CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02068 (2324)

Formula C₅H₁₂NO₂

MW 118.16

InChIKey JJMDCOVWQOJGCB-PTBMWOGBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP -0.5168

PSA 64.94

MR 31.8859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.93153

PM7_Total_Energy_ev -1546.87978

PM7_Electronic_Energy_ev -6824.03747

PM7_Dipole_Debye 17.99038

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.706

PM7_LUMO_Energy_ev -4.244

PM7_COSMO_Area_square_ang 167.79

PM7_COSMO_Volue_cubic_ang 157.26

PM7_Electron_Affinity_ev 4.244

PM7_Ionization_Energy_ev 13.706

PM7_Energy_Gap_ev 9.462

PM7_Global_Hardness_ev 4.731

PM7_Global_Softness_ev 0.2113718030014796

PM7_Chemical_Potential_ev -8.975

PM7_Electronigativity_ev 8.975

PM7_Back_Donation_Energy_ev -1.18275

PM7_Electrophilicity_ev 8.51306541957303

OPENEYE_Name 4-carboxybutylammonium

SMILES C(=O)(CCCC[NH3+])O

Canonical_SMILES [NH3+]CCCCC(=O)O

InChI 1/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/p+1/fC5H12NO2/h6-7H/q+1

InChI_3D 1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/p+1

AuxInfo 1/1/N:3,4,2,5,1,6,7,8/E:(7,8)/F:3,4,2,5,1,6,8,7/rA:20nCCCCCN+OOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;-.25,1.299,0;

Duplicates DB02068

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02068.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02068.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02068.sdf

Formula	C₅H₁₂NO₂
MW	118.16
InChIKey	JJMDCOVWQOJGCB-PTBMWOGBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	-0.5168
PSA	64.94
MR	31.8859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.93153
PM7_Total_Energy_ev	-1546.87978
PM7_Electronic_Energy_ev	-6824.03747
PM7_Dipole_Debye	17.99038
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.706
PM7_LUMO_Energy_ev	-4.244
PM7_COSMO_Area_square_ang	167.79
PM7_COSMO_Volue_cubic_ang	157.26
PM7_Electron_Affinity_ev	4.244
PM7_Ionization_Energy_ev	13.706
PM7_Energy_Gap_ev	9.462
PM7_Global_Hardness_ev	4.731
PM7_Global_Softness_ev	0.2113718030014796
PM7_Chemical_Potential_ev	-8.975
PM7_Electronigativity_ev	8.975
PM7_Back_Donation_Energy_ev	-1.18275
PM7_Electrophilicity_ev	8.51306541957303
OPENEYE_Name	4-carboxybutylammonium
SMILES	C(=O)(CCCC[NH3+])O
Canonical_SMILES	[NH3+]CCCCC(=O)O
InChI	1/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/p+1/fC5H12NO2/h6-7H/q+1
InChI_3D	1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/p+1
AuxInfo	1/1/N:3,4,2,5,1,6,7,8/E:(7,8)/F:3,4,2,5,1,6,8,7/rA:20nCCCCCN+OOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;-.25,1.299,0;
Duplicates	DB02068
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02068.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02068.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02068.sdf