CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16939_s0_p7 (6016)

Formula C₉H₁₁NO₃

MW 181.19

InChIKey JYPHNHPXFNEZBR-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 -2.3

logP 0.1499

PSA 85.17

MR 48.7819

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.20417

PM7_Total_Energy_ev -2324.26553

PM7_Electronic_Energy_ev -12505.42665

PM7_Dipole_Debye 16.51644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.191

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 206.3

PM7_COSMO_Volue_cubic_ang 216.15

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 8.191

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -4.5565

PM7_Electronigativity_ev 4.5565

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 2.8561964850736

OPENEYE_Name (3~{R})-3-azaniumyl-3-(4-hydroxyphenyl)propanoate

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

Canonical_SMILES OC(=O)C[C@H](c1ccc(cc1)O)[NH3+]

InChI 1/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/f/h10H

InChI_3D 1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,10,12,11,13/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:24cCCCCCCCCCN+OOO-HHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s8;s9;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2,-1.75,0;-1,-1.75,0;0,-1.75,0;1,-1.75,0;-2.5,-2.616,0;0,3.0104,0;-2.5,-.884,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.25,0;-1,-1.25,0;0,-2.25,0;1,-2.25,0;1,-1.25,0;-.433,3.2604,0;1.5,-1.75,0;

Duplicates ChEBI16939_s0_p7;ChEBI19960_s0_p7;ChEBI57956_s0;ChEBI180998_p7;ChEBI181384

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16939_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16939_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16939_s0_p7.sdf

Formula	C₉H₁₁NO₃
MW	181.19
InChIKey	JYPHNHPXFNEZBR-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	-2.3
logP	0.1499
PSA	85.17
MR	48.7819
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.20417
PM7_Total_Energy_ev	-2324.26553
PM7_Electronic_Energy_ev	-12505.42665
PM7_Dipole_Debye	16.51644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.191
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	206.3
PM7_COSMO_Volue_cubic_ang	216.15
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	8.191
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-4.5565
PM7_Electronigativity_ev	4.5565
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	2.8561964850736
OPENEYE_Name	(3~{R})-3-azaniumyl-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1C(CC(=O)[O-])[NH3+])O
Canonical_SMILES	OC(=O)C[C@H](c1ccc(cc1)O)[NH3+]
InChI	1/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/f/h10H
InChI_3D	1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/p+1/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,10,12,11,13/E:(1,2)(3,4)(12,13)/F:m/E:m/rA:24cCCCCCCCCCN+OOO-HHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s8;s9;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2,-1.75,0;-1,-1.75,0;0,-1.75,0;1,-1.75,0;-2.5,-2.616,0;0,3.0104,0;-2.5,-.884,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.25,0;-1,-1.25,0;0,-2.25,0;1,-2.25,0;1,-1.25,0;-.433,3.2604,0;1.5,-1.75,0;
Duplicates	ChEBI16939_s0_p7;ChEBI19960_s0_p7;ChEBI57956_s0;ChEBI180998_p7;ChEBI181384
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16939_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16939_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16939_s0_p7.sdf