CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105725 (5939)

Formula C₇H₁₁NO₅S₃

MW 285.35

InChIKey BRUBIFOCDHZASC-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP 2.4135

PSA 159.53

MR 59.1832

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.99004

PM7_Total_Energy_ev -3200.51916

PM7_Electronic_Energy_ev -17942.09673

PM7_Dipole_Debye 6.03118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.667

PM7_LUMO_Energy_ev -1.493

PM7_COSMO_Area_square_ang 267.67

PM7_COSMO_Volue_cubic_ang 284.78

PM7_Electron_Affinity_ev 1.493

PM7_Ionization_Energy_ev 9.667

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -5.58

PM7_Electronigativity_ev 5.58

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 3.8091999021287006

OPENEYE_Name 5-(3-hydroxypropylsulfonyl)thiophene-2-sulfonamide

SMILES c1cc(sc1S(=O)(=O)CCCO)S(=O)(=O)N

Canonical_SMILES OCCCS(=O)(=O)c1ccc(s1)S(=O)(=O)N

InChI 1/C7H11NO5S3/c8-16(12,13)7-3-2-6(14-7)15(10,11)5-1-4-9/h2-3,9H,1,4-5H2,(H2,8,12,13)/f/h8H2

InChI_3D 1S/C7H11NO5S3/c8-16(12,13)7-3-2-6(14-7)15(10,11)5-1-4-9/h2-3,9H,1,4-5H2,(H2,8,12,13)

AuxInfo 1/1/N:5,1,2,6,7,3,4,8,13,9,10,11,12,14,15,16/E:(10,11)(12,13)/F:m/E:m/CRV:15.6,16.6/rA:27nCCCCCCCNOOOOOSSSHHHHHHHHHHH/rB:s1;d1;d2;;s5;s5;;;;;;s6;s3s4;s3s7d9d10;s4s8d11d12;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;-1.5663,.3092,0;-.9491,2.2116,0;1.9571,2.211,0;2.5725,.308,0;-5.0624,2.4949,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.3209,2.0561,0;3.5874,1.2321,0;-5.4339,2.1602,0;

Duplicates CHEMBL105725

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105725.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105725.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105725.sdf

Formula	C₇H₁₁NO₅S₃
MW	285.35
InChIKey	BRUBIFOCDHZASC-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	2.4135
PSA	159.53
MR	59.1832
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.99004
PM7_Total_Energy_ev	-3200.51916
PM7_Electronic_Energy_ev	-17942.09673
PM7_Dipole_Debye	6.03118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.667
PM7_LUMO_Energy_ev	-1.493
PM7_COSMO_Area_square_ang	267.67
PM7_COSMO_Volue_cubic_ang	284.78
PM7_Electron_Affinity_ev	1.493
PM7_Ionization_Energy_ev	9.667
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-5.58
PM7_Electronigativity_ev	5.58
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	3.8091999021287006
OPENEYE_Name	5-(3-hydroxypropylsulfonyl)thiophene-2-sulfonamide
SMILES	c1cc(sc1S(=O)(=O)CCCO)S(=O)(=O)N
Canonical_SMILES	OCCCS(=O)(=O)c1ccc(s1)S(=O)(=O)N
InChI	1/C7H11NO5S3/c8-16(12,13)7-3-2-6(14-7)15(10,11)5-1-4-9/h2-3,9H,1,4-5H2,(H2,8,12,13)/f/h8H2
InChI_3D	1S/C7H11NO5S3/c8-16(12,13)7-3-2-6(14-7)15(10,11)5-1-4-9/h2-3,9H,1,4-5H2,(H2,8,12,13)
AuxInfo	1/1/N:5,1,2,6,7,3,4,8,13,9,10,11,12,14,15,16/E:(10,11)(12,13)/F:m/E:m/CRV:15.6,16.6/rA:27nCCCCCCCNOOOOOSSSHHHHHHHHHHH/rB:s1;d1;d2;;s5;s5;;;;;;s6;s3s4;s3s7d9d10;s4s8d11d12;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;-1.5663,.3092,0;-.9491,2.2116,0;1.9571,2.211,0;2.5725,.308,0;-5.0624,2.4949,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.3209,2.0561,0;3.5874,1.2321,0;-5.4339,2.1602,0;
Duplicates	CHEMBL105725
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105725.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105725.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105725.sdf