CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16040_p7 (12756)

Formula C₂₃H₂₇ClN₃O₅S

MW 493

InChIKey LYXKFNHUJJDTIA-WDSLILJNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 4.0939

PSA 88.97

MR 136.665

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.04451

PM7_Total_Energy_ev -5661.12759

PM7_Electronic_Energy_ev -52077.34029

PM7_Dipole_Debye 9.03111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.914

PM7_LUMO_Energy_ev -3.913

PM7_COSMO_Area_square_ang 442.36

PM7_COSMO_Volue_cubic_ang 545.76

PM7_Electron_Affinity_ev 3.913

PM7_Ionization_Energy_ev 10.914

PM7_Energy_Gap_ev 7.001

PM7_Global_Hardness_ev 3.5005

PM7_Global_Softness_ev 0.28567347521782605

PM7_Chemical_Potential_ev -7.4135

PM7_Electronigativity_ev 7.4135

PM7_Back_Donation_Energy_ev -0.875125

PM7_Electrophilicity_ev 7.850304563633767

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

SMILES c1ccc2c(c1)C(=O)N(S2(=O)=O)CCCC[NH+]3CCN(CC3)c4cc(cc5c4OCCO5)Cl

Canonical_SMILES Clc1cc2OCCOc2c(c1)N1CC[NH+](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/p+1/fC23H27ClN3O5S/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:33.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;11.1674,-2.4276,0;12.8765,-2.7324,0;1.736,-.0013,0;11.3381,-1.4367,0;13.0557,-1.7469,0;12.2856,-1.1,0;1.736,1.0058,0;11.9366,-3.0755,0;2.6938,-.3126,0;9.6339,-1.1353,0;10.7515,.1915,0;8.8652,-.4878,0;9.9827,.839,0;14.1734,-.4164,0;13.4034,.2305,0;5.2858,.5023,0;6.2858,.5024,0;4.2858,.5023,0;7.2858,.5024,0;10.5733,-.7925,0;3.2858,.5022,0;9.0358,.5025,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;13.9956,-1.4054,0;12.4556,-.1117,0;2.6938,1.3168,0;11.7625,-4.0603,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;10.6977,-2.5991,0;13.2588,-3.0546,0;9.8839,-1.5684,0;9.2506,-1.4564,0;11.0027,.6238,0;11.2207,.0188,0;8.6152,-.9209,0;8.395,-.3178,0;9.7352,1.2735,0;10.367,1.159,0;14.4241,.0162,0;14.6429,-.5886,0;13.1542,.664,0;13.7868,.5514,0;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;8.9508,.9953,0;

Duplicates DB16040_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16040_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16040_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16040_p7.sdf

Formula	C₂₃H₂₇ClN₃O₅S
MW	493
InChIKey	LYXKFNHUJJDTIA-WDSLILJNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	4.0939
PSA	88.97
MR	136.665
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.04451
PM7_Total_Energy_ev	-5661.12759
PM7_Electronic_Energy_ev	-52077.34029
PM7_Dipole_Debye	9.03111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.914
PM7_LUMO_Energy_ev	-3.913
PM7_COSMO_Area_square_ang	442.36
PM7_COSMO_Volue_cubic_ang	545.76
PM7_Electron_Affinity_ev	3.913
PM7_Ionization_Energy_ev	10.914
PM7_Energy_Gap_ev	7.001
PM7_Global_Hardness_ev	3.5005
PM7_Global_Softness_ev	0.28567347521782605
PM7_Chemical_Potential_ev	-7.4135
PM7_Electronigativity_ev	7.4135
PM7_Back_Donation_Energy_ev	-0.875125
PM7_Electrophilicity_ev	7.850304563633767
OPENEYE_Name	2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-ium-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILES	c1ccc2c(c1)C(=O)N(S2(=O)=O)CCCC[NH+]3CCN(CC3)c4cc(cc5c4OCCO5)Cl
Canonical_SMILES	Clc1cc2OCCOc2c(c1)N1CC[NH+](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/p+1/fC23H27ClN3O5S/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:33.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;11.1674,-2.4276,0;12.8765,-2.7324,0;1.736,-.0013,0;11.3381,-1.4367,0;13.0557,-1.7469,0;12.2856,-1.1,0;1.736,1.0058,0;11.9366,-3.0755,0;2.6938,-.3126,0;9.6339,-1.1353,0;10.7515,.1915,0;8.8652,-.4878,0;9.9827,.839,0;14.1734,-.4164,0;13.4034,.2305,0;5.2858,.5023,0;6.2858,.5024,0;4.2858,.5023,0;7.2858,.5024,0;10.5733,-.7925,0;3.2858,.5022,0;9.0358,.5025,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;13.9956,-1.4054,0;12.4556,-.1117,0;2.6938,1.3168,0;11.7625,-4.0603,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;10.6977,-2.5991,0;13.2588,-3.0546,0;9.8839,-1.5684,0;9.2506,-1.4564,0;11.0027,.6238,0;11.2207,.0188,0;8.6152,-.9209,0;8.395,-.3178,0;9.7352,1.2735,0;10.367,1.159,0;14.4241,.0162,0;14.6429,-.5886,0;13.1542,.664,0;13.7868,.5514,0;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;8.9508,.9953,0;
Duplicates	DB16040_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16040_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16040_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16040_p7.sdf