CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00184_p7 (109)

Formula C₁₀H₁₅N₂

MW 163.24

InChIKey SNICXCGAKADSCV-GKLILVJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.0004

PSA 17.33

MR 54.0907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.49373

PM7_Total_Energy_ev -1796.32264

PM7_Electronic_Energy_ev -11050.64836

PM7_Dipole_Debye 8.01285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.787

PM7_LUMO_Energy_ev -4.295

PM7_COSMO_Area_square_ang 205.39

PM7_COSMO_Volue_cubic_ang 219.25

PM7_Electron_Affinity_ev 4.295

PM7_Ionization_Energy_ev 13.787

PM7_Energy_Gap_ev 9.492

PM7_Global_Hardness_ev 4.746

PM7_Global_Softness_ev 0.21070375052675938

PM7_Chemical_Potential_ev -9.041

PM7_Electronigativity_ev 9.041

PM7_Back_Donation_Energy_ev -1.1865

PM7_Electrophilicity_ev 8.611428676780447

OPENEYE_Name 3-[(1~{R},2~{S})-1-methylpyrrolidin-1-ium-2-yl]pyridine

SMILES c1cc(cnc1)C2CCC[NH+]2C

Canonical_SMILES C[N@@H+]1CCC[C@H]1c1cccnc1

InChI 1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/fC10H15N2/h12H/q+1

InChI_3D 1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:10,1,6,2,7,3,8,4,5,9,11,12/F:m/rA:27cCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;s6;s5s7;;d3s4;s8s9s10;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.1382,.806,0;2.1421,.9104,0;3.3438,-.1726,0;1.7328,-.0038,0;3.5114,-2.0893,0;0,2.0104,0;2.4793,-.676,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.1385,1.306,0;3.6355,.8575,0;1.6668,1.0655,0;2.2463,1.3994,0;3.8194,-.0182,0;3.5479,-.629,0;1.4386,-.408,0;3.1076,-2.3842,0;3.9152,-1.7944,0;3.8063,-2.4931,0;2.1081,-1.011,0;

Duplicates DB00184_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00184_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00184_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00184_p7.sdf

Formula	C₁₀H₁₅N₂
MW	163.24
InChIKey	SNICXCGAKADSCV-GKLILVJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.0004
PSA	17.33
MR	54.0907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.49373
PM7_Total_Energy_ev	-1796.32264
PM7_Electronic_Energy_ev	-11050.64836
PM7_Dipole_Debye	8.01285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.787
PM7_LUMO_Energy_ev	-4.295
PM7_COSMO_Area_square_ang	205.39
PM7_COSMO_Volue_cubic_ang	219.25
PM7_Electron_Affinity_ev	4.295
PM7_Ionization_Energy_ev	13.787
PM7_Energy_Gap_ev	9.492
PM7_Global_Hardness_ev	4.746
PM7_Global_Softness_ev	0.21070375052675938
PM7_Chemical_Potential_ev	-9.041
PM7_Electronigativity_ev	9.041
PM7_Back_Donation_Energy_ev	-1.1865
PM7_Electrophilicity_ev	8.611428676780447
OPENEYE_Name	3-[(1~{R},2~{S})-1-methylpyrrolidin-1-ium-2-yl]pyridine
SMILES	c1cc(cnc1)C2CCC[NH+]2C
Canonical_SMILES	C[N@@H+]1CCC[C@H]1c1cccnc1
InChI	1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/fC10H15N2/h12H/q+1
InChI_3D	1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:10,1,6,2,7,3,8,4,5,9,11,12/F:m/rA:27cCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;s6;s5s7;;d3s4;s8s9s10;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.1382,.806,0;2.1421,.9104,0;3.3438,-.1726,0;1.7328,-.0038,0;3.5114,-2.0893,0;0,2.0104,0;2.4793,-.676,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.1385,1.306,0;3.6355,.8575,0;1.6668,1.0655,0;2.2463,1.3994,0;3.8194,-.0182,0;3.5479,-.629,0;1.4386,-.408,0;3.1076,-2.3842,0;3.9152,-1.7944,0;3.8063,-2.4931,0;2.1081,-1.011,0;
Duplicates	DB00184_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00184_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00184_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00184_p7.sdf