CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104666 (4847)

Formula C₉H₁₃NO₆S₃

MW 327.38

InChIKey OCRGOCPZGKKXCT-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 2.9843

PSA 165.6

MR 68.9204

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.58642

PM7_Total_Energy_ev -3768.92144

PM7_Electronic_Energy_ev -22497.02922

PM7_Dipole_Debye 3.17231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev -1.508

PM7_COSMO_Area_square_ang 312.87

PM7_COSMO_Volue_cubic_ang 332.9

PM7_Electron_Affinity_ev 1.508

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -5.5905

PM7_Electronigativity_ev 5.5905

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 3.8277636558481323

OPENEYE_Name 3-[(5-sulfamoyl-2-thienyl)sulfonyl]propyl acetate

SMILES c1cc(sc1S(=O)(=O)CCCOC(=O)C)S(=O)(=O)N

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

InChI 1/C9H13NO6S3/c1-7(11)16-5-2-6-18(12,13)8-3-4-9(17-8)19(10,14)15/h3-4H,2,5-6H2,1H3,(H2,10,14,15)/f/h10H2

InChI_3D 1S/C9H13NO6S3/c1-7(11)16-5-2-6-18(12,13)8-3-4-9(17-8)19(10,14)15/h3-4H,2,5-6H2,1H3,(H2,10,14,15)

AuxInfo 1/1/N:6,7,1,2,8,9,5,3,4,10,11,12,13,14,15,16,17,18,19/E:(12,13)(14,15)/F:m/E:m/CRV:18.6,19.6/rA:32nCCCCCCCCCNOOOOOOSSSHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s7;s7;;d5;;;;;s5s8;s3s4;s3s9d12d13;s4s10d14d15;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.2707,3.473,0;-4.5279,4.1424,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;-6.2219,3.7816,0;-.9491,2.2116,0;-1.5663,.3092,0;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;-4.8626,4.5139,0;-4.1931,3.771,0;-4.1564,4.4771,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.9569,2.6619,0;-4.2655,1.7107,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.3209,2.0561,0;3.5874,1.2321,0;

Duplicates CHEMBL104666

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104666.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104666.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104666.sdf

Formula	C₉H₁₃NO₆S₃
MW	327.38
InChIKey	OCRGOCPZGKKXCT-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	2.9843
PSA	165.6
MR	68.9204
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.58642
PM7_Total_Energy_ev	-3768.92144
PM7_Electronic_Energy_ev	-22497.02922
PM7_Dipole_Debye	3.17231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	-1.508
PM7_COSMO_Area_square_ang	312.87
PM7_COSMO_Volue_cubic_ang	332.9
PM7_Electron_Affinity_ev	1.508
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-5.5905
PM7_Electronigativity_ev	5.5905
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	3.8277636558481323
OPENEYE_Name	3-[(5-sulfamoyl-2-thienyl)sulfonyl]propyl acetate
SMILES	c1cc(sc1S(=O)(=O)CCCOC(=O)C)S(=O)(=O)N
Canonical_SMILES	CC(=O)OCCCS(=O)(=O)c1ccc(s1)S(=O)(=O)N
InChI	1/C9H13NO6S3/c1-7(11)16-5-2-6-18(12,13)8-3-4-9(17-8)19(10,14)15/h3-4H,2,5-6H2,1H3,(H2,10,14,15)/f/h10H2
InChI_3D	1S/C9H13NO6S3/c1-7(11)16-5-2-6-18(12,13)8-3-4-9(17-8)19(10,14)15/h3-4H,2,5-6H2,1H3,(H2,10,14,15)
AuxInfo	1/1/N:6,7,1,2,8,9,5,3,4,10,11,12,13,14,15,16,17,18,19/E:(12,13)(14,15)/F:m/E:m/CRV:18.6,19.6/rA:32nCCCCCCCCCNOOOOOOSSSHHHHHHHHHHHHH/rB:s1;d1;d2;;s5;;s7;s7;;d5;;;;;s5s8;s3s4;s3s9d12d13;s4s10d14d15;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.2707,3.473,0;-4.5279,4.1424,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;-6.2219,3.7816,0;-.9491,2.2116,0;-1.5663,.3092,0;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;-4.8626,4.5139,0;-4.1931,3.771,0;-4.1564,4.4771,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.9569,2.6619,0;-4.2655,1.7107,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.3209,2.0561,0;3.5874,1.2321,0;
Duplicates	CHEMBL104666
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104666.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104666.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104666.sdf