CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178407_p7 (94540)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey ABSTXSZPGHDTAF-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

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 0.22

logP -0.5184

PSA 64.94

MR 31.8859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.81278

PM7_Total_Energy_ev -1539.17129

PM7_Electronic_Energy_ev -7214.98271

PM7_Dipole_Debye 9.53968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev 0.763

PM7_COSMO_Area_square_ang 149.99

PM7_COSMO_Volue_cubic_ang 148.69

PM7_Electron_Affinity_ev -0.763

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 9.902

PM7_Global_Hardness_ev 4.951

PM7_Global_Softness_ev 0.20197939810139365

PM7_Chemical_Potential_ev -4.188

PM7_Electronigativity_ev 4.188

PM7_Back_Donation_Energy_ev -1.23775

PM7_Electrophilicity_ev 1.771293072106645

OPENEYE_Name (4~{S})-4-azaniumylpentanoate

SMILES C(=O)(CCC(C)[NH3+])[O-]

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

InChI 1/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h6H

InChI_3D 1S/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1

AuxInfo 1/1/N:2,4,3,5,1,6,7,8/E:(7,8)/F:m/E:m/rA:19cCCCCCN+OO-HHHHHHHHHHH/rB:;s1;s3;s2s4;s5;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.366,-2.0981,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;

Duplicates ChEBI178407_p7;ChEBI178408_s0_p7;ChEBI178409_p7;ChEBI194493

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178407_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178407_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178407_p7.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	ABSTXSZPGHDTAF-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
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	0.22
logP	-0.5184
PSA	64.94
MR	31.8859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.81278
PM7_Total_Energy_ev	-1539.17129
PM7_Electronic_Energy_ev	-7214.98271
PM7_Dipole_Debye	9.53968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	0.763
PM7_COSMO_Area_square_ang	149.99
PM7_COSMO_Volue_cubic_ang	148.69
PM7_Electron_Affinity_ev	-0.763
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	9.902
PM7_Global_Hardness_ev	4.951
PM7_Global_Softness_ev	0.20197939810139365
PM7_Chemical_Potential_ev	-4.188
PM7_Electronigativity_ev	4.188
PM7_Back_Donation_Energy_ev	-1.23775
PM7_Electrophilicity_ev	1.771293072106645
OPENEYE_Name	(4~{S})-4-azaniumylpentanoate
SMILES	C(=O)(CCC(C)[NH3+])[O-]
Canonical_SMILES	OC(=O)CC[C@@H]([NH3+])C
InChI	1/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h6H
InChI_3D	1S/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1
AuxInfo	1/1/N:2,4,3,5,1,6,7,8/E:(7,8)/F:m/E:m/rA:19cCCCCCN+OO-HHHHHHHHHHH/rB:;s1;s3;s2s4;s5;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.366,-2.0981,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;
Duplicates	ChEBI178407_p7;ChEBI178408_s0_p7;ChEBI178409_p7;ChEBI194493
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178407_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178407_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178407_p7.sdf