CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18377_s0_p0 (6995)

Formula C₁₁H₁₂N₂O₄

MW 236.23

InChIKey BYHJHXPTQMMKCA-JHVZOGCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

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 -3.09

logP 1.6488

PSA 109.49

MR 60.6244

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.54989

PM7_Total_Energy_ev -3066.90843

PM7_Electronic_Energy_ev -18412.93558

PM7_Dipole_Debye 2.85844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 251.9

PM7_COSMO_Volue_cubic_ang 271.73

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.308

PM7_Global_Hardness_ev 4.154

PM7_Global_Softness_ev 0.2407318247472316

PM7_Chemical_Potential_ev -5.144

PM7_Electronigativity_ev 5.144

PM7_Back_Donation_Energy_ev -1.0385

PM7_Electrophilicity_ev 3.184970630717381

OPENEYE_Name (2~{S})-2-amino-4-(2-formamidophenyl)-4-oxo-butanoic acid

SMILES c1ccc(c(c1)C(=O)CC(C(=O)O)N)NC=O

Canonical_SMILES O=CNc1ccccc1C(=O)C[C@@H](C(=O)O)N

InChI 1/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/f/h13,16H

InChI_3D 1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,7,5,11,6,8,9,12,13,14,15,16,17/E:(16,17)/F:1,2,3,4,10,7,5,11,6,8,9,12,13,14,15,17,16/rA:29cCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;s8;s9s10;s11;s6s7;d7;d8;d9;s9;s1;s2;s3;s4;s7;s10;s10;s11;s12;s12;s13;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;4.3286,.4925,0;2.5995,1.4976,0;3.4641,.995,0;2.9615,.1305,0;0,3.0104,0;-1.7321,3.0104,0;1.7379,3.0001,0;4.3257,-.5075,0;5.1961,.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.866,4.0104,0;2.8508,1.9299,0;2.3483,1.0653,0;3.7154,1.4273,0;3.2103,-.3033,0;2.4615,.132,0;.433,3.2604,0;5.6284,.7387,0;

Duplicates ChEBI18377_s0_p0;ChEBI30249_p0;ChEBI55476_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18377_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18377_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18377_s0_p0.sdf

Formula	C₁₁H₁₂N₂O₄
MW	236.23
InChIKey	BYHJHXPTQMMKCA-JHVZOGCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
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	-3.09
logP	1.6488
PSA	109.49
MR	60.6244
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.54989
PM7_Total_Energy_ev	-3066.90843
PM7_Electronic_Energy_ev	-18412.93558
PM7_Dipole_Debye	2.85844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	251.9
PM7_COSMO_Volue_cubic_ang	271.73
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.308
PM7_Global_Hardness_ev	4.154
PM7_Global_Softness_ev	0.2407318247472316
PM7_Chemical_Potential_ev	-5.144
PM7_Electronigativity_ev	5.144
PM7_Back_Donation_Energy_ev	-1.0385
PM7_Electrophilicity_ev	3.184970630717381
OPENEYE_Name	(2~{S})-2-amino-4-(2-formamidophenyl)-4-oxo-butanoic acid
SMILES	c1ccc(c(c1)C(=O)CC(C(=O)O)N)NC=O
Canonical_SMILES	O=CNc1ccccc1C(=O)C[C@@H](C(=O)O)N
InChI	1/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/f/h13,16H
InChI_3D	1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,7,5,11,6,8,9,12,13,14,15,16,17/E:(16,17)/F:1,2,3,4,10,7,5,11,6,8,9,12,13,14,15,17,16/rA:29cCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;s8;s9s10;s11;s6s7;d7;d8;d9;s9;s1;s2;s3;s4;s7;s10;s10;s11;s12;s12;s13;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;4.3286,.4925,0;2.5995,1.4976,0;3.4641,.995,0;2.9615,.1305,0;0,3.0104,0;-1.7321,3.0104,0;1.7379,3.0001,0;4.3257,-.5075,0;5.1961,.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.866,4.0104,0;2.8508,1.9299,0;2.3483,1.0653,0;3.7154,1.4273,0;3.2103,-.3033,0;2.4615,.132,0;.433,3.2604,0;5.6284,.7387,0;
Duplicates	ChEBI18377_s0_p0;ChEBI30249_p0;ChEBI55476_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18377_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18377_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18377_s0_p0.sdf