CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13532_s0 (11290)

Formula C₁₃H₁₈ClN₃O₄S₂

MW 379.88

InChIKey BKYKPTRYDKTTJY-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 4.9263

PSA 135.12

MR 94.3048

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.87147

PM7_Total_Energy_ev -4200.30432

PM7_Electronic_Energy_ev -30950.12645

PM7_Dipole_Debye 8.57418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 341.86

PM7_COSMO_Volue_cubic_ang 390.57

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -5.4185

PM7_Electronigativity_ev 5.4185

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 3.3907081937868115

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

SMILES c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)CC3CCCC3

Canonical_SMILES Clc1cc2N[C@H](CC3CCCC3)NS(=O)(=O)c2cc1S(=O)(=O)N

InChI 1/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)/f/h15H2

InChI_3D 1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)/t13-/m0/s1

AuxInfo 1/1/N:7,8,9,10,13,1,2,11,6,3,5,4,12,23,16,14,15,19,20,17,18,22,21/E:(1,2)(3,4)(18,19)(20,21)/F:m/E:m/CRV:22.6,23.6/rA:41cCCCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s7;s7;s8;s9s10;;s11s12;s3s12;s12;;;;;;s4s15d17d18;s5s16d19d20;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s16;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;7.9611,-.6451,0;8.4951,.2022,0;6.9898,-.4013,0;7.851,.9729,0;6.9243,.5965,0;3.4761,-.0036,0;5.2002,.2965,0;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;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;8.4098,-.8657,0;7.7889,-1.1146,0;8.8434,.561,0;8.8881,-.1069,0;6.919,-.8963,0;6.4902,-.3822,0;7.616,1.4143,0;8.2657,1.2523,0;6.7865,1.0772,0;3.6456,-.474,0;5.2859,-.1961,0;5.1144,.7891,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.1673,1.7492,0;-1.7365,2.5005,0;

Duplicates DB13532_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13532_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13532_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13532_s0.sdf

Formula	C₁₃H₁₈ClN₃O₄S₂
MW	379.88
InChIKey	BKYKPTRYDKTTJY-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	4.9263
PSA	135.12
MR	94.3048
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.87147
PM7_Total_Energy_ev	-4200.30432
PM7_Electronic_Energy_ev	-30950.12645
PM7_Dipole_Debye	8.57418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	341.86
PM7_COSMO_Volue_cubic_ang	390.57
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-5.4185
PM7_Electronigativity_ev	5.4185
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	3.3907081937868115
OPENEYE_Name	(3~{S})-6-chloro-3-(cyclopentylmethyl)-1,1-dioxo-3,4-dihydro-2~{H}-1$l^{6},2,4-benzothiadiazine-7-sulfonamide
SMILES	c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)CC3CCCC3
Canonical_SMILES	Clc1cc2N[C@H](CC3CCCC3)NS(=O)(=O)c2cc1S(=O)(=O)N
InChI	1/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)/f/h15H2
InChI_3D	1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)/t13-/m0/s1
AuxInfo	1/1/N:7,8,9,10,13,1,2,11,6,3,5,4,12,23,16,14,15,19,20,17,18,22,21/E:(1,2)(3,4)(18,19)(20,21)/F:m/E:m/CRV:22.6,23.6/rA:41cCCCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s7;s7;s8;s9s10;;s11s12;s3s12;s12;;;;;;s4s15d17d18;s5s16d19d20;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s16;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;;7.9611,-.6451,0;8.4951,.2022,0;6.9898,-.4013,0;7.851,.9729,0;6.9243,.5965,0;3.4761,-.0036,0;5.2002,.2965,0;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;2.6052,1.5109,0;-.8675,1.5031,0;-.8653,-.5013,0;.8677,-.9978,0;.8678,2.0138,0;8.4098,-.8657,0;7.7889,-1.1146,0;8.8434,.561,0;8.8881,-.1069,0;6.919,-.8963,0;6.4902,-.3822,0;7.616,1.4143,0;8.2657,1.2523,0;6.7865,1.0772,0;3.6456,-.474,0;5.2859,-.1961,0;5.1144,.7891,0;2.6012,-1.0032,0;3.911,1.2524,0;-2.1673,1.7492,0;-1.7365,2.5005,0;
Duplicates	DB13532_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13532_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13532_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13532_s0.sdf