CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16858_p0 (13155)

Formula C₄H₉N

MW 71.12

InChIKey RWRDLPDLKQPQOW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 0.6986

PSA 12.03

MR 25.9447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.37453

PM7_Total_Energy_ev -798.86955

PM7_Electronic_Energy_ev -3330.62374

PM7_Dipole_Debye 1.92851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev 3.173

PM7_COSMO_Area_square_ang 114.92

PM7_COSMO_Volue_cubic_ang 102.6

PM7_Electron_Affinity_ev -3.173

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 12.182

PM7_Global_Hardness_ev 6.091

PM7_Global_Softness_ev 0.16417665407978985

PM7_Chemical_Potential_ev -2.918

PM7_Electronigativity_ev 2.918

PM7_Back_Donation_Energy_ev -1.52275

PM7_Electrophilicity_ev 0.6989594483664423

OPENEYE_Name pyrrolidine

SMILES C1CCNC1

Canonical_SMILES C1CCCN1

InChI 1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2

InChI_3D 1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:14nCCCCNHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.5,2.0426,0;

Duplicates DB16858_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16858_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16858_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16858_p0.sdf

Formula	C₄H₉N
MW	71.12
InChIKey	RWRDLPDLKQPQOW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	0.6986
PSA	12.03
MR	25.9447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.37453
PM7_Total_Energy_ev	-798.86955
PM7_Electronic_Energy_ev	-3330.62374
PM7_Dipole_Debye	1.92851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	3.173
PM7_COSMO_Area_square_ang	114.92
PM7_COSMO_Volue_cubic_ang	102.6
PM7_Electron_Affinity_ev	-3.173
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	12.182
PM7_Global_Hardness_ev	6.091
PM7_Global_Softness_ev	0.16417665407978985
PM7_Chemical_Potential_ev	-2.918
PM7_Electronigativity_ev	2.918
PM7_Back_Donation_Energy_ev	-1.52275
PM7_Electrophilicity_ev	0.6989594483664423
OPENEYE_Name	pyrrolidine
SMILES	C1CCNC1
Canonical_SMILES	C1CCCN1
InChI	1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
InChI_3D	1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:14nCCCCNHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.5,2.0426,0;
Duplicates	DB16858_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16858_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16858_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16858_p0.sdf