CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182727_s0_p0 (97719)

Formula C₁₈H₂₆N₂O₈

MW 398.41

InChIKey NFINSJKQOBJWEB-UDFIBAKQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.61

logP 0.1264

PSA 179.41

MR 98.2713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.04269

PM7_Total_Energy_ev -5297.59169

PM7_Electronic_Energy_ev -45517.62776

PM7_Dipole_Debye 1.36782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 372.27

PM7_COSMO_Volue_cubic_ang 468.01

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -4.531

PM7_Electronigativity_ev 4.531

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 2.341464530109489

OPENEYE_Name (2~{R})-2-amino-5-[2-[[(3~{S})-2,3-dihydroxy-2-[(1~{S})-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-5-oxo-pentanoic acid

SMILES c1ccc(c(c1)COC(=O)C(C(C)O)(C(C)O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES O=C(Nc1ccccc1COC(=O)[C@@]([C@@H](O)C)([C@@H](O)C)O)CC[C@H](C(=O)O)N

InChI 1/C18H26N2O8/c1-10(21)18(27,11(2)22)17(26)28-9-12-5-3-4-6-14(12)20-15(23)8-7-13(19)16(24)25/h3-6,10-11,13,21-22,27H,7-9,19H2,1-2H3,(H,20,23)(H,24,25)/f/h20,24H

InChI_3D 1S/C18H26N2O8/c1-10(21)18(27,11(2)22)17(26)28-9-12-5-3-4-6-14(12)20-15(23)8-7-13(19)16(24)25/h3-6,10-11,13,21-22,27H,7-9,19H2,1-2H3,(H,20,23)(H,24,25)/t10-,11-,13+/m0/s1

AuxInfo 1/1/N:10,11,1,2,3,4,14,13,12,16,17,5,15,6,7,8,9,18,19,20,25,26,21,22,24,23,27,28/E:(1,2)(10,11)(21,22)(24,25)/F:10,11,1,2,3,4,14,13,12,16,17,5,15,6,7,8,9,18,19,20,25,26,21,24,22,23,27,28/E:(1,2)(10,11)(21,22)/rA:54cCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s5;s7;s13;s8s14;s10;s11;s9s16s17;s15;s6s7;d7;d8;d9;s8;s16;s17;s18;s9s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s20;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-1.866,6.5104,0;2.6054,3.4976,0;2.4781,5.73,0;4.4678,2.26,0;1.735,2.0001,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;2.9755,4.8625,0;3.9704,3.1275,0;3.4729,3.995,0;-.866,7.5104,0;0,3.0104,0;-1.7321,3.0104,0;-2.366,7.3764,0;1.7409,4.0001,0;-2.366,5.6444,0;3.843,5.36,0;4.8379,3.625,0;4.3404,4.4925,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.0443,5.4813,0;2.9118,5.9787,0;2.2293,6.1638,0;4.0341,2.0113,0;4.9016,2.5088,0;4.7165,1.8263,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,6.5104,0;2.5417,4.6138,0;3.5366,2.8788,0;-1.299,7.7604,0;-.433,7.7604,0;.433,3.2604,0;-2.866,5.6444,0;3.8445,5.86,0;5.2702,3.3737,0;4.3419,4.9925,0;

Duplicates ChEBI182727_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182727_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182727_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182727_s0_p0.sdf

Formula	C₁₈H₂₆N₂O₈
MW	398.41
InChIKey	NFINSJKQOBJWEB-UDFIBAKQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.61
logP	0.1264
PSA	179.41
MR	98.2713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.04269
PM7_Total_Energy_ev	-5297.59169
PM7_Electronic_Energy_ev	-45517.62776
PM7_Dipole_Debye	1.36782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	372.27
PM7_COSMO_Volue_cubic_ang	468.01
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-4.531
PM7_Electronigativity_ev	4.531
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	2.341464530109489
OPENEYE_Name	(2~{R})-2-amino-5-[2-[[(3~{S})-2,3-dihydroxy-2-[(1~{S})-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-5-oxo-pentanoic acid
SMILES	c1ccc(c(c1)COC(=O)C(C(C)O)(C(C)O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=C(Nc1ccccc1COC(=O)[C@@]([C@@H](O)C)([C@@H](O)C)O)CC[C@H](C(=O)O)N
InChI	1/C18H26N2O8/c1-10(21)18(27,11(2)22)17(26)28-9-12-5-3-4-6-14(12)20-15(23)8-7-13(19)16(24)25/h3-6,10-11,13,21-22,27H,7-9,19H2,1-2H3,(H,20,23)(H,24,25)/f/h20,24H
InChI_3D	1S/C18H26N2O8/c1-10(21)18(27,11(2)22)17(26)28-9-12-5-3-4-6-14(12)20-15(23)8-7-13(19)16(24)25/h3-6,10-11,13,21-22,27H,7-9,19H2,1-2H3,(H,20,23)(H,24,25)/t10-,11-,13+/m0/s1
AuxInfo	1/1/N:10,11,1,2,3,4,14,13,12,16,17,5,15,6,7,8,9,18,19,20,25,26,21,22,24,23,27,28/E:(1,2)(10,11)(21,22)(24,25)/F:10,11,1,2,3,4,14,13,12,16,17,5,15,6,7,8,9,18,19,20,25,26,21,24,22,23,27,28/E:(1,2)(10,11)(21,22)/rA:54cCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s5;s7;s13;s8s14;s10;s11;s9s16s17;s15;s6s7;d7;d8;d9;s8;s16;s17;s18;s9s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s20;s24;s25;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-1.866,6.5104,0;2.6054,3.4976,0;2.4781,5.73,0;4.4678,2.26,0;1.735,2.0001,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;2.9755,4.8625,0;3.9704,3.1275,0;3.4729,3.995,0;-.866,7.5104,0;0,3.0104,0;-1.7321,3.0104,0;-2.366,7.3764,0;1.7409,4.0001,0;-2.366,5.6444,0;3.843,5.36,0;4.8379,3.625,0;4.3404,4.4925,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.0443,5.4813,0;2.9118,5.9787,0;2.2293,6.1638,0;4.0341,2.0113,0;4.9016,2.5088,0;4.7165,1.8263,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-.366,6.5104,0;2.5417,4.6138,0;3.5366,2.8788,0;-1.299,7.7604,0;-.433,7.7604,0;.433,3.2604,0;-2.866,5.6444,0;3.8445,5.86,0;5.2702,3.3737,0;4.3419,4.9925,0;
Duplicates	ChEBI182727_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182727_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182727_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182727_s0_p0.sdf