CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31278 (9266)

Formula C₁₀H₁₁NO₃

MW 193.2

InChIKey CWXYHOHYCJXYFQ-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 1.282

PSA 66.4

MR 50.824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.36611

PM7_Total_Energy_ev -2449.46893

PM7_Electronic_Energy_ev -13266.35486

PM7_Dipole_Debye 2.06337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.906

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 226.44

PM7_COSMO_Volue_cubic_ang 233.12

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 9.906

PM7_Energy_Gap_ev 9.447

PM7_Global_Hardness_ev 4.7235

PM7_Global_Softness_ev 0.2117074203450831

PM7_Chemical_Potential_ev -5.1825

PM7_Electronigativity_ev 5.1825

PM7_Back_Donation_Energy_ev -1.180875

PM7_Electrophilicity_ev 2.8430513655128613

OPENEYE_Name 3-benzamidopropanoic acid

SMILES c1ccc(cc1)C(=O)NCCC(=O)O

Canonical_SMILES O=C(c1ccccc1)NCCC(=O)O

InChI 1/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/f/h11-12H

InChI_3D 1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,9,10,6,8,7,11,13,14,12/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,9,10,6,8,7,11,14,13,12/E:(2,3)(4,5)/rA:25nCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s9;s7s10;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,6.5104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;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;-.366,5.5104,0;-1.366,5.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-1.299,3.2604,0;-1.7321,7.5104,0;

Duplicates ChEBI31278

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31278.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31278.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31278.sdf

Formula	C₁₀H₁₁NO₃
MW	193.2
InChIKey	CWXYHOHYCJXYFQ-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	1.282
PSA	66.4
MR	50.824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.36611
PM7_Total_Energy_ev	-2449.46893
PM7_Electronic_Energy_ev	-13266.35486
PM7_Dipole_Debye	2.06337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.906
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	226.44
PM7_COSMO_Volue_cubic_ang	233.12
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	9.906
PM7_Energy_Gap_ev	9.447
PM7_Global_Hardness_ev	4.7235
PM7_Global_Softness_ev	0.2117074203450831
PM7_Chemical_Potential_ev	-5.1825
PM7_Electronigativity_ev	5.1825
PM7_Back_Donation_Energy_ev	-1.180875
PM7_Electrophilicity_ev	2.8430513655128613
OPENEYE_Name	3-benzamidopropanoic acid
SMILES	c1ccc(cc1)C(=O)NCCC(=O)O
Canonical_SMILES	O=C(c1ccccc1)NCCC(=O)O
InChI	1/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/f/h11-12H
InChI_3D	1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,9,10,6,8,7,11,13,14,12/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,9,10,6,8,7,11,14,13,12/E:(2,3)(4,5)/rA:25nCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s9;s7s10;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,6.5104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;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;-.366,5.5104,0;-1.366,5.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-1.299,3.2604,0;-1.7321,7.5104,0;
Duplicates	ChEBI31278
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31278.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31278.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31278.sdf