CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08622_p0 (8237)

Formula C₂₃H₂₇ClFNOS₂

MW 452.05

InChIKey KVDKNVPAAQKHKD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 5.8136

PSA 74.07

MR 127.626

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.86939

PM7_Total_Energy_ev -4757.10618

PM7_Electronic_Energy_ev -40761.67072

PM7_Dipole_Debye 3.41312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 431.04

PM7_COSMO_Volue_cubic_ang 530.34

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 2.6062890062409987

OPENEYE_Name 4-(4-chlorophenyl)-1-[3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl]piperidin-4-ol

SMILES c1cc(ccc1C2(SCCS2)CCCN3CCC(CC3)(c4ccc(cc4)Cl)O)F

Canonical_SMILES Fc1ccc(cc1)C1(CCCN2CCC(CC2)(O)c2ccc(cc2)Cl)SCCS1

InChI 1/C23H27ClFNOS2/c24-20-6-2-18(3-7-20)22(27)11-14-26(15-12-22)13-1-10-23(28-16-17-29-23)19-4-8-21(25)9-5-19/h2-9,27H,1,10-17H2

InChI_3D 1S/C23H27ClFNOS2/c24-20-6-2-18(3-7-20)22(27)11-14-26(15-12-22)13-1-10-23(28-16-17-29-23)19-4-8-21(25)9-5-19/h2-9,27H,1,10-17H2

AuxInfo 1/0/N:22,3,4,1,2,7,8,5,6,21,13,14,23,15,16,17,18,9,10,12,11,19,20,29,26,24,25,27,28/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(28,29)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNOFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;;s13;s14;;s17;s9s13s14;s10;s20;s21;s22;s15s16s23;s19;s11;s17s20;s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;s23;s23;s25;/rC:2.3255,6.6397,0;2.1452,4.9141,0;2.1081,-1.1661,0;.7779,-2.2801,0;3.3252,6.5353,0;3.145,4.8097,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;1.7405,5.8286,0;3.74,5.6197,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.405,6.8205,0;-.6612,7.4889,0;;0,6.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-1.1236,-1.3417,0;4.7346,5.5158,0;-.9962,5.9063,0;.2076,6.9932,0;3.0564,-3.6496,0;2.1211,7.0961,0;1.851,4.5098,0;2.2789,-.6962,0;.2853,-2.3657,0;3.6177,6.9408,0;3.3473,4.3524,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;-1.8378,6.5702,0;-1.6989,7.225,0;-1.0331,7.8231,0;-.3685,7.8943,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;

Duplicates DB08622_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08622_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08622_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08622_p0.sdf

Formula	C₂₃H₂₇ClFNOS₂
MW	452.05
InChIKey	KVDKNVPAAQKHKD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	5.8136
PSA	74.07
MR	127.626
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.86939
PM7_Total_Energy_ev	-4757.10618
PM7_Electronic_Energy_ev	-40761.67072
PM7_Dipole_Debye	3.41312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	431.04
PM7_COSMO_Volue_cubic_ang	530.34
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	2.6062890062409987
OPENEYE_Name	4-(4-chlorophenyl)-1-[3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl]piperidin-4-ol
SMILES	c1cc(ccc1C2(SCCS2)CCCN3CCC(CC3)(c4ccc(cc4)Cl)O)F
Canonical_SMILES	Fc1ccc(cc1)C1(CCCN2CCC(CC2)(O)c2ccc(cc2)Cl)SCCS1
InChI	1/C23H27ClFNOS2/c24-20-6-2-18(3-7-20)22(27)11-14-26(15-12-22)13-1-10-23(28-16-17-29-23)19-4-8-21(25)9-5-19/h2-9,27H,1,10-17H2
InChI_3D	1S/C23H27ClFNOS2/c24-20-6-2-18(3-7-20)22(27)11-14-26(15-12-22)13-1-10-23(28-16-17-29-23)19-4-8-21(25)9-5-19/h2-9,27H,1,10-17H2
AuxInfo	1/0/N:22,3,4,1,2,7,8,5,6,21,13,14,23,15,16,17,18,9,10,12,11,19,20,29,26,24,25,27,28/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(28,29)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNOFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;;s13;s14;;s17;s9s13s14;s10;s20;s21;s22;s15s16s23;s19;s11;s17s20;s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s22;s22;s23;s23;s25;/rC:2.3255,6.6397,0;2.1452,4.9141,0;2.1081,-1.1661,0;.7779,-2.2801,0;3.3252,6.5353,0;3.145,4.8097,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;1.7405,5.8286,0;3.74,5.6197,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.405,6.8205,0;-.6612,7.4889,0;;0,6.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-1.1236,-1.3417,0;4.7346,5.5158,0;-.9962,5.9063,0;.2076,6.9932,0;3.0564,-3.6496,0;2.1211,7.0961,0;1.851,4.5098,0;2.2789,-.6962,0;.2853,-2.3657,0;3.6177,6.9408,0;3.3473,4.3524,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;-1.8378,6.5702,0;-1.6989,7.225,0;-1.0331,7.8231,0;-.3685,7.8943,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;
Duplicates	DB08622_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08622_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08622_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08622_p0.sdf