CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182739_s0 (97727)

Formula C₁₄H₁₇NO₅

MW 279.29

InChIKey IMFSUYMDPTXKCC-FQFUPTBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 1.4481

PSA 94.91

MR 73.5526

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.31277

PM7_Total_Energy_ev -3612.4443

PM7_Electronic_Energy_ev -25899.53966

PM7_Dipole_Debye 4.44272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.657

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 275.25

PM7_COSMO_Volue_cubic_ang 334.91

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 9.657

PM7_Energy_Gap_ev 9.284

PM7_Global_Hardness_ev 4.642

PM7_Global_Softness_ev 0.2154243860404998

PM7_Chemical_Potential_ev -5.015

PM7_Electronigativity_ev 5.015

PM7_Back_Donation_Energy_ev -1.1605

PM7_Electrophilicity_ev 2.7089858897027144

OPENEYE_Name (2~{S})-2-(2-ethyl-6-methyl-~{N}-oxalo-anilino)propanoic acid

SMILES c1cc(c(c(c1)CC)N(C(=O)C(=O)O)C(C(=O)O)C)C

Canonical_SMILES CCc1cccc(c1N(C(=O)C(=O)O)[C@H](C(=O)O)C)C

InChI 1/C14H17NO5/c1-4-10-7-5-6-8(2)11(10)15(9(3)13(17)18)12(16)14(19)20/h5-7,9H,4H2,1-3H3,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C14H17NO5/c1-4-10-7-5-6-8(2)11(10)15(9(3)13(17)18)12(16)14(19)20/h5-7,9H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-/m0/s1

AuxInfo 1/1/N:11,10,12,13,1,2,3,4,14,5,6,7,9,8,15,16,18,20,17,19/E:(17,18)(19,20)/F:11,10,12,13,1,2,3,4,14,5,6,7,9,8,15,16,20,18,19,17/rA:37cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s4;;;s5s11;s9s12;s6s7s14;d7;d8;d9;s8;s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-.866,5.2604,0;.366,5.1264,0;-1.735,2.0001,0;2.6025,2.4976,0;1.7321,4.7604,0;1.735,2.0001,0;.866,4.2604,0;0,3.7604,0;-1.7321,3.7604,0;0,5.7604,0;-.634,5.1264,0;-1.7321,5.7604,0;.866,5.9925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.4821,5.1934,0;1.9821,4.3274,0;2.1651,5.0104,0;1.4863,2.4339,0;1.9837,1.5664,0;1.116,3.8274,0;-1.7321,6.2604,0;.616,6.4255,0;

Duplicates ChEBI182739_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182739_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182739_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182739_s0.sdf

Formula	C₁₄H₁₇NO₅
MW	279.29
InChIKey	IMFSUYMDPTXKCC-FQFUPTBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	1.4481
PSA	94.91
MR	73.5526
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.31277
PM7_Total_Energy_ev	-3612.4443
PM7_Electronic_Energy_ev	-25899.53966
PM7_Dipole_Debye	4.44272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.657
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	275.25
PM7_COSMO_Volue_cubic_ang	334.91
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	9.657
PM7_Energy_Gap_ev	9.284
PM7_Global_Hardness_ev	4.642
PM7_Global_Softness_ev	0.2154243860404998
PM7_Chemical_Potential_ev	-5.015
PM7_Electronigativity_ev	5.015
PM7_Back_Donation_Energy_ev	-1.1605
PM7_Electrophilicity_ev	2.7089858897027144
OPENEYE_Name	(2~{S})-2-(2-ethyl-6-methyl-~{N}-oxalo-anilino)propanoic acid
SMILES	c1cc(c(c(c1)CC)N(C(=O)C(=O)O)C(C(=O)O)C)C
Canonical_SMILES	CCc1cccc(c1N(C(=O)C(=O)O)[C@H](C(=O)O)C)C
InChI	1/C14H17NO5/c1-4-10-7-5-6-8(2)11(10)15(9(3)13(17)18)12(16)14(19)20/h5-7,9H,4H2,1-3H3,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C14H17NO5/c1-4-10-7-5-6-8(2)11(10)15(9(3)13(17)18)12(16)14(19)20/h5-7,9H,4H2,1-3H3,(H,17,18)(H,19,20)/t9-/m0/s1
AuxInfo	1/1/N:11,10,12,13,1,2,3,4,14,5,6,7,9,8,15,16,18,20,17,19/E:(17,18)(19,20)/F:11,10,12,13,1,2,3,4,14,5,6,7,9,8,15,16,20,18,19,17/rA:37cCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s4;;;s5s11;s9s12;s6s7s14;d7;d8;d9;s8;s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-.866,5.2604,0;.366,5.1264,0;-1.735,2.0001,0;2.6025,2.4976,0;1.7321,4.7604,0;1.735,2.0001,0;.866,4.2604,0;0,3.7604,0;-1.7321,3.7604,0;0,5.7604,0;-.634,5.1264,0;-1.7321,5.7604,0;.866,5.9925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.4821,5.1934,0;1.9821,4.3274,0;2.1651,5.0104,0;1.4863,2.4339,0;1.9837,1.5664,0;1.116,3.8274,0;-1.7321,6.2604,0;.616,6.4255,0;
Duplicates	ChEBI182739_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182739_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182739_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182739_s0.sdf