CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00562_t1 (606)

Formula C₁₅H₁₄ClN₃O₄S₃

MW 431.93

InChIKey NDTSRXAMMQDVSW-VRGMUVNCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 4.869

PSA 160.75

MR 109.563

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.69189

PM7_Total_Energy_ev -4567.48697

PM7_Electronic_Energy_ev -32941.15247

PM7_Dipole_Debye 10.6601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev -1.473

PM7_COSMO_Area_square_ang 386.15

PM7_COSMO_Volue_cubic_ang 433.56

PM7_Electron_Affinity_ev 1.473

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -5.5485

PM7_Electronigativity_ev 5.5485

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 3.776941755612808

OPENEYE_Name 3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazine-7-sulfonamide

SMILES c1ccc(cc1)CSCC2=NS(=O)(=O)c3cc(c(cc3N2)Cl)S(=O)(=O)N

Canonical_SMILES Clc1cc2NC(=NS(=O)(=O)c2cc1S(=O)(=O)N)CSCc1ccccc1

InChI 1/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)/f/h18H,17H2

InChI_3D 1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,14,15,8,12,9,11,10,13,26,18,16,17,21,22,19,20,23,25,24/E:(2,3)(4,5)(20,21)(22,23)/F:m/E:m/CRV:25.6,26.6/rA:40nCCCCCCCCCCCCCCCNNNOOOOSSSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s7;s6d11;;s8;s13;s9s13;d13;;;;;;s14s15;s10s17d19d20;s11s18d21d22;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s18;s18;/rC:8.6732,-3.0227,0;7.8073,-3.5229,0;8.6788,-2.0227,0;6.9381,-3.018,0;7.8096,-1.5178,0;.868,-.4978,0;.868,1.5138,0;6.9348,-2.0129,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;3.4761,-.0036,0;6.0702,-1.5105,0;4.3408,-.5059,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.735,2.0005,0;1.9614,2.2761,0;3.2488,2.2763,0;-1.3649,.6356,0;-.3701,2.3706,0;5.2055,-1.0082,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;9.1055,-3.2739,0;7.8067,-4.0229,0;9.1128,-1.7745,0;6.5051,-3.2681,0;7.8124,-1.0178,0;.8677,-.9978,0;.8678,2.0138,0;5.819,-1.9429,0;6.3213,-1.0782,0;4.5919,-.0736,0;4.0896,-.9383,0;2.6012,-1.0032,0;-2.1673,1.7492,0;-1.7365,2.5005,0;

Duplicates DB00562_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00562_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00562_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00562_t1.sdf

Formula	C₁₅H₁₄ClN₃O₄S₃
MW	431.93
InChIKey	NDTSRXAMMQDVSW-VRGMUVNCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	4.869
PSA	160.75
MR	109.563
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.69189
PM7_Total_Energy_ev	-4567.48697
PM7_Electronic_Energy_ev	-32941.15247
PM7_Dipole_Debye	10.6601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	-1.473
PM7_COSMO_Area_square_ang	386.15
PM7_COSMO_Volue_cubic_ang	433.56
PM7_Electron_Affinity_ev	1.473
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-5.5485
PM7_Electronigativity_ev	5.5485
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	3.776941755612808
OPENEYE_Name	3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
SMILES	c1ccc(cc1)CSCC2=NS(=O)(=O)c3cc(c(cc3N2)Cl)S(=O)(=O)N
Canonical_SMILES	Clc1cc2NC(=NS(=O)(=O)c2cc1S(=O)(=O)N)CSCc1ccccc1
InChI	1/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)/f/h18H,17H2
InChI_3D	1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,14,15,8,12,9,11,10,13,26,18,16,17,21,22,19,20,23,25,24/E:(2,3)(4,5)(20,21)(22,23)/F:m/E:m/CRV:25.6,26.6/rA:40nCCCCCCCCCCCCCCCNNNOOOOSSSClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s7;s6d11;;s8;s13;s9s13;d13;;;;;;s14s15;s10s17d19d20;s11s18d21d22;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s18;s18;/rC:8.6732,-3.0227,0;7.8073,-3.5229,0;8.6788,-2.0227,0;6.9381,-3.018,0;7.8096,-1.5178,0;.868,-.4978,0;.868,1.5138,0;6.9348,-2.0129,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;3.4761,-.0036,0;6.0702,-1.5105,0;4.3408,-.5059,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.735,2.0005,0;1.9614,2.2761,0;3.2488,2.2763,0;-1.3649,.6356,0;-.3701,2.3706,0;5.2055,-1.0082,0;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;9.1055,-3.2739,0;7.8067,-4.0229,0;9.1128,-1.7745,0;6.5051,-3.2681,0;7.8124,-1.0178,0;.8677,-.9978,0;.8678,2.0138,0;5.819,-1.9429,0;6.3213,-1.0782,0;4.5919,-.0736,0;4.0896,-.9383,0;2.6012,-1.0032,0;-2.1673,1.7492,0;-1.7365,2.5005,0;
Duplicates	DB00562_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00562_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00562_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00562_t1.sdf