CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07859_p0 (7358)

Formula C₂₀H₂₀ClN₃

MW 337.85

InChIKey LZMOSYUFVYJEPY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

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 4.74

logP 4.7284

PSA 40.71

MR 102.2

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.10034

PM7_Total_Energy_ev -3550.47351

PM7_Electronic_Energy_ev -28262.80749

PM7_Dipole_Debye 2.49172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 346.52

PM7_COSMO_Volue_cubic_ang 403.74

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 8.683

PM7_Global_Hardness_ev 4.3415

PM7_Global_Softness_ev 0.23033513762524474

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -1.085375

PM7_Electrophilicity_ev 2.4374755556835197

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

SMILES c1cc(ccc1c2cn[nH]c2)C3(CCNCC3)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)c1c[nH]nc1

InChI 1/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)/f/h23H

InChI_3D 1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,16,17,18,19,9,10,11,12,13,14,15,20,24,23,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/F:1,2,3,4,5,6,7,8,16,17,18,19,10,9,11,12,13,14,15,20,24,23,22,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s9d10s11;s3d4;s5d6;s7d8;;;s16;s17;s13s14s16s17;d9;s10s21;s18s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;/rC:1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;4.054,-3.5822,0;2.8144,-4.6215,0;2.4144,-2.883,0;3.0564,-3.6496,0;1.1236,-1.3417,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.4323,-4.5083,0;3.6627,-5.154,0;0,2.0104,0;-3.0564,-3.6496,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;4.3187,-3.1579,0;2.3507,-4.8084,0;-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;3.6971,-5.6528,0;0,2.5104,0;

Duplicates DB07859_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07859_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07859_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07859_p0.sdf

Formula	C₂₀H₂₀ClN₃
MW	337.85
InChIKey	LZMOSYUFVYJEPY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
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	4.74
logP	4.7284
PSA	40.71
MR	102.2
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.10034
PM7_Total_Energy_ev	-3550.47351
PM7_Electronic_Energy_ev	-28262.80749
PM7_Dipole_Debye	2.49172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	346.52
PM7_COSMO_Volue_cubic_ang	403.74
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	8.683
PM7_Global_Hardness_ev	4.3415
PM7_Global_Softness_ev	0.23033513762524474
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-1.085375
PM7_Electrophilicity_ev	2.4374755556835197
OPENEYE_Name	4-(4-chlorophenyl)-4-[4-(1~{H}-pyrazol-4-yl)phenyl]piperidine
SMILES	c1cc(ccc1c2cn[nH]c2)C3(CCNCC3)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)c1c[nH]nc1
InChI	1/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)/f/h23H
InChI_3D	1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,16,17,18,19,9,10,11,12,13,14,15,20,24,23,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/F:1,2,3,4,5,6,7,8,16,17,18,19,10,9,11,12,13,14,15,20,24,23,22,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:44nCCCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;s1d2;s9d10s11;s3d4;s5d6;s7d8;;;s16;s17;s13s14s16s17;d9;s10s21;s18s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;/rC:1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;4.054,-3.5822,0;2.8144,-4.6215,0;2.4144,-2.883,0;3.0564,-3.6496,0;1.1236,-1.3417,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.4323,-4.5083,0;3.6627,-5.154,0;0,2.0104,0;-3.0564,-3.6496,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;4.3187,-3.1579,0;2.3507,-4.8084,0;-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;3.6971,-5.6528,0;0,2.5104,0;
Duplicates	DB07859_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07859_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07859_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07859_p0.sdf