap_ev	9.796
PM7_Global_Hardness_ev	4.898
PM7_Global_Softness_ev	0.2041649652919559
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-1.2245
PM7_Electrophilicity_ev	2.3834446712944057
OPENEYE_Name	(2~{S})-2-[[(2~{S},3~{R})-3-methyl-2-[[(2~{S},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylamino]pentanoyl]amino]pentanedioic acid
SMILES	C(=O)(C(C(C)CC)NCC1(C(C(C(CO1)O)O)O)O)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	CC[C@H]([C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)NC[C@]1(O)OC[C@H]([C@H]([C@@H]1O)O)O)C
InChI	1/C17H30N2O10/c1-3-8(2)12(15(25)19-9(16(26)27)4-5-11(21)22)18-7-17(28)14(24)13(23)10(20)6-29-17/h8-10,12-14,18,20,23-24,28H,3-7H2,1-2H3,(H,19,25)(H,21,22)(H,26,27)/f/h19,21,26H
InChI_3D	1S/C17H30N2O10/c1-3-8(2)12(15(25)19-9(16(26)27)4-5-11(21)22)18-7-17(28)14(24)13(23)10(20)6-29-17/h8-10,12-14,18,20,23-24,28H,3-7H2,1-2H3,(H,19,25)(H,21,22)(H,26,27)/t8-,9+,10-,12+,13-,14+,17+/m1/s1
AuxInfo	1/1/N:9,10,13,14,11,4,12,17,16,5,2,15,6,7,1,3,8,19,18,26,21,24,27,28,20,22,25,29,23/E:(21,22)(26,27)/F:9,10,13,14,11,4,12,17,16,5,2,15,6,7,1,3,8,19,18,26,24,21,27,28,20,25,22,29,23/rA:59cCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;;;s2;s8;s9;s11;s1;s3s14;s10s13s15;s1s16;s12s15;d1;d2;d3;s4s8;s2;s3;s5;s6;s7;s8;s4;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s24;s25;s26;s27;s28;s29;/rC:3.5299,3.7189,0;8.1116,3.6295,0;5.3249,2.1346,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.0351,6.5056,0;1.3892,4.3649,0;7.1261,3.4597,0;1.2132,2.441,0;2.2049,5.5201,0;6.1406,3.2899,0;2.5444,3.5492,0;5.1551,3.1201,0;2.3746,4.5346,0;4.1697,2.9504,0;1.5589,3.3794,0;3.8756,4.6573,0;8.7514,2.8609,0;4.5564,1.4949,0;0,2.0104,0;8.4573,4.5678,0;6.2633,1.7889,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;2.5278,6.5905,0;1.5424,6.4207,0;1.9502,6.9983,0;1.3043,4.8576,0;1.474,3.8721,0;.8964,4.28,0;7.211,2.9669,0;7.0412,3.9524,0;1.6824,2.2682,0;.744,2.6139,0;1.7121,5.4352,0;2.6976,5.605,0;6.2255,2.7972,0;6.0557,3.7826,0;2.6293,3.0564,0;5.0703,3.6129,0;2.8674,4.6195,0;3.9968,2.4812,0;1.239,3.7637,0;8.9501,4.6527,0;6.3481,1.2962,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;
Duplicates	ChEBI182432_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182432_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182432_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182432_s0_p0.sdf