CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181104_s0_p7 (96790)

Formula C₁₀H₁₃NO₃

MW 195.22

InChIKey IDGQXGPQOGUGIX-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.76

logP -0.1017

PSA 74.17

MR 52.6509

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.02164

PM7_Total_Energy_ev -2474.73319

PM7_Electronic_Energy_ev -13882.71289

PM7_Dipole_Debye 10.52766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.367

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 229.13

PM7_COSMO_Volue_cubic_ang 237.07

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 9.367

PM7_Energy_Gap_ev 9.003

PM7_Global_Hardness_ev 4.5015

PM7_Global_Softness_ev 0.22214817283127847

PM7_Chemical_Potential_ev -4.8655

PM7_Electronigativity_ev 4.8655

PM7_Back_Donation_Energy_ev -1.125375

PM7_Electrophilicity_ev 2.6294668721537264

OPENEYE_Name (2~{R})-2-azaniumyl-3-benzyloxy-propanoate

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

Canonical_SMILES [NH3+][C@@H](C(=O)O)COCc1ccccc1

InChI 1/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/f/h11H

InChI_3D 1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/p+1/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,10,7,11,12,13,14/E:(2,3)(4,5)(12,13)/F:m/E:m/rA:27cCCCCCCCCCCN+OO-OHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s9;s10;d7;s7;s8s9;s1;s2;s3;s4;s5;s8;s8;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;1,6.0104,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;1.5,5.1444,0;1.5,6.8764,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;-.5,7.0104,0;.5,7.0104,0;0,7.5104,0;

Duplicates ChEBI181104_s0_p7;ChEBI193485_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181104_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181104_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181104_s0_p7.sdf

Formula	C₁₀H₁₃NO₃
MW	195.22
InChIKey	IDGQXGPQOGUGIX-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.76
logP	-0.1017
PSA	74.17
MR	52.6509
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.02164
PM7_Total_Energy_ev	-2474.73319
PM7_Electronic_Energy_ev	-13882.71289
PM7_Dipole_Debye	10.52766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.367
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	229.13
PM7_COSMO_Volue_cubic_ang	237.07
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	9.367
PM7_Energy_Gap_ev	9.003
PM7_Global_Hardness_ev	4.5015
PM7_Global_Softness_ev	0.22214817283127847
PM7_Chemical_Potential_ev	-4.8655
PM7_Electronigativity_ev	4.8655
PM7_Back_Donation_Energy_ev	-1.125375
PM7_Electrophilicity_ev	2.6294668721537264
OPENEYE_Name	(2~{R})-2-azaniumyl-3-benzyloxy-propanoate
SMILES	c1ccc(cc1)COCC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@@H](C(=O)O)COCc1ccccc1
InChI	1/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/f/h11H
InChI_3D	1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/p+1/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,10,7,11,12,13,14/E:(2,3)(4,5)(12,13)/F:m/E:m/rA:27cCCCCCCCCCCN+OO-OHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s9;s10;d7;s7;s8s9;s1;s2;s3;s4;s5;s8;s8;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;1,6.0104,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;1.5,5.1444,0;1.5,6.8764,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;-.5,7.0104,0;.5,7.0104,0;0,7.5104,0;
Duplicates	ChEBI181104_s0_p7;ChEBI193485_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181104_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181104_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181104_s0_p7.sdf