CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16040_p0 (12755)

Formula C₂₃H₂₆ClN₃O₅S

MW 491.99

InChIKey LYXKFNHUJJDTIA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.8797

PSA 87.77

MR 135.703

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.25704

PM7_Total_Energy_ev -5653.37568

PM7_Electronic_Energy_ev -49778.48001

PM7_Dipole_Debye 3.7501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.029

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 458.39

PM7_COSMO_Volue_cubic_ang 546.61

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 8.029

PM7_Energy_Gap_ev 6.727

PM7_Global_Hardness_ev 3.3635

PM7_Global_Softness_ev 0.2973093503790694

PM7_Chemical_Potential_ev -4.6655

PM7_Electronigativity_ev 4.6655

PM7_Back_Donation_Energy_ev -0.840875

PM7_Electrophilicity_ev 3.23575

OPENEYE_Name 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one

SMILES c1ccc2c(c1)C(=O)N(S2(=O)=O)CCCCN3CCN(CC3)c4cc(cc5c4OCCO5)Cl

Canonical_SMILES Clc1cc2OCCOc2c(c1)N1CCN(CC1)CCCCN1C(=O)c2c(S1(=O)=O)cccc2

InChI 1/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2

InChI_3D 1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2

AuxInfo 1/0/N:1,2,21,20,3,4,23,22,16,17,14,15,18,19,5,6,12,7,8,9,11,10,13,33,26,24,25,27,28,29,30,31,32/E:(9,10)(11,12)(29,30)/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s6;s8d9;d4s7;s5d6;s7;;;s14;s15;;s18;;s20;s20;s21;s8s14s15;s13s22;s16s17s23;d13;;;s9s18;s10s19;s11s25d28d29;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;11.8039,-.3652,0;13.3073,.5028,0;1.736,-.0013,0;11.296,.5027,0;12.8094,1.372,0;11.8037,1.3706,0;1.736,1.0058,0;12.8096,-.3651,0;2.6938,-.3126,0;9.7984,-.3648,0;9.7983,1.37,0;8.7933,-.3649,0;8.7932,1.3699,0;12.8071,3.1097,0;11.8014,3.1083,0;5.2858,.5023,0;6.2858,.5024,0;4.2858,.5023,0;7.2858,.5024,0;10.296,.5026,0;3.2858,.5022,0;8.2858,.5025,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;13.3083,2.2387,0;11.297,2.236,0;2.6938,1.3168,0;13.3108,-1.2304,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;11.5551,-.799,0;13.8073,.5026,0;10.2686,-.5349,0;9.7121,-.8573,0;9.712,1.8625,0;10.2685,1.5401,0;8.8812,-.8571,0;8.3242,-.5377,0;8.3241,1.5427,0;8.881,1.8622,0;12.7201,3.602,0;13.2771,3.2804,0;11.3316,3.2793,0;11.8879,3.6008,0;5.2858,.0023,0;5.2858,1.0023,0;6.2858,1.0024,0;6.2858,.0024,0;4.2858,.0023,0;4.2858,1.0023,0;7.2858,1.0024,0;7.2858,.0024,0;

Duplicates DB16040_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16040_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16040_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16040_p0.sdf

Formula	C₂₃H₂₆ClN₃O₅S
MW	491.99
InChIKey	LYXKFNHUJJDTIA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.8797
PSA	87.77
MR	135.703
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.25704
PM7_Total_Energy_ev	-5653.37568
PM7_Electronic_Energy_ev	-49778.48001
PM7_Dipole_Debye	3.7501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.029
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	458.39
PM7_COSMO_Volue_cubic_ang	546.61
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	8.029
PM7_Energy_Gap_ev	6.727
PM7_Global_Hardness_ev	3.3635
PM7_Global_Softness_ev	0.2973093503790694
PM7_Chemical_Potential_ev	-4.6655
PM7_Electronigativity_ev	4.6655
PM7_Back_Donation_Energy_ev	-0.840875
PM7_Electrophilicity_ev	3.23575
OPENEYE_Name	2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILES	c1ccc2c(c1)C(=O)N(S2(=O)=O)CCCCN3CCN(CC3)c4cc(cc5c4OCCO5)Cl
Canonical_SMILES	Clc1cc2OCCOc2c(c1)N1CCN(CC1)CCCCN1C(=O)c2c(S1(=O)=O)cccc2
InChI	1/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2
InChI_3D	1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2
AuxInfo	1/0/N:1,2,21,20,3,4,23,22,16,17,14,15,18,19,5,6,12,7,8,9,11,10,13,33,26,24,25,27,28,29,30,31,32/E:(9,10)(11,12)(29,30)/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s6;s8d9;d4s7;s5d6;s7;;;s14;s15;;s18;;s20;s20;s21;s8s14s15;s13s22;s16s17s23;d13;;;s9s18;s10s19;s11s25d28d29;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;11.8039,-.3652,0;13.3073,.5028,0;1.736,-.0013,0;11.296,.5027,0;12.8094,1.372,0;11.8037,1.3706,0;1.736,1.0058,0;12.8096,-.3651,0;2.6938,-.3126,0;9.7984,-.3648,0;9.7983,1.37,0;8.7933,-.3649,0;8.7932,1.3699,0;12.8071,3.1097,0;11.8014,3.1083,0;5.2858,.5023,0;6.2858,.5024,0;4.2858,.5023,0;7.2858,.5024,0;10.296,.5026,0;3.2858,.5022,0;8.2858,.5025,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;13.3083,2.2387,0;11.297,2.236,0;2.6938,1.3168,0;13.3108,-1.2304,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;11.5551,-.799,0;13.8073,.5026,0;10.2686,-.5349,0;9.7121,-.8573,0;9.712,1.8625,0;10.2685,1.5401,0;8.8812,-.8571,0;8.3242,-.5377,0;8.3241,1.5427,0;8.881,1.8622,0;12.7201,3.602,0;13.2771,3.2804,0;11.3316,3.2793,0;11.8879,3.6008,0;5.2858,.0023,0;5.2858,1.0023,0;6.2858,1.0024,0;6.2858,.0024,0;4.2858,.0023,0;4.2858,1.0023,0;7.2858,1.0024,0;7.2858,.0024,0;
Duplicates	DB16040_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16040_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16040_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16040_p0.sdf