CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12819 (10592)

Formula C₁₁H₁₈ClNO₃S₂

MW 311.84

InChIKey PYZFRRVBPNGCBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.9486

PSA 103.02

MR 75.2285

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.15922

PM7_Total_Energy_ev -3286.39836

PM7_Electronic_Energy_ev -22675.95431

PM7_Dipole_Debye 4.4029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev -1.197

PM7_COSMO_Area_square_ang 297.01

PM7_COSMO_Volue_cubic_ang 352.86

PM7_Electron_Affinity_ev 1.197

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -5.3805

PM7_Electronigativity_ev 5.3805

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 3.459995249193259

OPENEYE_Name 5-chloro-~{N}-[(1~{S})-2-ethyl-1-(hydroxymethyl)butyl]thiophene-2-sulfonamide

SMILES c1cc(sc1S(=O)(=O)NC(CO)C(CC)CC)Cl

Canonical_SMILES OC[C@H](C(CC)CC)NS(=O)(=O)c1ccc(s1)Cl

InChI 1/C11H18ClNO3S2/c1-3-8(4-2)9(7-14)13-18(15,16)11-6-5-10(12)17-11/h5-6,8-9,13-14H,3-4,7H2,1-2H3

InChI_3D 1S/C11H18ClNO3S2/c1-3-8(4-2)9(7-14)13-18(15,16)11-6-5-10(12)17-11/h5-6,8-9,13-14H,3-4,7H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:5,6,7,8,2,1,9,10,11,4,3,18,12,15,13,14,16,17/E:(1,2)(3,4)(15,16)/CRV:18.6/rA:36cCCCCCCCCCCCNOOOSSClHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s5;s6;;s7s8;s9s10;s11;;;s9;s3s4;s3s12d13d14;s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.1069,.3036,0;-4.96,3.1282,0;-4.364,.973,0;-4.2906,2.3854,0;-2.2823,.1567,0;-3.6212,1.6425,0;-2.9517,.8996,0;-2.2089,1.5691,0;-.9491,2.2116,0;-1.5663,.3092,0;-1.6129,-.5861,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-4.7722,-.0678,0;-5.4416,.675,0;-5.4783,-.0311,0;-5.3315,2.7935,0;-4.5886,3.4629,0;-5.2948,3.4997,0;-4.6988,1.3445,0;-4.0293,.6016,0;-3.9192,2.7201,0;-4.662,2.0506,0;-2.6537,-.178,0;-1.9109,.4915,0;-3.2497,1.9772,0;-3.3232,.5649,0;-2.313,2.0581,0;-1.7672,-1.0617,0;

Duplicates DB12819

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12819.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12819.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12819.sdf

Formula	C₁₁H₁₈ClNO₃S₂
MW	311.84
InChIKey	PYZFRRVBPNGCBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.9486
PSA	103.02
MR	75.2285
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.15922
PM7_Total_Energy_ev	-3286.39836
PM7_Electronic_Energy_ev	-22675.95431
PM7_Dipole_Debye	4.4029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	-1.197
PM7_COSMO_Area_square_ang	297.01
PM7_COSMO_Volue_cubic_ang	352.86
PM7_Electron_Affinity_ev	1.197
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-5.3805
PM7_Electronigativity_ev	5.3805
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	3.459995249193259
OPENEYE_Name	5-chloro-~{N}-[(1~{S})-2-ethyl-1-(hydroxymethyl)butyl]thiophene-2-sulfonamide
SMILES	c1cc(sc1S(=O)(=O)NC(CO)C(CC)CC)Cl
Canonical_SMILES	OC[C@H](C(CC)CC)NS(=O)(=O)c1ccc(s1)Cl
InChI	1/C11H18ClNO3S2/c1-3-8(4-2)9(7-14)13-18(15,16)11-6-5-10(12)17-11/h5-6,8-9,13-14H,3-4,7H2,1-2H3
InChI_3D	1S/C11H18ClNO3S2/c1-3-8(4-2)9(7-14)13-18(15,16)11-6-5-10(12)17-11/h5-6,8-9,13-14H,3-4,7H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:5,6,7,8,2,1,9,10,11,4,3,18,12,15,13,14,16,17/E:(1,2)(3,4)(15,16)/CRV:18.6/rA:36cCCCCCCCCCCCNOOOSSClHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;s5;s6;;s7s8;s9s10;s11;;;s9;s3s4;s3s12d13d14;s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.1069,.3036,0;-4.96,3.1282,0;-4.364,.973,0;-4.2906,2.3854,0;-2.2823,.1567,0;-3.6212,1.6425,0;-2.9517,.8996,0;-2.2089,1.5691,0;-.9491,2.2116,0;-1.5663,.3092,0;-1.6129,-.5861,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-4.7722,-.0678,0;-5.4416,.675,0;-5.4783,-.0311,0;-5.3315,2.7935,0;-4.5886,3.4629,0;-5.2948,3.4997,0;-4.6988,1.3445,0;-4.0293,.6016,0;-3.9192,2.7201,0;-4.662,2.0506,0;-2.6537,-.178,0;-1.9109,.4915,0;-3.2497,1.9772,0;-3.3232,.5649,0;-2.313,2.0581,0;-1.7672,-1.0617,0;
Duplicates	DB12819
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12819.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12819.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12819.sdf