CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187807_s0 (102207)

Formula C₁₁H₁₀N₂O₃

MW 218.21

InChIKey WMOFHAQITVHGSC-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 1.23308

PSA 90.19

MR 55.1585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.20351

PM7_Total_Energy_ev -2744.03657

PM7_Electronic_Energy_ev -15531.49947

PM7_Dipole_Debye 4.95595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.153

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 248.42

PM7_COSMO_Volue_cubic_ang 260.33

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 10.153

PM7_Energy_Gap_ev 9.675

PM7_Global_Hardness_ev 4.8375

PM7_Global_Softness_ev 0.20671834625322996

PM7_Chemical_Potential_ev -5.3155

PM7_Electronigativity_ev 5.3155

PM7_Back_Donation_Energy_ev -1.209375

PM7_Electrophilicity_ev 2.9203659173126617

OPENEYE_Name 3-[[(~{S})-cyano(phenyl)methyl]amino]-3-oxo-propanoic acid

SMILES C(#N)C(c1ccccc1)NC(=O)CC(=O)O

Canonical_SMILES N#C[C@H](c1ccccc1)NC(=O)CC(=O)O

InChI 1/C11H10N2O3/c12-7-9(8-4-2-1-3-5-8)13-10(14)6-11(15)16/h1-5,9H,6H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C11H10N2O3/c12-7-9(8-4-2-1-3-5-8)13-10(14)6-11(15)16/h1-5,9H,6H2,(H,13,14)(H,15,16)/t9-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,10,1,7,11,8,9,12,13,14,15,16/E:(2,3)(4,5)(15,16)/F:2,3,4,5,6,10,1,7,11,8,9,12,13,14,16,15/E:(2,3)(4,5)/rA:26cCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;s8s9;s1s7;t1;s8s11;d8;d9;s9;s2;s3;s4;s5;s6;s10;s10;s11;s13;s16;/rC:-1,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5104,0;-.866,5.5104,0;0,3.0104,0;-2,3.0104,0;0,4.0104,0;-1.7321,4.0104,0;0,7.0104,0;-1.7321,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.366,5.5104,0;-.366,5.5104,0;.5,3.0104,0;.433,4.2604,0;-1.7321,7.5104,0;

Duplicates ChEBI187807_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187807_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187807_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187807_s0.sdf

Formula	C₁₁H₁₀N₂O₃
MW	218.21
InChIKey	WMOFHAQITVHGSC-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	1.23308
PSA	90.19
MR	55.1585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.20351
PM7_Total_Energy_ev	-2744.03657
PM7_Electronic_Energy_ev	-15531.49947
PM7_Dipole_Debye	4.95595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.153
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	248.42
PM7_COSMO_Volue_cubic_ang	260.33
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	10.153
PM7_Energy_Gap_ev	9.675
PM7_Global_Hardness_ev	4.8375
PM7_Global_Softness_ev	0.20671834625322996
PM7_Chemical_Potential_ev	-5.3155
PM7_Electronigativity_ev	5.3155
PM7_Back_Donation_Energy_ev	-1.209375
PM7_Electrophilicity_ev	2.9203659173126617
OPENEYE_Name	3-[[(~{S})-cyano(phenyl)methyl]amino]-3-oxo-propanoic acid
SMILES	C(#N)C(c1ccccc1)NC(=O)CC(=O)O
Canonical_SMILES	N#C[C@H](c1ccccc1)NC(=O)CC(=O)O
InChI	1/C11H10N2O3/c12-7-9(8-4-2-1-3-5-8)13-10(14)6-11(15)16/h1-5,9H,6H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C11H10N2O3/c12-7-9(8-4-2-1-3-5-8)13-10(14)6-11(15)16/h1-5,9H,6H2,(H,13,14)(H,15,16)/t9-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,10,1,7,11,8,9,12,13,14,15,16/E:(2,3)(4,5)(15,16)/F:2,3,4,5,6,10,1,7,11,8,9,12,13,14,16,15/E:(2,3)(4,5)/rA:26cCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;s8s9;s1s7;t1;s8s11;d8;d9;s9;s2;s3;s4;s5;s6;s10;s10;s11;s13;s16;/rC:-1,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5104,0;-.866,5.5104,0;0,3.0104,0;-2,3.0104,0;0,4.0104,0;-1.7321,4.0104,0;0,7.0104,0;-1.7321,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.366,5.5104,0;-.366,5.5104,0;.5,3.0104,0;.433,4.2604,0;-1.7321,7.5104,0;
Duplicates	ChEBI187807_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187807_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187807_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187807_s0.sdf