CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28736_p0 (8378)

Formula C₁₀H₁₂N₂O₃

MW 208.22

InChIKey CKAXPTWYSHDIBN-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 1.9012

PSA 92.42

MR 56.0686

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.51219

PM7_Total_Energy_ev -2648.43607

PM7_Electronic_Energy_ev -15035.57411

PM7_Dipole_Debye 4.77245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 235.02

PM7_COSMO_Volue_cubic_ang 239.94

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 3.253643540516245

OPENEYE_Name ~{N}-[2-(3-aminopropanoyl)-4-hydroxy-phenyl]formamide

SMILES c1cc(cc(c1NC=O)C(=O)CCN)O

Canonical_SMILES NCCC(=O)c1cc(O)ccc1NC=O

InChI 1/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)

AuxInfo 1/1/N:2,1,9,10,3,7,6,4,5,8,11,12,13,15,14/F:m/rA:27nCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;s8;s9;s10;s5s7;d7;d8;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,-1.5,0;1.7328,-.0038,0;2.5995,.495,0;3.4663,.9937,0;4.333,1.4925,0;0,-1,0;-1.7321,-1,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-2,0;2.3502,.9284,0;2.8489,.0616,0;3.2169,1.4271,0;3.7157,.5604,0;4.3338,1.9925,0;4.7657,1.2418,0;.433,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI28736_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28736_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28736_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28736_p0.sdf

Formula	C₁₀H₁₂N₂O₃
MW	208.22
InChIKey	CKAXPTWYSHDIBN-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	1.9012
PSA	92.42
MR	56.0686
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.51219
PM7_Total_Energy_ev	-2648.43607
PM7_Electronic_Energy_ev	-15035.57411
PM7_Dipole_Debye	4.77245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	235.02
PM7_COSMO_Volue_cubic_ang	239.94
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	3.253643540516245
OPENEYE_Name	~{N}-[2-(3-aminopropanoyl)-4-hydroxy-phenyl]formamide
SMILES	c1cc(cc(c1NC=O)C(=O)CCN)O
Canonical_SMILES	NCCC(=O)c1cc(O)ccc1NC=O
InChI	1/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)
AuxInfo	1/1/N:2,1,9,10,3,7,6,4,5,8,11,12,13,15,14/F:m/rA:27nCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;s8;s9;s10;s5s7;d7;d8;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-.866,-1.5,0;1.7328,-.0038,0;2.5995,.495,0;3.4663,.9937,0;4.333,1.4925,0;0,-1,0;-1.7321,-1,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,-2,0;2.3502,.9284,0;2.8489,.0616,0;3.2169,1.4271,0;3.7157,.5604,0;4.3338,1.9925,0;4.7657,1.2418,0;.433,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI28736_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28736_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28736_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28736_p0.sdf