CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188745_s0 (103037)

Formula C₁₄H₁₂N₂O₆

MW 304.26

InChIKey SDOOMIWSQMGJCL-ODQPDYTONA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 0.6854

PSA 132.8

MR 77.122

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.9205

PM7_Total_Energy_ev -4028.0413

PM7_Electronic_Energy_ev -26970.48817

PM7_Dipole_Debye 27.27406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.764

PM7_LUMO_Energy_ev 4.186

PM7_COSMO_Area_square_ang 293.44

PM7_COSMO_Volue_cubic_ang 339.74

PM7_Electron_Affinity_ev -4.186

PM7_Ionization_Energy_ev 1.764

PM7_Energy_Gap_ev 5.95

PM7_Global_Hardness_ev 2.975

PM7_Global_Softness_ev 0.33613445378151263

PM7_Chemical_Potential_ev 1.211

PM7_Electronigativity_ev -1.211

PM7_Back_Donation_Energy_ev -0.74375

PM7_Electrophilicity_ev 0.24647411764705882

OPENEYE_Name (2~{S})-2-[[2-[(3~{R})-2-oxoindolin-3-yl]acetyl]amino]butanedioate

SMILES c1ccc2c(c1)C(C(=O)N2)CC(=O)NC(C(=O)[O-])CC(=O)[O-]

Canonical_SMILES O=C(C[C@H]1C(=O)Nc2c1cccc2)N[C@H](C(=O)O)CC(=O)O

InChI 1/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-2/fC14H12N2O6/h15-16H/q-2

InChI_3D 1S/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/t8-,10+/m1/s1

AuxInfo 1/1/N:1,2,3,4,12,13,5,11,6,14,8,9,7,10,16,15,20,17,21,19,18,22/E:(18,19)(21,22)/F:m/E:m/rA:34cCCCCCCCCCCCCCCNNO-O-OOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5s7;s8s11;s9;s10s13;s6s7;s8s14;s9;s10;d7;d8;d9;d10;s1;s2;s3;s4;s11;s12;s12;s13;s13;s14;s15;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.0753,-1.6876,0;8.5394,-2.6877,0;7.3074,-.8216,0;2.6938,-.3125,0;4.2093,-1.1876,0;7.6734,-2.1877,0;6.8074,-1.6876,0;2.6938,1.3169,0;5.9414,-1.1876,0;8.5393,-3.6877,0;8.3074,-.8217,0;4.2858,.5024,0;5.0753,-2.6876,0;9.4054,-2.1877,0;6.8074,.0444,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.4904,-.7693,0;3.9593,-1.6206,0;4.4593,-.7546,0;7.9234,-1.7547,0;7.4234,-2.6207,0;6.5574,-2.1207,0;2.8483,1.7924,0;5.9414,-.6876,0;

Duplicates ChEBI188745_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188745_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188745_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188745_s0.sdf

Formula	C₁₄H₁₂N₂O₆
MW	304.26
InChIKey	SDOOMIWSQMGJCL-ODQPDYTONA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	0.6854
PSA	132.8
MR	77.122
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.9205
PM7_Total_Energy_ev	-4028.0413
PM7_Electronic_Energy_ev	-26970.48817
PM7_Dipole_Debye	27.27406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.764
PM7_LUMO_Energy_ev	4.186
PM7_COSMO_Area_square_ang	293.44
PM7_COSMO_Volue_cubic_ang	339.74
PM7_Electron_Affinity_ev	-4.186
PM7_Ionization_Energy_ev	1.764
PM7_Energy_Gap_ev	5.95
PM7_Global_Hardness_ev	2.975
PM7_Global_Softness_ev	0.33613445378151263
PM7_Chemical_Potential_ev	1.211
PM7_Electronigativity_ev	-1.211
PM7_Back_Donation_Energy_ev	-0.74375
PM7_Electrophilicity_ev	0.24647411764705882
OPENEYE_Name	(2~{S})-2-[[2-[(3~{R})-2-oxoindolin-3-yl]acetyl]amino]butanedioate
SMILES	c1ccc2c(c1)C(C(=O)N2)CC(=O)NC(C(=O)[O-])CC(=O)[O-]
Canonical_SMILES	O=C(C[C@H]1C(=O)Nc2c1cccc2)N[C@H](C(=O)O)CC(=O)O
InChI	1/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-2/fC14H12N2O6/h15-16H/q-2
InChI_3D	1S/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/t8-,10+/m1/s1
AuxInfo	1/1/N:1,2,3,4,12,13,5,11,6,14,8,9,7,10,16,15,20,17,21,19,18,22/E:(18,19)(21,22)/F:m/E:m/rA:34cCCCCCCCCCCCCCCNNO-O-OOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s5s7;s8s11;s9;s10s13;s6s7;s8s14;s9;s10;d7;d8;d9;d10;s1;s2;s3;s4;s11;s12;s12;s13;s13;s14;s15;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.0753,-1.6876,0;8.5394,-2.6877,0;7.3074,-.8216,0;2.6938,-.3125,0;4.2093,-1.1876,0;7.6734,-2.1877,0;6.8074,-1.6876,0;2.6938,1.3169,0;5.9414,-1.1876,0;8.5393,-3.6877,0;8.3074,-.8217,0;4.2858,.5024,0;5.0753,-2.6876,0;9.4054,-2.1877,0;6.8074,.0444,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.4904,-.7693,0;3.9593,-1.6206,0;4.4593,-.7546,0;7.9234,-1.7547,0;7.4234,-2.6207,0;6.5574,-2.1207,0;2.8483,1.7924,0;5.9414,-.6876,0;
Duplicates	ChEBI188745_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188745_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188745_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188745_s0.sdf