CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08622_p7 (8238)

Formula C₂₃H₂₈ClFNOS₂

MW 453.05

InChIKey KVDKNVPAAQKHKD-FOXJYZHDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 6.0278

PSA 75.27

MR 128.588

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.68736

PM7_Total_Energy_ev -4764.51638

PM7_Electronic_Energy_ev -40890.7922

PM7_Dipole_Debye 7.92583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.237

PM7_LUMO_Energy_ev -3.489

PM7_COSMO_Area_square_ang 434.88

PM7_COSMO_Volue_cubic_ang 530.6

PM7_Electron_Affinity_ev 3.489

PM7_Ionization_Energy_ev 11.237

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -7.363

PM7_Electronigativity_ev 7.363

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 6.997130743417656

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

SMILES c1cc(ccc1C2(SCCS2)CCC[NH+]3CCC(CC3)(c4ccc(cc4)Cl)O)F

Canonical_SMILES Fc1ccc(cc1)C1(CCC[N@@H+]2CC[C@@](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/p+1/fC23H28ClFNOS2/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+OFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-1.6874,7.6227,0;-.7134,6.1868,0;2.1081,-1.1661,0;.7779,-2.2801,0;-.8555,8.1869,0;.1184,6.7511,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;-1.6121,6.6255,0;.0516,7.754,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.6569,5.3574,0;-4.5186,6.3478,0;;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;.8792,8.3154,0;-3.7552,4.9217,0;-3.5348,6.5284,0;3.0564,-3.6496,0;-2.1377,7.84,0;-.678,5.6881,0;2.2789,-.6962,0;.2853,-2.3657,0;-.8932,8.6855,0;.5678,6.5317,0;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;-4.8266,4.8871,0;-5.1422,5.4775,0;-5.0184,6.3638,0;-4.556,6.8464,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates DB08622_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08622_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08622_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08622_p7.sdf

Formula	C₂₃H₂₈ClFNOS₂
MW	453.05
InChIKey	KVDKNVPAAQKHKD-FOXJYZHDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	6.0278
PSA	75.27
MR	128.588
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.68736
PM7_Total_Energy_ev	-4764.51638
PM7_Electronic_Energy_ev	-40890.7922
PM7_Dipole_Debye	7.92583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.237
PM7_LUMO_Energy_ev	-3.489
PM7_COSMO_Area_square_ang	434.88
PM7_COSMO_Volue_cubic_ang	530.6
PM7_Electron_Affinity_ev	3.489
PM7_Ionization_Energy_ev	11.237
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-7.363
PM7_Electronigativity_ev	7.363
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	6.997130743417656
OPENEYE_Name	4-(4-chlorophenyl)-1-[3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl]piperidin-1-ium-4-ol
SMILES	c1cc(ccc1C2(SCCS2)CCC[NH+]3CCC(CC3)(c4ccc(cc4)Cl)O)F
Canonical_SMILES	Fc1ccc(cc1)C1(CCC[N@@H+]2CC[C@@](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/p+1/fC23H28ClFNOS2/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+OFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-1.6874,7.6227,0;-.7134,6.1868,0;2.1081,-1.1661,0;.7779,-2.2801,0;-.8555,8.1869,0;.1184,6.7511,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;-1.6121,6.6255,0;.0516,7.754,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.6569,5.3574,0;-4.5186,6.3478,0;;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-1.1236,-1.3417,0;.8792,8.3154,0;-3.7552,4.9217,0;-3.5348,6.5284,0;3.0564,-3.6496,0;-2.1377,7.84,0;-.678,5.6881,0;2.2789,-.6962,0;.2853,-2.3657,0;-.8932,8.6855,0;.5678,6.5317,0;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;-4.8266,4.8871,0;-5.1422,5.4775,0;-5.0184,6.3638,0;-4.556,6.8464,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	DB08622_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08622_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08622_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08622_p7.sdf