CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190539_t0 (104489)

Formula C₁₃H₁₄N₂O₄

MW 262.26

InChIKey BQKAQRBTGRQBQA-VDTRFGQNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.6705

PSA 95.5

MR 70.0402

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.8675

PM7_Total_Energy_ev -3339.97797

PM7_Electronic_Energy_ev -20785.97142

PM7_Dipole_Debye 3.1665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -0.391

PM7_COSMO_Area_square_ang 291.02

PM7_COSMO_Volue_cubic_ang 309.21

PM7_Electron_Affinity_ev 0.391

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -4.602

PM7_Electronigativity_ev 4.602

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 2.514652576585134

OPENEYE_Name (~{E})-2-acetamido-3-(4-acetamidophenyl)prop-2-enoic acid

SMILES c1cc(ccc1C=C(C(=O)O)NC(=O)C)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc(cc1)/C=C(C(=O)O)/NC(=O)C

InChI 1/C13H14N2O4/c1-8(16)14-11-5-3-10(4-6-11)7-12(13(18)19)15-9(2)17/h3-7H,1-2H3,(H,14,16)(H,15,17)(H,18,19)/f/h14-15,18H

InChI_3D 1S/C13H14N2O4/c1-8(16)14-11-5-3-10(4-6-11)7-12(13(18)19)15-9(2)17/h3-7H,1-2H3,(H,14,16)(H,15,17)(H,18,19)/b12-7+

AuxInfo 1/1/N:12,13,1,2,3,4,7,10,11,5,6,8,9,14,15,17,18,16,19/E:(3,4)(5,6)(18,19)/F:12,13,1,2,3,4,7,10,11,5,6,8,9,14,15,17,18,19,16/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s10;s11;s6s10;s8s11;d9;d10;d11;s9;s1;s2;s3;s4;s7;s12;s12;s12;s13;s13;s13;s14;s15;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;.866,-2.25,0;.866,-3.25,0;-.866,4.2604,0;2.5981,-2.25,0;-1.7321,3.7604,0;3.4641,-1.75,0;0,3.7604,0;1.7321,-1.75,0;1.7321,-3.75,0;-.866,5.2604,0;2.5981,-3.25,0;0,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-2,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;3.7141,-2.183,0;3.2141,-1.317,0;3.8971,-1.5,0;.433,4.0104,0;1.7321,-1.25,0;0,-4.25,0;

Duplicates ChEBI190539_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190539_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190539_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190539_t0.sdf

Formula	C₁₃H₁₄N₂O₄
MW	262.26
InChIKey	BQKAQRBTGRQBQA-VDTRFGQNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.6705
PSA	95.5
MR	70.0402
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.8675
PM7_Total_Energy_ev	-3339.97797
PM7_Electronic_Energy_ev	-20785.97142
PM7_Dipole_Debye	3.1665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-0.391
PM7_COSMO_Area_square_ang	291.02
PM7_COSMO_Volue_cubic_ang	309.21
PM7_Electron_Affinity_ev	0.391
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-4.602
PM7_Electronigativity_ev	4.602
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	2.514652576585134
OPENEYE_Name	(~{E})-2-acetamido-3-(4-acetamidophenyl)prop-2-enoic acid
SMILES	c1cc(ccc1C=C(C(=O)O)NC(=O)C)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)/C=C(C(=O)O)/NC(=O)C
InChI	1/C13H14N2O4/c1-8(16)14-11-5-3-10(4-6-11)7-12(13(18)19)15-9(2)17/h3-7H,1-2H3,(H,14,16)(H,15,17)(H,18,19)/f/h14-15,18H
InChI_3D	1S/C13H14N2O4/c1-8(16)14-11-5-3-10(4-6-11)7-12(13(18)19)15-9(2)17/h3-7H,1-2H3,(H,14,16)(H,15,17)(H,18,19)/b12-7+
AuxInfo	1/1/N:12,13,1,2,3,4,7,10,11,5,6,8,9,14,15,17,18,16,19/E:(3,4)(5,6)(18,19)/F:12,13,1,2,3,4,7,10,11,5,6,8,9,14,15,17,18,19,16/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s10;s11;s6s10;s8s11;d9;d10;d11;s9;s1;s2;s3;s4;s7;s12;s12;s12;s13;s13;s13;s14;s15;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;.866,-2.25,0;.866,-3.25,0;-.866,4.2604,0;2.5981,-2.25,0;-1.7321,3.7604,0;3.4641,-1.75,0;0,3.7604,0;1.7321,-1.75,0;1.7321,-3.75,0;-.866,5.2604,0;2.5981,-3.25,0;0,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-2,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;3.7141,-2.183,0;3.2141,-1.317,0;3.8971,-1.5,0;.433,4.0104,0;1.7321,-1.25,0;0,-4.25,0;
Duplicates	ChEBI190539_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190539_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190539_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190539_t0.sdf