CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08849_s0_p7 (8489)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey XJLSEXAGTJCILF-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP 0.6136

PSA 53.91

MR 38.2932

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.34604

PM7_Total_Energy_ev -1660.85029

PM7_Electronic_Energy_ev -8120.61419

PM7_Dipole_Debye 17.22778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.167

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 158.65

PM7_COSMO_Volue_cubic_ang 158.74

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 8.167

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -4.3335

PM7_Electronigativity_ev 4.3335

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 2.4493572779444373

OPENEYE_Name (3~{S})-piperidin-1-ium-3-carboxylate

SMILES C(=O)(C1CCC[NH2+]C1)[O-]

Canonical_SMILES OC(=O)[C@H]1CCC[NH2+]C1

InChI 1/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/f/h7H

InChI_3D 1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/p+1/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9/E:(8,9)/F:m/E:m/rA:20cCCCCCCN+OO-HHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.2333,.0331,0;2.9341,1.7391,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB08849_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08849_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08849_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08849_s0_p7.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	XJLSEXAGTJCILF-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	0.6136
PSA	53.91
MR	38.2932
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.34604
PM7_Total_Energy_ev	-1660.85029
PM7_Electronic_Energy_ev	-8120.61419
PM7_Dipole_Debye	17.22778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.167
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	158.65
PM7_COSMO_Volue_cubic_ang	158.74
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	8.167
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-4.3335
PM7_Electronigativity_ev	4.3335
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	2.4493572779444373
OPENEYE_Name	(3~{S})-piperidin-1-ium-3-carboxylate
SMILES	C(=O)(C1CCC[NH2+]C1)[O-]
Canonical_SMILES	OC(=O)[C@H]1CCC[NH2+]C1
InChI	1/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/f/h7H
InChI_3D	1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9/E:(8,9)/F:m/E:m/rA:20cCCCCCCN+OO-HHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.2333,.0331,0;2.9341,1.7391,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB08849_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08849_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08849_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08849_s0_p7.sdf