CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06258_s0_p0 (5757)

Formula C₁₄H₂₀ClN₃O₂

MW 297.78

InChIKey NMOVJBAGBXIKCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 1.7833

PSA 57.95

MR 83.0838

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.47316

PM7_Total_Energy_ev -3403.6124

PM7_Electronic_Energy_ev -23801.90587

PM7_Dipole_Debye 5.07364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 320.42

PM7_COSMO_Volue_cubic_ang 361.65

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.869

PM7_Electronigativity_ev 4.869

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 2.9604346903096905

OPENEYE_Name (3~{Z})-~{N}-[(2~{S})-2-hydroxy-3-(1-piperidyl)propoxy]pyridine-3-carboximidoyl chloride

SMILES c1cc(cnc1)C(=NOCC(CN2CCCCC2)O)Cl

Canonical_SMILES O[C@@H](CN1CCCCC1)CO/N=C(/c1cccnc1)Cl

InChI 1/C14H20ClN3O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2

InChI_3D 1S/C14H20ClN3O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2/b17-14-/t13-/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,3,10,11,4,12,13,5,14,6,20,15,16,17,18,19/E:(2,3)(7,8)/rA:40cCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;;;s12s13;d3s4;w6;s10s11s12;s14;s13s16;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;8.6744,2.9914,0;8.6758,1.9913,0;7.8105,3.4952,0;7.8046,1.49,0;6.9392,2.9938,0;6.0651,1.49,0;4.3316,.4925,0;5.1983,.9912,0;0,2.0104,0;2.5995,.495,0;6.9318,1.9887,0;5.6971,.1245,0;3.4648,-.0063,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.8465,3.4608,0;9.1667,2.9043,0;9.1682,2.0784,0;8.8466,1.5214,0;7.49,3.879,0;8.1332,3.8771,0;8.1261,1.1072,0;7.4841,1.1062,0;6.4464,2.9097,0;6.7698,3.4643,0;5.8157,1.9233,0;6.3145,1.0566,0;4.581,.0591,0;4.0822,.9259,0;4.949,1.4246,0;6.1971,.1237,0;

Duplicates DB06258_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06258_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06258_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06258_s0_p0.sdf

Formula	C₁₄H₂₀ClN₃O₂
MW	297.78
InChIKey	NMOVJBAGBXIKCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	1.7833
PSA	57.95
MR	83.0838
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.47316
PM7_Total_Energy_ev	-3403.6124
PM7_Electronic_Energy_ev	-23801.90587
PM7_Dipole_Debye	5.07364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	320.42
PM7_COSMO_Volue_cubic_ang	361.65
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.869
PM7_Electronigativity_ev	4.869
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	2.9604346903096905
OPENEYE_Name	(3~{Z})-~{N}-[(2~{S})-2-hydroxy-3-(1-piperidyl)propoxy]pyridine-3-carboximidoyl chloride
SMILES	c1cc(cnc1)C(=NOCC(CN2CCCCC2)O)Cl
Canonical_SMILES	O[C@@H](CN1CCCCC1)CO/N=C(/c1cccnc1)Cl
InChI	1/C14H20ClN3O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2
InChI_3D	1S/C14H20ClN3O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2/b17-14-/t13-/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,3,10,11,4,12,13,5,14,6,20,15,16,17,18,19/E:(2,3)(7,8)/rA:40cCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;s7;s8;s9;;;s12s13;d3s4;w6;s10s11s12;s14;s13s16;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;8.6744,2.9914,0;8.6758,1.9913,0;7.8105,3.4952,0;7.8046,1.49,0;6.9392,2.9938,0;6.0651,1.49,0;4.3316,.4925,0;5.1983,.9912,0;0,2.0104,0;2.5995,.495,0;6.9318,1.9887,0;5.6971,.1245,0;3.4648,-.0063,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.8465,3.4608,0;9.1667,2.9043,0;9.1682,2.0784,0;8.8466,1.5214,0;7.49,3.879,0;8.1332,3.8771,0;8.1261,1.1072,0;7.4841,1.1062,0;6.4464,2.9097,0;6.7698,3.4643,0;5.8157,1.9233,0;6.3145,1.0566,0;4.581,.0591,0;4.0822,.9259,0;4.949,1.4246,0;6.1971,.1237,0;
Duplicates	DB06258_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06258_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06258_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06258_s0_p0.sdf