CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23596_p0_t1 (7423)

Formula C₉H₈NO₃

MW 178.17

InChIKey XFWSAQXSHHOHRE-FEPJKJBUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 1.1388

PSA 81.38

MR 48.4075

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.89984

PM7_Total_Energy_ev -2286.86487

PM7_Electronic_Energy_ev -11490.58052

PM7_Dipole_Debye 12.90933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.058

PM7_LUMO_Energy_ev 2.758

PM7_COSMO_Area_square_ang 201.68

PM7_COSMO_Volue_cubic_ang 208.48

PM7_Electron_Affinity_ev -2.758

PM7_Ionization_Energy_ev 5.058

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -1.15

PM7_Electronigativity_ev 1.15

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 0.16920419651995905

OPENEYE_Name 3-(4-hydroxyphenyl)-2-imino-propanoate

SMILES c1cc(ccc1CC(=N)C(=O)[O-])O

Canonical_SMILES Oc1ccc(cc1)CC(=N)C(=O)O

InChI 1/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,10-11H,5H2,(H,12,13)/p-1/fC9H8NO3/q-1

InChI_3D 1S/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,10-11H,5H2,(H,12,13)/b10-8-

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8,10,13,11,12/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:21nCCCCCCCCCNO-OOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s7;w7;s8;d8;s6;s1;s2;s3;s4;s9;s9;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;-.866,-2.5,0;0,-1,0;.866,-2.5,0;-.866,-3.5,0;-1.7321,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1.299,-2.25,0;-.433,3.2604,0;

Duplicates ChEBI23596_p0_t1;ChEBI23596_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p0_t1.sdf

Formula	C₉H₈NO₃
MW	178.17
InChIKey	XFWSAQXSHHOHRE-FEPJKJBUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	1.1388
PSA	81.38
MR	48.4075
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.89984
PM7_Total_Energy_ev	-2286.86487
PM7_Electronic_Energy_ev	-11490.58052
PM7_Dipole_Debye	12.90933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.058
PM7_LUMO_Energy_ev	2.758
PM7_COSMO_Area_square_ang	201.68
PM7_COSMO_Volue_cubic_ang	208.48
PM7_Electron_Affinity_ev	-2.758
PM7_Ionization_Energy_ev	5.058
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-1.15
PM7_Electronigativity_ev	1.15
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	0.16920419651995905
OPENEYE_Name	3-(4-hydroxyphenyl)-2-imino-propanoate
SMILES	c1cc(ccc1CC(=N)C(=O)[O-])O
Canonical_SMILES	Oc1ccc(cc1)CC(=N)C(=O)O
InChI	1/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,10-11H,5H2,(H,12,13)/p-1/fC9H8NO3/q-1
InChI_3D	1S/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,10-11H,5H2,(H,12,13)/b10-8-
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8,10,13,11,12/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:21nCCCCCCCCCNO-OOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s7;w7;s8;d8;s6;s1;s2;s3;s4;s9;s9;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;-.866,-2.5,0;0,-1,0;.866,-2.5,0;-.866,-3.5,0;-1.7321,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;1.299,-2.25,0;-.433,3.2604,0;
Duplicates	ChEBI23596_p0_t1;ChEBI23596_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p0_t1.sdf