CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07605_t0 (7077)

Formula C₂₀H₁₇ClN₄O₄S₂

MW 476.95

InChIKey DHDQMXPAANQKDC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.4016

PSA 130.63

MR 131.417

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.23247

PM7_Total_Energy_ev -5229.52473

PM7_Electronic_Energy_ev -43186.91818

PM7_Dipole_Debye 6.37356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -1.697

PM7_COSMO_Area_square_ang 427.79

PM7_COSMO_Volue_cubic_ang 498.49

PM7_Electron_Affinity_ev 1.697

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 7.149

PM7_Global_Hardness_ev 3.5745

PM7_Global_Softness_ev 0.27975940691005735

PM7_Chemical_Potential_ev -5.2715

PM7_Electronigativity_ev 5.2715

PM7_Back_Donation_Energy_ev -0.893625

PM7_Electrophilicity_ev 3.8870768289271225

OPENEYE_Name [4-[(5-chloro-1~{H}-indol-2-yl)sulfonyl]piperazin-1-yl]-(4-oxidothieno[3,2-b]pyridin-4-ium-2-yl)methanone

SMILES c1cc2c(cc(s2)C(=O)N3CCN(CC3)S(=O)(=O)c4cc5cc(ccc5[nH]4)Cl)[n+](c1)[O-]

Canonical_SMILES ON1CCCC2C1C=C(S2)C(=O)N1CCN(CC1)S(=O)(=O)c1cc2c([nH]1)ccc(c2)Cl

InChI 1/C20H17ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h1-5,10-12,22H,6-9H2

InChI_3D 1S/C20H23ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h3-4,10-12,16-17,22,27H,1-2,5-9H2

AuxInfo 1/0/N:1,3,4,2,8,17,18,19,20,5,6,7,9,13,10,11,12,14,15,16,31,21,23,24,22,26,25,27,28,29,30/E:(6,7)(8,9)(28,29)/CRV:25.5,31.6/rA:48nCCCCCCCCCCCCCCCCCCCCNN+NNO-OOOSSClHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;s5s6;s2d9;s7;s3d11;s4d5;d7;d6;s14;;;s17;s18;s10s15;d8s11;s16s17s18;s19s20;s22;d16;;;s12s14;s15s24d27d28;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:0,1.0058,0;8.8755,6.4296,0;.868,1.5138,0;8.8696,7.4353,0;7.1334,7.4354,0;6.381,5.7616,0;2.6938,-.3125,0;;7.1295,6.4354,0;8.0016,5.9319,0;1.736,-.0012,0;1.736,1.0058,0;7.9985,7.9382,0;3.2858,.5023,0;6.7906,4.8415,0;4.2858,.5024,0;4.2833,2.233,0;5.7857,1.3657,0;4.7858,3.1035,0;6.2882,2.2362,0;7.7921,4.9468,0;.868,-.4978,0;4.7857,1.3684,0;5.7907,3.1094,0;.8675,-1.4978,0;4.7859,-.3636,0;7.1568,3.4755,0;5.4246,4.4754,0;2.6938,1.3169,0;6.2907,3.9754,0;7.9971,8.9382,0;-.4337,1.2545,0;9.3085,6.1796,0;.868,2.0138,0;9.3019,7.6866,0;6.7006,7.6856,0;5.8919,5.8655,0;2.8483,-.788,0;-.4327,-.2506,0;3.9009,1.9109,0;3.9,2.554,0;6.2554,1.1943,0;5.698,.8735,0;4.3156,3.2736,0;4.8707,3.5962,0;6.6725,2.5561,0;6.6707,1.9141,0;8.1267,4.5753,0;

Duplicates DB07605_t0;DB07605_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07605_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07605_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07605_t0.sdf

Formula	C₂₀H₁₇ClN₄O₄S₂
MW	476.95
InChIKey	DHDQMXPAANQKDC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.4016
PSA	130.63
MR	131.417
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.23247
PM7_Total_Energy_ev	-5229.52473
PM7_Electronic_Energy_ev	-43186.91818
PM7_Dipole_Debye	6.37356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-1.697
PM7_COSMO_Area_square_ang	427.79
PM7_COSMO_Volue_cubic_ang	498.49
PM7_Electron_Affinity_ev	1.697
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	7.149
PM7_Global_Hardness_ev	3.5745
PM7_Global_Softness_ev	0.27975940691005735
PM7_Chemical_Potential_ev	-5.2715
PM7_Electronigativity_ev	5.2715
PM7_Back_Donation_Energy_ev	-0.893625
PM7_Electrophilicity_ev	3.8870768289271225
OPENEYE_Name	[4-[(5-chloro-1~{H}-indol-2-yl)sulfonyl]piperazin-1-yl]-(4-oxidothieno[3,2-b]pyridin-4-ium-2-yl)methanone
SMILES	c1cc2c(cc(s2)C(=O)N3CCN(CC3)S(=O)(=O)c4cc5cc(ccc5[nH]4)Cl)[n+](c1)[O-]
Canonical_SMILES	ON1CCCC2C1C=C(S2)C(=O)N1CCN(CC1)S(=O)(=O)c1cc2c([nH]1)ccc(c2)Cl
InChI	1/C20H17ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h1-5,10-12,22H,6-9H2
InChI_3D	1S/C20H23ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h3-4,10-12,16-17,22,27H,1-2,5-9H2
AuxInfo	1/0/N:1,3,4,2,8,17,18,19,20,5,6,7,9,13,10,11,12,14,15,16,31,21,23,24,22,26,25,27,28,29,30/E:(6,7)(8,9)(28,29)/CRV:25.5,31.6/rA:48nCCCCCCCCCCCCCCCCCCCCNN+NNO-OOOSSClHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;s5s6;s2d9;s7;s3d11;s4d5;d7;d6;s14;;;s17;s18;s10s15;d8s11;s16s17s18;s19s20;s22;d16;;;s12s14;s15s24d27d28;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:0,1.0058,0;8.8755,6.4296,0;.868,1.5138,0;8.8696,7.4353,0;7.1334,7.4354,0;6.381,5.7616,0;2.6938,-.3125,0;;7.1295,6.4354,0;8.0016,5.9319,0;1.736,-.0012,0;1.736,1.0058,0;7.9985,7.9382,0;3.2858,.5023,0;6.7906,4.8415,0;4.2858,.5024,0;4.2833,2.233,0;5.7857,1.3657,0;4.7858,3.1035,0;6.2882,2.2362,0;7.7921,4.9468,0;.868,-.4978,0;4.7857,1.3684,0;5.7907,3.1094,0;.8675,-1.4978,0;4.7859,-.3636,0;7.1568,3.4755,0;5.4246,4.4754,0;2.6938,1.3169,0;6.2907,3.9754,0;7.9971,8.9382,0;-.4337,1.2545,0;9.3085,6.1796,0;.868,2.0138,0;9.3019,7.6866,0;6.7006,7.6856,0;5.8919,5.8655,0;2.8483,-.788,0;-.4327,-.2506,0;3.9009,1.9109,0;3.9,2.554,0;6.2554,1.1943,0;5.698,.8735,0;4.3156,3.2736,0;4.8707,3.5962,0;6.6725,2.5561,0;6.6707,1.9141,0;8.1267,4.5753,0;
Duplicates	DB07605_t0;DB07605_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07605_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07605_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07605_t0.sdf