CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07859_p7 (7359)

Formula C₂₀H₂₁ClN₃

MW 338.86

InChIKey LZMOSYUFVYJEPY-MVNDEKDVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 4.9426

PSA 45.29

MR 103.163

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 231.05033

PM7_Total_Energy_ev -3557.63688

PM7_Electronic_Energy_ev -28670.30465

PM7_Dipole_Debye 16.93

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.388

PM7_LUMO_Energy_ev -3.607

PM7_COSMO_Area_square_ang 348.24

PM7_COSMO_Volue_cubic_ang 407.2

PM7_Electron_Affinity_ev 3.607

PM7_Ionization_Energy_ev 11.388

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -7.4975

PM7_Electronigativity_ev 7.4975

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 7.224329295720344

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

SMILES c1cc(ccc1c2cn[nH]c2)C3(CC[NH2+]CC3)c4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)C1(CC[NH2+]CC1)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)/p+1/fC20H21ClN3/h22-23H/q+1

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)/p+1

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:45nCCCCCCCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHHHHHH/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;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;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB07859_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07859_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07859_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07859_p7.sdf

Formula	C₂₀H₂₁ClN₃
MW	338.86
InChIKey	LZMOSYUFVYJEPY-MVNDEKDVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	4.9426
PSA	45.29
MR	103.163
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	231.05033
PM7_Total_Energy_ev	-3557.63688
PM7_Electronic_Energy_ev	-28670.30465
PM7_Dipole_Debye	16.93
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.388
PM7_LUMO_Energy_ev	-3.607
PM7_COSMO_Area_square_ang	348.24
PM7_COSMO_Volue_cubic_ang	407.2
PM7_Electron_Affinity_ev	3.607
PM7_Ionization_Energy_ev	11.388
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-7.4975
PM7_Electronigativity_ev	7.4975
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	7.224329295720344
OPENEYE_Name	4-(4-chlorophenyl)-4-[4-(1~{H}-pyrazol-4-yl)phenyl]piperidin-1-ium
SMILES	c1cc(ccc1c2cn[nH]c2)C3(CC[NH2+]CC3)c4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)C1(CC[NH2+]CC1)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)/p+1/fC20H21ClN3/h22-23H/q+1
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)/p+1
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:45nCCCCCCCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHHHHHH/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;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;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB07859_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07859_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07859_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07859_p7.sdf