CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04504_p7 (4812)

Formula C₅H₁₁N₂

MW 99.16

InChIKey SEECZTVWJNGUEJ-VCJDJLFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP -1.1029

PSA 40

MR 35.0111

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.50841

PM7_Total_Energy_ev -1128.05131

PM7_Electronic_Energy_ev -5410.76752

PM7_Dipole_Debye 9.9555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.916

PM7_LUMO_Energy_ev -4.168

PM7_COSMO_Area_square_ang 141.24

PM7_COSMO_Volue_cubic_ang 135.62

PM7_Electron_Affinity_ev 4.168

PM7_Ionization_Energy_ev 13.916

PM7_Energy_Gap_ev 9.748

PM7_Global_Hardness_ev 4.874

PM7_Global_Softness_ev 0.2051702913418137

PM7_Chemical_Potential_ev -9.042

PM7_Electronigativity_ev 9.042

PM7_Back_Donation_Energy_ev -1.2185

PM7_Electrophilicity_ev 8.387132129667624

OPENEYE_Name [(3~{R})-2,3,4,5-tetrahydropyridin-3-yl]ammonium

SMILES C1=NCC(CC1)[NH3+]

Canonical_SMILES [NH3+][C@@H]1CCC=NC1

InChI 1/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/p+1/fC5H11N2/h6H/q+1

InChI_3D 1S/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/p+1/t5-/m1/s1

AuxInfo 1/1/N:2,3,1,4,5,7,6/F:m/rA:18cCCCCCNN+HHHHHHHHHHH/rB:s1;s2;;s3s4;d1s4;s5;s1;s2;s2;s3;s3;s4;s4;s5;s7;s7;s7;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5912,.7997,0;-1.3012,1.7514,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;

Duplicates DB04504_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04504_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04504_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04504_p7.sdf

Formula	C₅H₁₁N₂
MW	99.16
InChIKey	SEECZTVWJNGUEJ-VCJDJLFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	-1.1029
PSA	40
MR	35.0111
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.50841
PM7_Total_Energy_ev	-1128.05131
PM7_Electronic_Energy_ev	-5410.76752
PM7_Dipole_Debye	9.9555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.916
PM7_LUMO_Energy_ev	-4.168
PM7_COSMO_Area_square_ang	141.24
PM7_COSMO_Volue_cubic_ang	135.62
PM7_Electron_Affinity_ev	4.168
PM7_Ionization_Energy_ev	13.916
PM7_Energy_Gap_ev	9.748
PM7_Global_Hardness_ev	4.874
PM7_Global_Softness_ev	0.2051702913418137
PM7_Chemical_Potential_ev	-9.042
PM7_Electronigativity_ev	9.042
PM7_Back_Donation_Energy_ev	-1.2185
PM7_Electrophilicity_ev	8.387132129667624
OPENEYE_Name	[(3~{R})-2,3,4,5-tetrahydropyridin-3-yl]ammonium
SMILES	C1=NCC(CC1)[NH3+]
Canonical_SMILES	[NH3+][C@@H]1CCC=NC1
InChI	1/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/p+1/fC5H11N2/h6H/q+1
InChI_3D	1S/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/p+1/t5-/m1/s1
AuxInfo	1/1/N:2,3,1,4,5,7,6/F:m/rA:18cCCCCCNN+HHHHHHHHHHH/rB:s1;s2;;s3s4;d1s4;s5;s1;s2;s2;s3;s3;s4;s4;s5;s7;s7;s7;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5912,.7997,0;-1.3012,1.7514,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;
Duplicates	DB04504_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04504_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04504_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04504_p7.sdf