CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182498_s0_p7 (97582)

Formula C₁₀H₁₁NO₃

MW 193.2

InChIKey QXRCVKLRAOSZCP-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.85

logP -0.0455

PSA 82.01

MR 51.9874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.59203

PM7_Total_Energy_ev -2447.72514

PM7_Electronic_Energy_ev -13534.48975

PM7_Dipole_Debye 9.84576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 218.16

PM7_COSMO_Volue_cubic_ang 229.93

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 8.883

PM7_Global_Hardness_ev 4.4415

PM7_Global_Softness_ev 0.2251491613193741

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -1.110375

PM7_Electrophilicity_ev 2.840881712259372

OPENEYE_Name (2~{R})-2-azaniumyl-4-oxo-4-phenyl-butanoate

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

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

InChI 1/C10H11NO3/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,13,14)/f/h11H

InChI_3D 1S/C10H11NO3/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,13,14)/p+1/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,9,6,10,7,8,11,12,13,14/E:(2,3)(4,5)(13,14)/F:m/E:m/rA:25cCCCCCCCCCCN+OOO-HHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7;s8s9;s10;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.2321,4.8764,0;-.866,3.5104,0;-1.7321,4.0104,0;-2.5981,4.5104,0;.866,3.5104,0;-.2321,4.8764,0;-1.7321,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-3.0311,4.7604,0;

Duplicates ChEBI182498_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182498_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182498_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182498_s0_p7.sdf

Formula	C₁₀H₁₁NO₃
MW	193.2
InChIKey	QXRCVKLRAOSZCP-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.85
logP	-0.0455
PSA	82.01
MR	51.9874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.59203
PM7_Total_Energy_ev	-2447.72514
PM7_Electronic_Energy_ev	-13534.48975
PM7_Dipole_Debye	9.84576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	218.16
PM7_COSMO_Volue_cubic_ang	229.93
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	8.883
PM7_Global_Hardness_ev	4.4415
PM7_Global_Softness_ev	0.2251491613193741
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-1.110375
PM7_Electrophilicity_ev	2.840881712259372
OPENEYE_Name	(2~{R})-2-azaniumyl-4-oxo-4-phenyl-butanoate
SMILES	c1ccc(cc1)C(=O)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@@H](C(=O)O)CC(=O)c1ccccc1
InChI	1/C10H11NO3/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,13,14)/f/h11H
InChI_3D	1S/C10H11NO3/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,13,14)/p+1/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,9,6,10,7,8,11,12,13,14/E:(2,3)(4,5)(13,14)/F:m/E:m/rA:25cCCCCCCCCCCN+OOO-HHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7;s8s9;s10;d7;d8;s8;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.2321,4.8764,0;-.866,3.5104,0;-1.7321,4.0104,0;-2.5981,4.5104,0;.866,3.5104,0;-.2321,4.8764,0;-1.7321,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-3.0311,4.7604,0;
Duplicates	ChEBI182498_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182498_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182498_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182498_s0_p7.sdf