CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182676 (97688)

Formula C₁₇H₂₃NO₈

MW 369.37

InChIKey DNDACVRMGDHDQY-PGYIFSQXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP 0.0988

PSA 153.39

MR 90.7569

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.65717

PM7_Total_Energy_ev -4948.17205

PM7_Electronic_Energy_ev -39938.96517

PM7_Dipole_Debye 0.19153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 348.56

PM7_COSMO_Volue_cubic_ang 426.24

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.742

PM7_Global_Hardness_ev 4.371

PM7_Global_Softness_ev 0.22878059940517045

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -1.09275

PM7_Electrophilicity_ev 2.4047386181651795

OPENEYE_Name 4-[2-[[(3~{S})-2,3-dihydroxy-2-[(1~{S})-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-4-oxo-butanoic acid

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

Canonical_SMILES OC(=O)CCC(=O)Nc1ccccc1COC(=O)[C@@]([C@@H](O)C)([C@@H](O)C)O

InChI 1/C17H23NO8/c1-10(19)17(25,11(2)20)16(24)26-9-12-5-3-4-6-13(12)18-14(21)7-8-15(22)23/h3-6,10-11,19-20,25H,7-9H2,1-2H3,(H,18,21)(H,22,23)/f/h18,22H

InChI_3D 1S/C17H23NO8/c1-10(19)17(25,11(2)20)16(24)26-9-12-5-3-4-6-13(12)18-14(21)7-8-15(22)23/h3-6,10-11,19-20,25H,7-9H2,1-2H3,(H,18,21)(H,22,23)/t10-,11-/m0/s1

AuxInfo 1/1/N:10,11,1,2,3,4,13,14,12,15,16,5,6,7,8,9,17,18,23,24,19,20,22,21,25,26/E:(1,2)(10,11)(19,20)(22,23)/F:10,11,1,2,3,4,13,14,12,15,16,5,6,7,8,9,17,18,23,24,19,22,20,21,25,26/E:(1,2)(10,11)(19,20)/rA:49cCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s5;s7;s8s13;s10;s11;s9s15s16;s6s7;d7;d8;d9;s8;s15;s16;s17;s9s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s22;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.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;2.9755,4.8625,0;3.9704,3.1275,0;3.4729,3.995,0;0,3.0104,0;-1.7321,3.0104,0;0,7.0104,0;1.7409,4.0001,0;-1.7321,7.0104,0;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;-.366,5.5104,0;-1.366,5.5104,0;2.5417,4.6138,0;3.5366,2.8788,0;.433,3.2604,0;-1.7321,7.5104,0;3.8445,5.86,0;5.2702,3.3737,0;4.3419,4.9925,0;

Duplicates ChEBI182676

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182676.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182676.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182676.sdf

Formula	C₁₇H₂₃NO₈
MW	369.37
InChIKey	DNDACVRMGDHDQY-PGYIFSQXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	0.0988
PSA	153.39
MR	90.7569
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.65717
PM7_Total_Energy_ev	-4948.17205
PM7_Electronic_Energy_ev	-39938.96517
PM7_Dipole_Debye	0.19153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	348.56
PM7_COSMO_Volue_cubic_ang	426.24
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.742
PM7_Global_Hardness_ev	4.371
PM7_Global_Softness_ev	0.22878059940517045
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-1.09275
PM7_Electrophilicity_ev	2.4047386181651795
OPENEYE_Name	4-[2-[[(3~{S})-2,3-dihydroxy-2-[(1~{S})-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-4-oxo-butanoic acid
SMILES	c1ccc(c(c1)COC(=O)C(C(C)O)(C(C)O)O)NC(=O)CCC(=O)O
Canonical_SMILES	OC(=O)CCC(=O)Nc1ccccc1COC(=O)[C@@]([C@@H](O)C)([C@@H](O)C)O
InChI	1/C17H23NO8/c1-10(19)17(25,11(2)20)16(24)26-9-12-5-3-4-6-13(12)18-14(21)7-8-15(22)23/h3-6,10-11,19-20,25H,7-9H2,1-2H3,(H,18,21)(H,22,23)/f/h18,22H
InChI_3D	1S/C17H23NO8/c1-10(19)17(25,11(2)20)16(24)26-9-12-5-3-4-6-13(12)18-14(21)7-8-15(22)23/h3-6,10-11,19-20,25H,7-9H2,1-2H3,(H,18,21)(H,22,23)/t10-,11-/m0/s1
AuxInfo	1/1/N:10,11,1,2,3,4,13,14,12,15,16,5,6,7,8,9,17,18,23,24,19,20,22,21,25,26/E:(1,2)(10,11)(19,20)(22,23)/F:10,11,1,2,3,4,13,14,12,15,16,5,6,7,8,9,17,18,23,24,19,22,20,21,25,26/E:(1,2)(10,11)(19,20)/rA:49cCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s5;s7;s8s13;s10;s11;s9s15s16;s6s7;d7;d8;d9;s8;s15;s16;s17;s9s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s22;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-.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;2.9755,4.8625,0;3.9704,3.1275,0;3.4729,3.995,0;0,3.0104,0;-1.7321,3.0104,0;0,7.0104,0;1.7409,4.0001,0;-1.7321,7.0104,0;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;-.366,5.5104,0;-1.366,5.5104,0;2.5417,4.6138,0;3.5366,2.8788,0;.433,3.2604,0;-1.7321,7.5104,0;3.8445,5.86,0;5.2702,3.3737,0;4.3419,4.9925,0;
Duplicates	ChEBI182676
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182676.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182676.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182676.sdf