CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23596_p7_t0 (7424)

Formula C₉H₉NO₃

MW 179.18

InChIKey VWVGLOXKDVGAFA-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP 0.0596

PSA 85.17

MR 49.0999

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.48191

PM7_Total_Energy_ev -2297.55798

PM7_Electronic_Energy_ev -11654.28022

PM7_Dipole_Debye 11.92868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 204.48

PM7_COSMO_Volue_cubic_ang 208.06

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -5.1795

PM7_Electronigativity_ev 5.1795

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 3.133654976054199

OPENEYE_Name (~{Z})-2-azaniumyl-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=C(C(=O)[O-])[NH3+])O

Canonical_SMILES Oc1ccc(cc1)/C=C(/C(=O)O)[NH3+]

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/h10H

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)/p+1/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:m/E:m/rA:22nCCCCCCCCCN+OOO-HHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s8;d9;s6;s9;s1;s2;s3;s4;s7;s10;s10;s12;s10;/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;-1.9821,-2.183,0;-1.4821,-1.317,0;-.433,3.2604,0;-2.1651,-1.5,0;

Duplicates ChEBI23596_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p7_t0.sdf

Formula	C₉H₉NO₃
MW	179.18
InChIKey	VWVGLOXKDVGAFA-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	0.0596
PSA	85.17
MR	49.0999
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.48191
PM7_Total_Energy_ev	-2297.55798
PM7_Electronic_Energy_ev	-11654.28022
PM7_Dipole_Debye	11.92868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	204.48
PM7_COSMO_Volue_cubic_ang	208.06
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-5.1795
PM7_Electronigativity_ev	5.1795
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	3.133654976054199
OPENEYE_Name	(~{Z})-2-azaniumyl-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=C(C(=O)[O-])[NH3+])O
Canonical_SMILES	Oc1ccc(cc1)/C=C(/C(=O)O)[NH3+]
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/h10H
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)/p+1/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:m/E:m/rA:22nCCCCCCCCCN+OOO-HHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s8;d9;s6;s9;s1;s2;s3;s4;s7;s10;s10;s12;s10;/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;-1.9821,-2.183,0;-1.4821,-1.317,0;-.433,3.2604,0;-2.1651,-1.5,0;
Duplicates	ChEBI23596_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23596_p7_t0.sdf