CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180619_s0_p7 (96422)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey QFRURJKLPJVRQY-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 -2.21

logP -0.5184

PSA 64.94

MR 31.8859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.00181

PM7_Total_Energy_ev -1539.29646

PM7_Electronic_Energy_ev -7009.12072

PM7_Dipole_Debye 12.01528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev 0.762

PM7_COSMO_Area_square_ang 155.8

PM7_COSMO_Volue_cubic_ang 151.45

PM7_Electron_Affinity_ev -0.762

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 9.765

PM7_Global_Hardness_ev 4.8825

PM7_Global_Softness_ev 0.2048131080389145

PM7_Chemical_Potential_ev -4.1205

PM7_Electronigativity_ev 4.1205

PM7_Back_Donation_Energy_ev -1.220625

PM7_Electrophilicity_ev 1.7387117511520738

OPENEYE_Name (3~{S})-3-azaniumylpentanoate

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

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

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

InChI_3D 1S/C5H11NO2/c1-2-4(6)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;s2;s3s4;s5;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;

Duplicates ChEBI180619_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180619_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180619_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180619_s0_p7.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	QFRURJKLPJVRQY-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	-2.21
logP	-0.5184
PSA	64.94
MR	31.8859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.00181
PM7_Total_Energy_ev	-1539.29646
PM7_Electronic_Energy_ev	-7009.12072
PM7_Dipole_Debye	12.01528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	0.762
PM7_COSMO_Area_square_ang	155.8
PM7_COSMO_Volue_cubic_ang	151.45
PM7_Electron_Affinity_ev	-0.762
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	9.765
PM7_Global_Hardness_ev	4.8825
PM7_Global_Softness_ev	0.2048131080389145
PM7_Chemical_Potential_ev	-4.1205
PM7_Electronigativity_ev	4.1205
PM7_Back_Donation_Energy_ev	-1.220625
PM7_Electrophilicity_ev	1.7387117511520738
OPENEYE_Name	(3~{S})-3-azaniumylpentanoate
SMILES	C(=O)(CC(CC)[NH3+])[O-]
Canonical_SMILES	CC[C@H]([NH3+])CC(=O)O
InChI	1/C5H11NO2/c1-2-4(6)3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h6H
InChI_3D	1S/C5H11NO2/c1-2-4(6)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;s2;s3s4;s5;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;
Duplicates	ChEBI180619_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180619_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180619_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180619_s0_p7.sdf