CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8341_p0_t1 (3732)

Formula C₁₈H₁₅N₂O₇

MW 371.33

InChIKey VHZRNCQSTVQZBK-SMRSJRHDNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.61

logP 0.5933

PSA 156.85

MR 99.7314

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.27992

PM7_Total_Energy_ev -4851.73479

PM7_Electronic_Energy_ev -34875.51127

PM7_Dipole_Debye 20.7654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.513

PM7_LUMO_Energy_ev 6.192

PM7_COSMO_Area_square_ang 365.98

PM7_COSMO_Volue_cubic_ang 427.89

PM7_Electron_Affinity_ev -6.192

PM7_Ionization_Energy_ev 0.513

PM7_Energy_Gap_ev 6.705

PM7_Global_Hardness_ev 3.3525

PM7_Global_Softness_ev 0.29828486204325133

PM7_Chemical_Potential_ev 2.8395

PM7_Electronigativity_ev -2.8395

PM7_Back_Donation_Energy_ev -0.838125

PM7_Electrophilicity_ev 1.2024996644295303

OPENEYE_Name (2~{S})-4-[(2~{Z})-2-[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]iminoethyl]-2,3-dihydropyridine-2,6-dicarboxylate

SMILES c1cc(ccc1CC(C(=O)[O-])N=CCC2=CC(=NC(C2)C(=O)[O-])C(=O)[O-])O

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)O)/N=CCC1=CC(=N[C@@H](C1)C(=O)O)C(=O)O

InChI 1/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-4,6,8,13,15,21H,5,7,9H2,(H,22,23)(H,24,25)(H,26,27)/p-3/fC18H15N2O7/q-3

InChI_3D 1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-4,6,8,13,15,21H,5,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b19-6-/t13-,15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,17,10,16,7,14,5,8,6,18,9,15,13,11,12,20,19,27,23,26,21,24,22,25/E:(1,2)(3,4)(22,23)(24,25)(26,27)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNO-O-O-OOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s9;;;s8;s12s14;s5;s8s10;s13s16;d9s15;w10s18;s11;s12;s13;d11;d12;d13;s6;s1;s2;s3;s4;s7;s10;s14;s14;s15;s16;s16;s17;s17;s18;s27;/rC:3.3635,-4.3675,0;3.3635,-2.6325,0;4.3687,-4.3675,0;4.3687,-2.6325,0;2.866,-3.5,0;4.8764,-3.5,0;-.8675,.4975,0;;-.8675,1.5027,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;.866,-4.5,0;.8675,.4975,0;.8675,1.5027,0;1.866,-3.5,0;0,-1,0;.866,-3.5,0;0,2.0104,0;.866,-2.5,0;-2.5995,1.4976,0;.5734,3.2096,0;0,-5,0;-1.7379,3.0001,0;2.1987,2.6108,0;1.7321,-5,0;5.8764,-3.5,0;3.1129,-4.8001,0;3.1129,-2.1999,0;4.6174,-4.8012,0;4.6174,-2.1988,0;-1.3001,.2469,0;-.433,-2.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.866,-3,0;1.866,-4,0;.5,-1,0;-.5,-1,0;.366,-3.5,0;6.1264,-3.933,0;

Duplicates ChEBI8341_p0_t1;ChEBI8341_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p0_t1.sdf

Formula	C₁₈H₁₅N₂O₇
MW	371.33
InChIKey	VHZRNCQSTVQZBK-SMRSJRHDNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.61
logP	0.5933
PSA	156.85
MR	99.7314
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.27992
PM7_Total_Energy_ev	-4851.73479
PM7_Electronic_Energy_ev	-34875.51127
PM7_Dipole_Debye	20.7654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.513
PM7_LUMO_Energy_ev	6.192
PM7_COSMO_Area_square_ang	365.98
PM7_COSMO_Volue_cubic_ang	427.89
PM7_Electron_Affinity_ev	-6.192
PM7_Ionization_Energy_ev	0.513
PM7_Energy_Gap_ev	6.705
PM7_Global_Hardness_ev	3.3525
PM7_Global_Softness_ev	0.29828486204325133
PM7_Chemical_Potential_ev	2.8395
PM7_Electronigativity_ev	-2.8395
PM7_Back_Donation_Energy_ev	-0.838125
PM7_Electrophilicity_ev	1.2024996644295303
OPENEYE_Name	(2~{S})-4-[(2~{Z})-2-[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]iminoethyl]-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	c1cc(ccc1CC(C(=O)[O-])N=CCC2=CC(=NC(C2)C(=O)[O-])C(=O)[O-])O
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)O)/N=CCC1=CC(=N[C@@H](C1)C(=O)O)C(=O)O
InChI	1/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-4,6,8,13,15,21H,5,7,9H2,(H,22,23)(H,24,25)(H,26,27)/p-3/fC18H15N2O7/q-3
InChI_3D	1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-4,6,8,13,15,21H,5,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b19-6-/t13-,15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,17,10,16,7,14,5,8,6,18,9,15,13,11,12,20,19,27,23,26,21,24,22,25/E:(1,2)(3,4)(22,23)(24,25)(26,27)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNO-O-O-OOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s9;;;s8;s12s14;s5;s8s10;s13s16;d9s15;w10s18;s11;s12;s13;d11;d12;d13;s6;s1;s2;s3;s4;s7;s10;s14;s14;s15;s16;s16;s17;s17;s18;s27;/rC:3.3635,-4.3675,0;3.3635,-2.6325,0;4.3687,-4.3675,0;4.3687,-2.6325,0;2.866,-3.5,0;4.8764,-3.5,0;-.8675,.4975,0;;-.8675,1.5027,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;.866,-4.5,0;.8675,.4975,0;.8675,1.5027,0;1.866,-3.5,0;0,-1,0;.866,-3.5,0;0,2.0104,0;.866,-2.5,0;-2.5995,1.4976,0;.5734,3.2096,0;0,-5,0;-1.7379,3.0001,0;2.1987,2.6108,0;1.7321,-5,0;5.8764,-3.5,0;3.1129,-4.8001,0;3.1129,-2.1999,0;4.6174,-4.8012,0;4.6174,-2.1988,0;-1.3001,.2469,0;-.433,-2.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.866,-3,0;1.866,-4,0;.5,-1,0;-.5,-1,0;.366,-3.5,0;6.1264,-3.933,0;
Duplicates	ChEBI8341_p0_t1;ChEBI8341_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p0_t1.sdf