CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16795_p7 (5905)

Formula C₉H₁₁NO₃

MW 181.19

InChIKey VHVGNTVUSQUXPS-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 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.02

logP -0.5849

PSA 85.17

MR 47.9207

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.25395

PM7_Total_Energy_ev -2325.00579

PM7_Electronic_Energy_ev -12828.08213

PM7_Dipole_Debye 9.73913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 201.56

PM7_COSMO_Volue_cubic_ang 214.54

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 9.358

PM7_Global_Hardness_ev 4.679

PM7_Global_Softness_ev 0.21372088053002777

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -1.16975

PM7_Electrophilicity_ev 2.4283275272494125

OPENEYE_Name (2~{S},3~{S})-2-azaniumyl-3-hydroxy-3-phenyl-propanoate

SMILES c1ccc(cc1)C(C(C(=O)[O-])[NH3+])O

Canonical_SMILES O[C@H]([C@@H](C(=O)O)[NH3+])c1ccccc1

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

InChI_3D 1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/p+1/t7-,8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,8,7,10,13,11,12/E:(2,3)(4,5)(12,13)/F:m/E:m/rA:24cCCCCCCCCCN+OO-OHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s7;s8;s1;s2;s3;s4;s5;s8;s9;s10;s10;s13;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.7604,0;0,3.7604,0;-1,3.7604,0;-2,3.7604,0;-.134,5.2604,0;-1.866,5.2604,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,4.2604,0;-1,3.2604,0;-2,3.2604,0;-2,4.2604,0;1.25,4.1934,0;-2.5,3.7604,0;

Duplicates ChEBI16795_p7;ChEBI57901;ChEBI169997_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16795_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16795_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16795_p7.sdf

Formula	C₉H₁₁NO₃
MW	181.19
InChIKey	VHVGNTVUSQUXPS-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	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.02
logP	-0.5849
PSA	85.17
MR	47.9207
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.25395
PM7_Total_Energy_ev	-2325.00579
PM7_Electronic_Energy_ev	-12828.08213
PM7_Dipole_Debye	9.73913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	201.56
PM7_COSMO_Volue_cubic_ang	214.54
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	9.358
PM7_Global_Hardness_ev	4.679
PM7_Global_Softness_ev	0.21372088053002777
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-1.16975
PM7_Electrophilicity_ev	2.4283275272494125
OPENEYE_Name	(2~{S},3~{S})-2-azaniumyl-3-hydroxy-3-phenyl-propanoate
SMILES	c1ccc(cc1)C(C(C(=O)[O-])[NH3+])O
Canonical_SMILES	O[C@H]([C@@H](C(=O)O)[NH3+])c1ccccc1
InChI	1/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/f/h10H
InChI_3D	1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/p+1/t7-,8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,8,7,10,13,11,12/E:(2,3)(4,5)(12,13)/F:m/E:m/rA:24cCCCCCCCCCN+OO-OHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s7;s8;s1;s2;s3;s4;s5;s8;s9;s10;s10;s13;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.7604,0;0,3.7604,0;-1,3.7604,0;-2,3.7604,0;-.134,5.2604,0;-1.866,5.2604,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,4.2604,0;-1,3.2604,0;-2,3.2604,0;-2,4.2604,0;1.25,4.1934,0;-2.5,3.7604,0;
Duplicates	ChEBI16795_p7;ChEBI57901;ChEBI169997_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16795_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16795_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16795_p7.sdf