CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182678_s0 (97690)

Formula C₁₇H₂₃NO₇

MW 353.37

InChIKey VDRDRMCAECTSGB-VUEOKQGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 1.128

PSA 133.16

MR 89.5951

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.07999

PM7_Total_Energy_ev -4653.35756

PM7_Electronic_Energy_ev -36305.37558

PM7_Dipole_Debye 2.36268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 350.34

PM7_COSMO_Volue_cubic_ang 420.47

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 2.7315020637468472

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

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

Canonical_SMILES CC[C@](C(=O)OCc1ccccc1NC(=O)CCC(=O)O)([C@@H](O)C)O

InChI 1/C17H23NO7/c1-3-17(24,11(2)19)16(23)25-10-12-6-4-5-7-13(12)18-14(20)8-9-15(21)22/h4-7,11,19,24H,3,8-10H2,1-2H3,(H,18,20)(H,21,22)/f/h18,21H

InChI_3D 1S/C17H23NO7/c1-3-17(24,11(2)19)16(23)25-10-12-6-4-5-7-13(12)18-14(20)8-9-15(21)22/h4-7,11,19,24H,3,8-10H2,1-2H3,(H,18,20)(H,21,22)/t11-,17+/m0/s1

AuxInfo 1/1/N:10,11,15,1,2,3,4,13,14,12,16,5,6,7,8,9,17,18,23,19,20,22,21,24,25/E:(21,22)/F:10,11,15,1,2,3,4,13,14,12,16,5,6,7,8,9,17,18,23,19,22,20,21,24,25/rA:48cCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s5;s7;s8s13;s10;s11;s9s15s16;s6s7;d7;d8;d9;s8;s16;s17;s9s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s22;s23;s24;/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;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;3.4092,5.1112,0;2.5417,4.6138,0;3.5366,2.8788,0;.433,3.2604,0;-1.7321,7.5104,0;5.2702,3.3737,0;4.3419,4.9925,0;

Duplicates ChEBI182678_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182678_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182678_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182678_s0.sdf

Formula	C₁₇H₂₃NO₇
MW	353.37
InChIKey	VDRDRMCAECTSGB-VUEOKQGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	1.128
PSA	133.16
MR	89.5951
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.07999
PM7_Total_Energy_ev	-4653.35756
PM7_Electronic_Energy_ev	-36305.37558
PM7_Dipole_Debye	2.36268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	350.34
PM7_COSMO_Volue_cubic_ang	420.47
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	2.7315020637468472
OPENEYE_Name	4-[2-[[(2~{R},3~{S})-2-ethyl-2,3-dihydroxy-butanoyl]oxymethyl]anilino]-4-oxo-butanoic acid
SMILES	c1ccc(c(c1)COC(=O)C(CC)(C(C)O)O)NC(=O)CCC(=O)O
Canonical_SMILES	CC[C@](C(=O)OCc1ccccc1NC(=O)CCC(=O)O)([C@@H](O)C)O
InChI	1/C17H23NO7/c1-3-17(24,11(2)19)16(23)25-10-12-6-4-5-7-13(12)18-14(20)8-9-15(21)22/h4-7,11,19,24H,3,8-10H2,1-2H3,(H,18,20)(H,21,22)/f/h18,21H
InChI_3D	1S/C17H23NO7/c1-3-17(24,11(2)19)16(23)25-10-12-6-4-5-7-13(12)18-14(20)8-9-15(21)22/h4-7,11,19,24H,3,8-10H2,1-2H3,(H,18,20)(H,21,22)/t11-,17+/m0/s1
AuxInfo	1/1/N:10,11,15,1,2,3,4,13,14,12,16,5,6,7,8,9,17,18,23,19,20,22,21,24,25/E:(21,22)/F:10,11,15,1,2,3,4,13,14,12,16,5,6,7,8,9,17,18,23,19,22,20,21,24,25/rA:48cCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s5;s7;s8s13;s10;s11;s9s15s16;s6s7;d7;d8;d9;s8;s16;s17;s9s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s22;s23;s24;/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;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;3.4092,5.1112,0;2.5417,4.6138,0;3.5366,2.8788,0;.433,3.2604,0;-1.7321,7.5104,0;5.2702,3.3737,0;4.3419,4.9925,0;
Duplicates	ChEBI182678_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182678_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182678_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182678_s0.sdf