CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39640_p7_t0 (12804)

Formula C₁₇H₁₇N₂O₄

MW 313.33

InChIKey JCOGSGITPATJKQ-NVSWEBMJNA-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 -141.54011

PM7_Total_Energy_ev -3872.16038

PM7_Electronic_Energy_ev -26847.53299

PM7_Dipole_Debye 8.01172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.424

PM7_LUMO_Energy_ev 1.918

PM7_COSMO_Area_square_ang 336.57

PM7_COSMO_Volue_cubic_ang 369.58

PM7_Electron_Affinity_ev -1.918

PM7_Ionization_Energy_ev 5.424

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -1.753

PM7_Electronigativity_ev 1.753

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 0.41855202941977665

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

SMILES c1ccc(cc1)CCN=C2C=C(C(=O)C=C2[O-])CC(C(=O)[O-])[NH3+]

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

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/h1-5,9-10,13,21H,6-8,18H2,(H,22,23)/p-1/fC17H17N2O4/h21h,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/h1-5,9-10,13,21H,6-8,18H2,(H,22,23)/p+1/b19-14+/t13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,14,16,15,7,8,6,9,17,11,12,10,13,19,18,20,22,21,23/E:(2,3)(4,5)(22,23)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNN+OOO-O-HHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7s10;s8s9;;s6;s9;s14;s13s15;w11s16;s17;d12;d13;s10;s13;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;.8631,6.5104,0;2.6012,5.5105,0;1.7337,7.013,0;1.7306,5.0079,0;.866,5.5104,0;2.6071,6.5156,0;2.7277,9.016,0;0,3.0104,0;1.7307,8.013,0;0,4.0104,0;1.7278,9.013,0;0,5.0104,0;1.7248,10.013,0;3.4731,7.0156,0;3.2303,8.1514,0;1.7292,4.0079,0;3.2252,9.8835,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,6.7598,0;3.0334,5.2592,0;-.5,3.0104,0;.5,3.0104,0;1.2307,8.0115,0;2.2307,8.0145,0;-.5,4.0104,0;.5,4.0104,0;1.2278,9.0115,0;1.2248,10.0115,0;2.2248,10.0145,0;1.7233,10.513,0;

Duplicates ChEBI39640_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p7_t0.sdf

Formula	C₁₇H₁₇N₂O₄
MW	313.33
InChIKey	JCOGSGITPATJKQ-NVSWEBMJNA-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	-141.54011
PM7_Total_Energy_ev	-3872.16038
PM7_Electronic_Energy_ev	-26847.53299
PM7_Dipole_Debye	8.01172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.424
PM7_LUMO_Energy_ev	1.918
PM7_COSMO_Area_square_ang	336.57
PM7_COSMO_Volue_cubic_ang	369.58
PM7_Electron_Affinity_ev	-1.918
PM7_Ionization_Energy_ev	5.424
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-1.753
PM7_Electronigativity_ev	1.753
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	0.41855202941977665
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[(3~{E})-4-oxido-6-oxo-3-(2-phenylethylimino)cyclohexa-1,4-dien-1-yl]propanoate
SMILES	c1ccc(cc1)CCN=C2C=C(C(=O)C=C2[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CC1=C/C(=NCCc2ccccc2)/C(=CC1=O)O
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/h1-5,9-10,13,21H,6-8,18H2,(H,22,23)/p-1/fC17H17N2O4/h21h,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/h1-5,9-10,13,21H,6-8,18H2,(H,22,23)/p+1/b19-14+/t13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,14,16,15,7,8,6,9,17,11,12,10,13,19,18,20,22,21,23/E:(2,3)(4,5)(22,23)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNN+OOO-O-HHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7s10;s8s9;;s6;s9;s14;s13s15;w11s16;s17;d12;d13;s10;s13;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;.8631,6.5104,0;2.6012,5.5105,0;1.7337,7.013,0;1.7306,5.0079,0;.866,5.5104,0;2.6071,6.5156,0;2.7277,9.016,0;0,3.0104,0;1.7307,8.013,0;0,4.0104,0;1.7278,9.013,0;0,5.0104,0;1.7248,10.013,0;3.4731,7.0156,0;3.2303,8.1514,0;1.7292,4.0079,0;3.2252,9.8835,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,6.7598,0;3.0334,5.2592,0;-.5,3.0104,0;.5,3.0104,0;1.2307,8.0115,0;2.2307,8.0145,0;-.5,4.0104,0;.5,4.0104,0;1.2278,9.0115,0;1.2248,10.0115,0;2.2248,10.0145,0;1.7233,10.513,0;
Duplicates	ChEBI39640_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p7_t0.sdf