CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8341_p0_t0 (3731)

Formula C₁₈H₁₈N₂O₇

MW 374.35

InChIKey MBFJCQLVRQZZOV-KCRPZUBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -8.65

logP 1.1289

PSA 156.52

MR 98.9631

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.38861

PM7_Total_Energy_ev -4892.93071

PM7_Electronic_Energy_ev -35156.95143

PM7_Dipole_Debye 3.0971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 384.85

PM7_COSMO_Volue_cubic_ang 424.85

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -5.04

PM7_Electronigativity_ev 5.04

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 3.3196027182435963

OPENEYE_Name (2~{S},4~{E})-4-[(2~{Z})-2-[(1~{S})-1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridine-2,6-dicarboxylic acid

SMILES c1cc(ccc1CC(C(=O)O)N=CC=C2C=C(NC(C2)C(=O)O)C(=O)O)O

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)O)/N=CC=C1/C[C@H](NC(=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)/f/h22,24,26H

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)/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:1,2,3,4,10,11,17,7,15,5,9,6,18,8,16,14,12,13,19,20,24,27,23,25,21,26,22/E:(1,2)(3,4)/rA:45cCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;/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;0,2.5104,0;5.6033,2.8391,0;-3.0333,1.7463,0;1.0056,4.3825,0;3.8971,-3.25,0;

Duplicates ChEBI8341_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p0_t0.sdf

Formula	C₁₈H₁₈N₂O₇
MW	374.35
InChIKey	MBFJCQLVRQZZOV-KCRPZUBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-8.65
logP	1.1289
PSA	156.52
MR	98.9631
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.38861
PM7_Total_Energy_ev	-4892.93071
PM7_Electronic_Energy_ev	-35156.95143
PM7_Dipole_Debye	3.0971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	384.85
PM7_COSMO_Volue_cubic_ang	424.85
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-5.04
PM7_Electronigativity_ev	5.04
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	3.3196027182435963
OPENEYE_Name	(2~{S},4~{E})-4-[(2~{Z})-2-[(1~{S})-1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridine-2,6-dicarboxylic acid
SMILES	c1cc(ccc1CC(C(=O)O)N=CC=C2C=C(NC(C2)C(=O)O)C(=O)O)O
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)O)/N=CC=C1/C[C@H](NC(=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)/f/h22,24,26H
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)/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:1,2,3,4,10,11,17,7,15,5,9,6,18,8,16,14,12,13,19,20,24,27,23,25,21,26,22/E:(1,2)(3,4)/rA:45cCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;/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;0,2.5104,0;5.6033,2.8391,0;-3.0333,1.7463,0;1.0056,4.3825,0;3.8971,-3.25,0;
Duplicates	ChEBI8341_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8341_p0_t0.sdf