CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39640_p0_t1 (12803)

Formula C₁₇H₁₇N₂O₄

MW 313.33

InChIKey JTDUKKRXNZYERE-OFJLZGKSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.15

logP 0.7063

PSA 114.6

MR 87.6097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.82082

PM7_Total_Energy_ev -3872.3889

PM7_Electronic_Energy_ev -26848.90463

PM7_Dipole_Debye 9.03311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.68

PM7_LUMO_Energy_ev 1.966

PM7_COSMO_Area_square_ang 335.31

PM7_COSMO_Volue_cubic_ang 370.67

PM7_Electron_Affinity_ev -1.966

PM7_Ionization_Energy_ev 5.68

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -1.857

PM7_Electronigativity_ev 1.857

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 0.45101347109599793

OPENEYE_Name (2~{S})-2-azaniumyl-3-[(3~{E})-6-oxido-4-oxo-3-(2-phenylethylimino)cyclohexa-1,5-dien-1-yl]propanoate

SMILES c1ccc(cc1)CCN=C2C=C(C(=CC2=O)[O-])CC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)CC1=C/C(=NCCc2ccccc2)/C(=O)C=C1O

InChI 1/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,20H,6-8,18H2,(H,22,23)/p-1/fC17H17N2O4/h20h,18H/q-1

InChI_3D 1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,20H,6-8,18H2,(H,22,23)/p+1/b19-14+/t13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,14,16,15,7,8,6,9,17,11,10,12,13,19,18,20,22,21,23/E:(2,3)(4,5)(22,23)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNN+O-O-OOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8s9;s7;s8s11;;s6;s9;s14;s13s15;w11s16;s17;s10;s13;d12;d13;s1;s2;s3;s4;s5;s7;s8;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7351,5.0052,0;1.738,7.0104,0;2.6011,5.5052,0;2.607,6.5052,0;.866,5.5104,0;.8631,6.5155,0;3.8277,3.6356,0;0,3.0104,0;3.4657,5.0027,0;0,4.0104,0;4.3302,4.5001,0;0,5.0104,0;5.1948,3.9975,0;3.4752,7.0014,0;4.3251,2.7681,0;-.0015,7.0181,0;2.8277,3.6385,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7343,4.5052,0;1.7409,7.5104,0;-.5,3.0104,0;.5,3.0104,0;3.717,5.4349,0;3.2144,4.5704,0;-.5,4.0104,0;.5,4.0104,0;4.5815,4.9324,0;5.4461,4.4298,0;4.9435,3.5653,0;5.6271,3.7463,0;

Duplicates ChEBI39640_p0_t1;ChEBI39640_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p0_t1.sdf

Formula	C₁₇H₁₇N₂O₄
MW	313.33
InChIKey	JTDUKKRXNZYERE-OFJLZGKSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.15
logP	0.7063
PSA	114.6
MR	87.6097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.82082
PM7_Total_Energy_ev	-3872.3889
PM7_Electronic_Energy_ev	-26848.90463
PM7_Dipole_Debye	9.03311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.68
PM7_LUMO_Energy_ev	1.966
PM7_COSMO_Area_square_ang	335.31
PM7_COSMO_Volue_cubic_ang	370.67
PM7_Electron_Affinity_ev	-1.966
PM7_Ionization_Energy_ev	5.68
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-1.857
PM7_Electronigativity_ev	1.857
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	0.45101347109599793
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[(3~{E})-6-oxido-4-oxo-3-(2-phenylethylimino)cyclohexa-1,5-dien-1-yl]propanoate
SMILES	c1ccc(cc1)CCN=C2C=C(C(=CC2=O)[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CC1=C/C(=NCCc2ccccc2)/C(=O)C=C1O
InChI	1/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,20H,6-8,18H2,(H,22,23)/p-1/fC17H17N2O4/h20h,18H/q-1
InChI_3D	1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,20H,6-8,18H2,(H,22,23)/p+1/b19-14+/t13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,14,16,15,7,8,6,9,17,11,10,12,13,19,18,20,22,21,23/E:(2,3)(4,5)(22,23)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNN+O-O-OOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8s9;s7;s8s11;;s6;s9;s14;s13s15;w11s16;s17;s10;s13;d12;d13;s1;s2;s3;s4;s5;s7;s8;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7351,5.0052,0;1.738,7.0104,0;2.6011,5.5052,0;2.607,6.5052,0;.866,5.5104,0;.8631,6.5155,0;3.8277,3.6356,0;0,3.0104,0;3.4657,5.0027,0;0,4.0104,0;4.3302,4.5001,0;0,5.0104,0;5.1948,3.9975,0;3.4752,7.0014,0;4.3251,2.7681,0;-.0015,7.0181,0;2.8277,3.6385,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7343,4.5052,0;1.7409,7.5104,0;-.5,3.0104,0;.5,3.0104,0;3.717,5.4349,0;3.2144,4.5704,0;-.5,4.0104,0;.5,4.0104,0;4.5815,4.9324,0;5.4461,4.4298,0;4.9435,3.5653,0;5.6271,3.7463,0;
Duplicates	ChEBI39640_p0_t1;ChEBI39640_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p0_t1.sdf