CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08061_p0_t0 (7593)

Formula C₁₄H₁₆ClN₃

MW 261.75

InChIKey GELALLNTKKLQLM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.5259

PSA 40.71

MR 77.8304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.93416

PM7_Total_Energy_ev -2760.35749

PM7_Electronic_Energy_ev -18366.85023

PM7_Dipole_Debye 3.47939

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 287.05

PM7_COSMO_Volue_cubic_ang 310.48

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.67

PM7_Global_Hardness_ev 4.335

PM7_Global_Softness_ev 0.2306805074971165

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.08375

PM7_Electrophilicity_ev 2.64748339100346

OPENEYE_Name 4-[3-(4-chlorophenyl)-1~{H}-pyrazol-5-yl]piperidine

SMILES c1cc(ccc1c2cc([nH]n2)C3CCNCC3)Cl

Canonical_SMILES Clc1ccc(cc1)c1n[nH]c(c1)C1CCNCC1

InChI 1/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)/f/h18H

InChI_3D 1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,10,11,12,13,5,6,14,7,8,9,18,17,15,16/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5s6;d5;;;s10;s11;s9s10s11;d8;s9s15;s12s13;s7;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;/rC:4.1576,-1.719,0;3.7389,-3.4028,0;5.1331,-1.9616,0;4.7144,-3.6453,0;2.1226,-1.2716,0;3.4654,-2.4409,0;5.4164,-2.926,0;2.495,-2.1996,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.731,-2.8454,0;.8792,-2.313,0;0,2.0104,0;6.3869,-3.1672,0;4.0187,-1.2387,0;3.3913,-3.7622,0;5.4791,-1.6007,0;4.8511,-4.1263,0;2.388,-.8478,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.4154,-2.4997,0;0,2.5104,0;

Duplicates DB08061_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08061_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08061_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08061_p0_t0.sdf

Formula	C₁₄H₁₆ClN₃
MW	261.75
InChIKey	GELALLNTKKLQLM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.5259
PSA	40.71
MR	77.8304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.93416
PM7_Total_Energy_ev	-2760.35749
PM7_Electronic_Energy_ev	-18366.85023
PM7_Dipole_Debye	3.47939
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	287.05
PM7_COSMO_Volue_cubic_ang	310.48
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.67
PM7_Global_Hardness_ev	4.335
PM7_Global_Softness_ev	0.2306805074971165
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.08375
PM7_Electrophilicity_ev	2.64748339100346
OPENEYE_Name	4-[3-(4-chlorophenyl)-1~{H}-pyrazol-5-yl]piperidine
SMILES	c1cc(ccc1c2cc([nH]n2)C3CCNCC3)Cl
Canonical_SMILES	Clc1ccc(cc1)c1n[nH]c(c1)C1CCNCC1
InChI	1/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)/f/h18H
InChI_3D	1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,10,11,12,13,5,6,14,7,8,9,18,17,15,16/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5s6;d5;;;s10;s11;s9s10s11;d8;s9s15;s12s13;s7;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;/rC:4.1576,-1.719,0;3.7389,-3.4028,0;5.1331,-1.9616,0;4.7144,-3.6453,0;2.1226,-1.2716,0;3.4654,-2.4409,0;5.4164,-2.926,0;2.495,-2.1996,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.731,-2.8454,0;.8792,-2.313,0;0,2.0104,0;6.3869,-3.1672,0;4.0187,-1.2387,0;3.3913,-3.7622,0;5.4791,-1.6007,0;4.8511,-4.1263,0;2.388,-.8478,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.4154,-2.4997,0;0,2.5104,0;
Duplicates	DB08061_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08061_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08061_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08061_p0_t0.sdf