CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23596_p0_t0 (7422)

Formula C₉H₉NO₃

MW 179.18

InChIKey VWVGLOXKDVGAFA-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

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 -2.34

logP 1.4767

PSA 83.55

MR 47.8422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.26895

PM7_Total_Energy_ev -2298.84386

PM7_Electronic_Energy_ev -11610.02641

PM7_Dipole_Debye 3.24856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.421

PM7_COSMO_Area_square_ang 205.81

PM7_COSMO_Volue_cubic_ang 207.54

PM7_Electron_Affinity_ev 0.421

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -4.532

PM7_Electronigativity_ev 4.532

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 2.4980569204573095

OPENEYE_Name (~{Z})-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid

SMILES c1cc(ccc1C=C(C(=O)O)N)O

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

InChI 1/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,10H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,10H2,(H,12,13)/b8-5-

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,10,12,11,13/E:(1,2)(3,4)(12,13)/F:1,2,3,4,7,5,6,8,9,10,12,13,11/E:(1,2)(3,4)/rA:22nCCCCCCCCCNOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s8;d9;s6;s9;s1;s2;s3;s4;s7;s10;s10;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;.866,-2.25,0;.866,-3.25,0;1.7321,-1.75,0;1.7321,-3.75,0;0,3.0104,0;0,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-2,0;1.7321,-1.25,0;2.1651,-2,0;-.433,3.2604,0;0,-4.25,0;

Duplicates ChEBI23596_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p0_t0.sdf

Formula	C₉H₉NO₃
MW	179.18
InChIKey	VWVGLOXKDVGAFA-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
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	-2.34
logP	1.4767
PSA	83.55
MR	47.8422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.26895
PM7_Total_Energy_ev	-2298.84386
PM7_Electronic_Energy_ev	-11610.02641
PM7_Dipole_Debye	3.24856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.421
PM7_COSMO_Area_square_ang	205.81
PM7_COSMO_Volue_cubic_ang	207.54
PM7_Electron_Affinity_ev	0.421
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-4.532
PM7_Electronigativity_ev	4.532
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	2.4980569204573095
OPENEYE_Name	(~{Z})-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILES	c1cc(ccc1C=C(C(=O)O)N)O
Canonical_SMILES	Oc1ccc(cc1)/C=C(/C(=O)O)N
InChI	1/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,10H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,10H2,(H,12,13)/b8-5-
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,10,12,11,13/E:(1,2)(3,4)(12,13)/F:1,2,3,4,7,5,6,8,9,10,12,13,11/E:(1,2)(3,4)/rA:22nCCCCCCCCCNOOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s8;d9;s6;s9;s1;s2;s3;s4;s7;s10;s10;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;.866,-2.25,0;.866,-3.25,0;1.7321,-1.75,0;1.7321,-3.75,0;0,3.0104,0;0,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-2,0;1.7321,-1.25,0;2.1651,-2,0;-.433,3.2604,0;0,-4.25,0;
Duplicates	ChEBI23596_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p0_t0.sdf