CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8341_p7_t0 (3733)

Formula C₁₈H₁₆N₂O₇

MW 372.33

InChIKey MBFJCQLVRQZZOV-UYSSPRMRNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -6.52

logP 1.3431

PSA 161.1

MR 99.9258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.7391

PM7_Total_Energy_ev -4867.9737

PM7_Electronic_Energy_ev -34736.81064

PM7_Dipole_Debye 16.2921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.431

PM7_LUMO_Energy_ev 3.873

PM7_COSMO_Area_square_ang 380.05

PM7_COSMO_Volue_cubic_ang 421.01

PM7_Electron_Affinity_ev -3.873

PM7_Ionization_Energy_ev 3.431

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev 0.221

PM7_Electronigativity_ev -0.221

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 0.006686883899233297

OPENEYE_Name (2~{S},4~{E})-4-[(2~{Z})-2-[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate

SMILES c1cc(ccc1CC(C(=O)[O-])N=CC=C2C=C([NH2+]C(C2)C(=O)[O-])C(=O)[O-])O

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)O)/N=CC=C1/C[C@H]([NH2+]C(=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/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/p-2/fC18H16N2O7/h20H/q-2

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/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/p+1/b11-5-,19-6-/t13-,15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,11,17,7,15,5,9,6,18,8,16,14,12,13,19,20,24,23,27,21,25,22,26/E:(1,2)(3,4)(22,23)(24,25)(26,27)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNN+OOOOO-O-O-HHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;w9;s10;s8;;;s9;s13s15;s5;s14s17;w11s18;s8s16;d12;d13;d14;s6;s12;s13;s14;s1;s2;s3;s4;s7;s10;s11;s15;s15;s16;s17;s17;s18;s20;s24;s20;/rC:4.5981,.2291,0;3.0955,1.0966,0;5.1007,1.0997,0;3.5981,1.9672,0;3.5981,.2321,0;4.6033,1.9731,0;-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;3.4641,-2,0;.8675,.4975,0;.8675,1.5027,0;3.0981,-.634,0;2.5981,-1.5,0;1.7321,-1,0;0,2.0104,0;-1.7379,3.0001,0;2.458,3.3146,0;4.3301,-1.5,0;5.1033,2.8391,0;-2.5995,1.4976,0;.8327,3.9134,0;3.4641,-3,0;4.8475,-.2042,0;2.5955,1.0959,0;5.6007,1.0982,0;3.3469,2.3995,0;-1.3001,.2469,0;-.433,-1.25,0;.866,-2,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;2.6651,-.384,0;3.5311,-.884,0;2.3481,-1.933,0;-.3221,2.3928,0;5.6033,2.8391,0;.3221,2.3928,0;

Duplicates ChEBI8341_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p7_t0.sdf

Formula	C₁₈H₁₆N₂O₇
MW	372.33
InChIKey	MBFJCQLVRQZZOV-UYSSPRMRNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-6.52
logP	1.3431
PSA	161.1
MR	99.9258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.7391
PM7_Total_Energy_ev	-4867.9737
PM7_Electronic_Energy_ev	-34736.81064
PM7_Dipole_Debye	16.2921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.431
PM7_LUMO_Energy_ev	3.873
PM7_COSMO_Area_square_ang	380.05
PM7_COSMO_Volue_cubic_ang	421.01
PM7_Electron_Affinity_ev	-3.873
PM7_Ionization_Energy_ev	3.431
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	0.221
PM7_Electronigativity_ev	-0.221
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	0.006686883899233297
OPENEYE_Name	(2~{S},4~{E})-4-[(2~{Z})-2-[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate
SMILES	c1cc(ccc1CC(C(=O)[O-])N=CC=C2C=C([NH2+]C(C2)C(=O)[O-])C(=O)[O-])O
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)O)/N=CC=C1/C[C@H]([NH2+]C(=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/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/p-2/fC18H16N2O7/h20H/q-2
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/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/p+1/b11-5-,19-6-/t13-,15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,11,17,7,15,5,9,6,18,8,16,14,12,13,19,20,24,23,27,21,25,22,26/E:(1,2)(3,4)(22,23)(24,25)(26,27)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNN+OOOOO-O-O-HHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;w9;s10;s8;;;s9;s13s15;s5;s14s17;w11s18;s8s16;d12;d13;d14;s6;s12;s13;s14;s1;s2;s3;s4;s7;s10;s11;s15;s15;s16;s17;s17;s18;s20;s24;s20;/rC:4.5981,.2291,0;3.0955,1.0966,0;5.1007,1.0997,0;3.5981,1.9672,0;3.5981,.2321,0;4.6033,1.9731,0;-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;3.4641,-2,0;.8675,.4975,0;.8675,1.5027,0;3.0981,-.634,0;2.5981,-1.5,0;1.7321,-1,0;0,2.0104,0;-1.7379,3.0001,0;2.458,3.3146,0;4.3301,-1.5,0;5.1033,2.8391,0;-2.5995,1.4976,0;.8327,3.9134,0;3.4641,-3,0;4.8475,-.2042,0;2.5955,1.0959,0;5.6007,1.0982,0;3.3469,2.3995,0;-1.3001,.2469,0;-.433,-1.25,0;.866,-2,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;2.6651,-.384,0;3.5311,-.884,0;2.3481,-1.933,0;-.3221,2.3928,0;5.6033,2.8391,0;.3221,2.3928,0;
Duplicates	ChEBI8341_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p7_t0.sdf