CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17117_p7 (13353)

Formula C₂₀H₂₄ClN₄O₄S

MW 451.95

InChIKey MVSQDUZRRVBYLA-XQSYVJBFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.6974

PSA 111.89

MR 124.243

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.67572

PM7_Total_Energy_ev -5142.27738

PM7_Electronic_Energy_ev -42259.82118

PM7_Dipole_Debye 20.45134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.762

PM7_LUMO_Energy_ev -4.054

PM7_COSMO_Area_square_ang 442.21

PM7_COSMO_Volue_cubic_ang 511.41

PM7_Electron_Affinity_ev 4.054

PM7_Ionization_Energy_ev 10.762

PM7_Energy_Gap_ev 6.708

PM7_Global_Hardness_ev 3.354

PM7_Global_Softness_ev 0.2981514609421586

PM7_Chemical_Potential_ev -7.408

PM7_Electronigativity_ev 7.408

PM7_Back_Donation_Energy_ev -0.8385

PM7_Electrophilicity_ev 8.181047107930828

OPENEYE_Name ~{N}-[(~{E})-1-(5-chloro-2-hydroxy-phenyl)ethylideneamino]-3-(4-methylpiperazin-4-ium-1-yl)sulfonyl-benzamide

SMILES c1cc(cc(c1)S(=O)(=O)N2CC[NH+](CC2)C)C(=O)NN=C(c3cc(ccc3O)Cl)C

Canonical_SMILES C[N@@H+]1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)N/N=C(/c1cc(Cl)ccc1O)C

InChI 1/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)/p+1/fC20H24ClN4O4S/h23-24H/q+1

InChI_3D 1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)/p+1/b22-14+

AuxInfo 1/1/N:19,20,1,2,4,5,3,15,16,17,18,6,7,13,8,12,11,9,10,14,30,21,24,22,23,28,25,26,27,29/E:(8,9)(10,11)(28,29)/F:m/E:m/CRV:30.6/rA:54nCCCCCCCCCCCCCCCCCCCCNN+NNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s7;s3d9;d4s6;s5d7;s9;s8;;;s15;s16;s13;;w13;s15s16s20;s17s18;s14s21;d14;;;s10;s11s23d26d27;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s24;s28;s22;/rC:-.0001,-5.0156,0;.8674,-5.5131,0;7.7993,-5.5219,0;-.0001,-4.0104,0;7.7993,-6.5271,0;1.7349,-4.0104,0;6.0643,-6.5271,0;1.7349,-5.0156,0;6.0643,-5.5219,0;6.9318,-5.0244,0;.8674,-3.5027,0;6.9318,-7.0348,0;5.199,-5.0206,0;2.6002,-5.5169,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;5.2004,-4.0206,0;.2231,1.2723,0;4.3322,-5.5194,0;.8674,.5075,0;.8674,-1.5027,0;3.4669,-5.0181,0;2.5987,-6.5169,0;-.1326,-2.5027,0;1.8674,-2.5027,0;6.9318,-4.0244,0;.8674,-2.5027,0;6.9318,-8.0348,0;-.4327,-5.2662,0;.8674,-6.0131,0;8.2319,-5.2713,0;-.4338,-3.7617,0;8.233,-6.7758,0;2.1686,-3.7617,0;5.6305,-6.7758,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;5.7004,-4.0214,0;4.7004,-4.0199,0;5.2012,-3.5206,0;.6055,1.5944,0;-.1593,.9502,0;-.099,1.6547,0;3.4677,-4.5181,0;7.3648,-3.7744,0;1.1895,.8899,0;

Duplicates DB17117_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17117_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17117_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17117_p7.sdf

Formula	C₂₀H₂₄ClN₄O₄S
MW	451.95
InChIKey	MVSQDUZRRVBYLA-XQSYVJBFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.6974
PSA	111.89
MR	124.243
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.67572
PM7_Total_Energy_ev	-5142.27738
PM7_Electronic_Energy_ev	-42259.82118
PM7_Dipole_Debye	20.45134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.762
PM7_LUMO_Energy_ev	-4.054
PM7_COSMO_Area_square_ang	442.21
PM7_COSMO_Volue_cubic_ang	511.41
PM7_Electron_Affinity_ev	4.054
PM7_Ionization_Energy_ev	10.762
PM7_Energy_Gap_ev	6.708
PM7_Global_Hardness_ev	3.354
PM7_Global_Softness_ev	0.2981514609421586
PM7_Chemical_Potential_ev	-7.408
PM7_Electronigativity_ev	7.408
PM7_Back_Donation_Energy_ev	-0.8385
PM7_Electrophilicity_ev	8.181047107930828
OPENEYE_Name	~{N}-[(~{E})-1-(5-chloro-2-hydroxy-phenyl)ethylideneamino]-3-(4-methylpiperazin-4-ium-1-yl)sulfonyl-benzamide
SMILES	c1cc(cc(c1)S(=O)(=O)N2CC[NH+](CC2)C)C(=O)NN=C(c3cc(ccc3O)Cl)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)N/N=C(/c1cc(Cl)ccc1O)C
InChI	1/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)/p+1/fC20H24ClN4O4S/h23-24H/q+1
InChI_3D	1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)/p+1/b22-14+
AuxInfo	1/1/N:19,20,1,2,4,5,3,15,16,17,18,6,7,13,8,12,11,9,10,14,30,21,24,22,23,28,25,26,27,29/E:(8,9)(10,11)(28,29)/F:m/E:m/CRV:30.6/rA:54nCCCCCCCCCCCCCCCCCCCCNN+NNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s7;s3d9;d4s6;s5d7;s9;s8;;;s15;s16;s13;;w13;s15s16s20;s17s18;s14s21;d14;;;s10;s11s23d26d27;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s24;s28;s22;/rC:-.0001,-5.0156,0;.8674,-5.5131,0;7.7993,-5.5219,0;-.0001,-4.0104,0;7.7993,-6.5271,0;1.7349,-4.0104,0;6.0643,-6.5271,0;1.7349,-5.0156,0;6.0643,-5.5219,0;6.9318,-5.0244,0;.8674,-3.5027,0;6.9318,-7.0348,0;5.199,-5.0206,0;2.6002,-5.5169,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;5.2004,-4.0206,0;.2231,1.2723,0;4.3322,-5.5194,0;.8674,.5075,0;.8674,-1.5027,0;3.4669,-5.0181,0;2.5987,-6.5169,0;-.1326,-2.5027,0;1.8674,-2.5027,0;6.9318,-4.0244,0;.8674,-2.5027,0;6.9318,-8.0348,0;-.4327,-5.2662,0;.8674,-6.0131,0;8.2319,-5.2713,0;-.4338,-3.7617,0;8.233,-6.7758,0;2.1686,-3.7617,0;5.6305,-6.7758,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;5.7004,-4.0214,0;4.7004,-4.0199,0;5.2012,-3.5206,0;.6055,1.5944,0;-.1593,.9502,0;-.099,1.6547,0;3.4677,-4.5181,0;7.3648,-3.7744,0;1.1895,.8899,0;
Duplicates	DB17117_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17117_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17117_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17117_p7.sdf