CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183417 (98231)

Formula C₈H₉NO₃

MW 167.16

InChIKey PFDFJMIGPOJBQV-JSGPKCTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.75

logP 0.8259

PSA 83.55

MR 43.1684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.13981

PM7_Total_Energy_ev -2176.53413

PM7_Electronic_Energy_ev -10809.55851

PM7_Dipole_Debye 2.28464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 192.43

PM7_COSMO_Volue_cubic_ang 194.97

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 8.62

PM7_Global_Hardness_ev 4.31

PM7_Global_Softness_ev 0.23201856148491878

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -1.0775

PM7_Electrophilicity_ev 2.6207667053364267

OPENEYE_Name 2-(3,4-dihydroxyphenyl)acetamide

SMILES c1cc(c(cc1CC(=O)N)O)O

Canonical_SMILES NC(=O)Cc1ccc(c(c1)O)O

InChI 1/C8H9NO3/c9-8(12)4-5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2,(H2,9,12)/f/h9H2

InChI_3D 1S/C8H9NO3/c9-8(12)4-5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2,(H2,9,12)

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,9,11,12,10/F:m/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s7;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4648,-.0063,0;2.5966,-1.505,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.4656,.4937,0;3.8975,-.2569,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI183417

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183417.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183417.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183417.sdf

Formula	C₈H₉NO₃
MW	167.16
InChIKey	PFDFJMIGPOJBQV-JSGPKCTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.75
logP	0.8259
PSA	83.55
MR	43.1684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.13981
PM7_Total_Energy_ev	-2176.53413
PM7_Electronic_Energy_ev	-10809.55851
PM7_Dipole_Debye	2.28464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	192.43
PM7_COSMO_Volue_cubic_ang	194.97
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	8.62
PM7_Global_Hardness_ev	4.31
PM7_Global_Softness_ev	0.23201856148491878
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-1.0775
PM7_Electrophilicity_ev	2.6207667053364267
OPENEYE_Name	2-(3,4-dihydroxyphenyl)acetamide
SMILES	c1cc(c(cc1CC(=O)N)O)O
Canonical_SMILES	NC(=O)Cc1ccc(c(c1)O)O
InChI	1/C8H9NO3/c9-8(12)4-5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2,(H2,9,12)/f/h9H2
InChI_3D	1S/C8H9NO3/c9-8(12)4-5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2,(H2,9,12)
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,9,11,12,10/F:m/rA:21nCCCCCCCCNOOOHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s7;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4648,-.0063,0;2.5966,-1.505,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.4656,.4937,0;3.8975,-.2569,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI183417
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183417.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183417.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183417.sdf