CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16858_p7 (13156)

Formula C₄H₁₀N

MW 72.13

InChIKey RWRDLPDLKQPQOW-BYEAVUQJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 15

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 0.9128

PSA 16.61

MR 26.9074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.75242

PM7_Total_Energy_ev -805.93548

PM7_Electronic_Energy_ev -3512.34408

PM7_Dipole_Debye 3.90108

PM7_Point_Group C2

PM7_HOMO_Energy_ev -16.608

PM7_LUMO_Energy_ev -4.067

PM7_COSMO_Area_square_ang 117.73

PM7_COSMO_Volue_cubic_ang 106.06

PM7_Electron_Affinity_ev 4.067

PM7_Ionization_Energy_ev 16.608

PM7_Energy_Gap_ev 12.541

PM7_Global_Hardness_ev 6.2705

PM7_Global_Softness_ev 0.15947691571645004

PM7_Chemical_Potential_ev -10.3375

PM7_Electronigativity_ev 10.3375

PM7_Back_Donation_Energy_ev -1.567625

PM7_Electrophilicity_ev 8.521163085080934

OPENEYE_Name pyrrolidin-1-ium

SMILES C1CC[NH2+]C1

Canonical_SMILES C1CCC[NH2+]1

InChI 1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1/fC4H10N/h5H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2)(3,4)/F:m/E:m/rA:15nCCCCN+HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;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;.1654,1.9134,0;.835,1.9145,0;

Duplicates DB16858_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16858_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16858_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16858_p7.sdf

Formula	C₄H₁₀N
MW	72.13
InChIKey	RWRDLPDLKQPQOW-BYEAVUQJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	15
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	0.9128
PSA	16.61
MR	26.9074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.75242
PM7_Total_Energy_ev	-805.93548
PM7_Electronic_Energy_ev	-3512.34408
PM7_Dipole_Debye	3.90108
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-16.608
PM7_LUMO_Energy_ev	-4.067
PM7_COSMO_Area_square_ang	117.73
PM7_COSMO_Volue_cubic_ang	106.06
PM7_Electron_Affinity_ev	4.067
PM7_Ionization_Energy_ev	16.608
PM7_Energy_Gap_ev	12.541
PM7_Global_Hardness_ev	6.2705
PM7_Global_Softness_ev	0.15947691571645004
PM7_Chemical_Potential_ev	-10.3375
PM7_Electronigativity_ev	10.3375
PM7_Back_Donation_Energy_ev	-1.567625
PM7_Electrophilicity_ev	8.521163085080934
OPENEYE_Name	pyrrolidin-1-ium
SMILES	C1CC[NH2+]C1
Canonical_SMILES	C1CCC[NH2+]1
InChI	1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1/fC4H10N/h5H/q+1
InChI_3D	1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2)(3,4)/F:m/E:m/rA:15nCCCCN+HHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;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;.1654,1.9134,0;.835,1.9145,0;
Duplicates	DB16858_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16858_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16858_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16858_p7.sdf