CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180526_s0_p7 (96342)

Formula C₁₀H₁₃NO₂

MW 179.22

InChIKey OFVBLKINTLPEGH-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP 0.3143

PSA 64.94

MR 51.5659

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.94736

PM7_Total_Energy_ev -2179.94503

PM7_Electronic_Energy_ev -12231.35262

PM7_Dipole_Debye 11.77527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 215.33

PM7_COSMO_Volue_cubic_ang 225.33

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.631

PM7_Global_Hardness_ev 4.3155

PM7_Global_Softness_ev 0.23172285946008575

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -1.078875

PM7_Electrophilicity_ev 2.5046750376549647

OPENEYE_Name (3~{S})-3-azaniumyl-4-phenyl-butanoate

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

Canonical_SMILES [NH3+][C@@H](Cc1ccccc1)CC(=O)O

InChI 1/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/f/h11H

InChI_3D 1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,10,7,11,12,13/E:(2,3)(4,5)(12,13)/F:m/E:m/rA:26cCCCCCCCCCCN+OO-HHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8s9;s10;d7;s7;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;0,6.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-1,4.0104,0;.866,6.5104,0;-.866,6.5104,0;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;.5,4.0104,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;

Duplicates ChEBI180526_s0_p7;ChEBI181741_p7;ChEBI181960_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180526_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180526_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180526_s0_p7.sdf

Formula	C₁₀H₁₃NO₂
MW	179.22
InChIKey	OFVBLKINTLPEGH-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	0.3143
PSA	64.94
MR	51.5659
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.94736
PM7_Total_Energy_ev	-2179.94503
PM7_Electronic_Energy_ev	-12231.35262
PM7_Dipole_Debye	11.77527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	215.33
PM7_COSMO_Volue_cubic_ang	225.33
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.631
PM7_Global_Hardness_ev	4.3155
PM7_Global_Softness_ev	0.23172285946008575
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-1.078875
PM7_Electrophilicity_ev	2.5046750376549647
OPENEYE_Name	(3~{S})-3-azaniumyl-4-phenyl-butanoate
SMILES	c1ccc(cc1)CC(CC(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@@H](Cc1ccccc1)CC(=O)O
InChI	1/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/f/h11H
InChI_3D	1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,10,7,11,12,13/E:(2,3)(4,5)(12,13)/F:m/E:m/rA:26cCCCCCCCCCCN+OO-HHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8s9;s10;d7;s7;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;0,6.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;-1,4.0104,0;.866,6.5104,0;-.866,6.5104,0;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;.5,4.0104,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;
Duplicates	ChEBI180526_s0_p7;ChEBI181741_p7;ChEBI181960_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180526_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180526_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180526_s0_p7.sdf