CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39640_p0_t0 (12802)

Formula C₁₇H₁₈N₂O₄

MW 314.34

InChIKey JCOGSGITPATJKQ-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.57

logP 2.1234

PSA 112.98

MR 86.352

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.20723

PM7_Total_Energy_ev -3883.46734

PM7_Electronic_Energy_ev -27590.85063

PM7_Dipole_Debye 2.88416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -1.671

PM7_COSMO_Area_square_ang 335.76

PM7_COSMO_Volue_cubic_ang 380.56

PM7_Electron_Affinity_ev 1.671

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -5.613

PM7_Electronigativity_ev 5.613

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 3.9961655251141552

OPENEYE_Name (2~{S})-2-amino-3-[(3~{E})-4-hydroxy-6-oxo-3-(2-phenylethylimino)cyclohexa-1,4-dien-1-yl]propanoic acid

SMILES c1ccc(cc1)CCN=C2C=C(C(=O)C=C2O)CC(C(=O)O)N

Canonical_SMILES N[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)/f/h22H

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)/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:1,2,3,4,5,14,16,15,7,8,6,9,17,11,12,10,13,19,18,20,22,23,21/E:(2,3)(4,5)/rA:41cCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/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;s22;s23;/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;1.2911,10.2617,0;2.1571,10.2643,0;2.1618,3.7572,0;3.7252,9.8849,0;

Duplicates ChEBI39640_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p0_t0.sdf

Formula	C₁₇H₁₈N₂O₄
MW	314.34
InChIKey	JCOGSGITPATJKQ-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.57
logP	2.1234
PSA	112.98
MR	86.352
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.20723
PM7_Total_Energy_ev	-3883.46734
PM7_Electronic_Energy_ev	-27590.85063
PM7_Dipole_Debye	2.88416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-1.671
PM7_COSMO_Area_square_ang	335.76
PM7_COSMO_Volue_cubic_ang	380.56
PM7_Electron_Affinity_ev	1.671
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-5.613
PM7_Electronigativity_ev	5.613
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	3.9961655251141552
OPENEYE_Name	(2~{S})-2-amino-3-[(3~{E})-4-hydroxy-6-oxo-3-(2-phenylethylimino)cyclohexa-1,4-dien-1-yl]propanoic acid
SMILES	c1ccc(cc1)CCN=C2C=C(C(=O)C=C2O)CC(C(=O)O)N
Canonical_SMILES	N[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)/f/h22H
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)/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:1,2,3,4,5,14,16,15,7,8,6,9,17,11,12,10,13,19,18,20,22,23,21/E:(2,3)(4,5)/rA:41cCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/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;s22;s23;/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;1.2911,10.2617,0;2.1571,10.2643,0;2.1618,3.7572,0;3.7252,9.8849,0;
Duplicates	ChEBI39640_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039500-0000039749/ChEBI39640_p0_t0.sdf