CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104630_p0 (4814)

Formula C₁₁H₂₀N₂O₄S₃

MW 340.47

InChIKey CMLMIINENSPQKQ-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 4.0577

PSA 151.33

MR 80.0511

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.83382

PM7_Total_Energy_ev -3704.56284

PM7_Electronic_Energy_ev -24349.21151

PM7_Dipole_Debye 5.92038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -1.431

PM7_COSMO_Area_square_ang 349.45

PM7_COSMO_Volue_cubic_ang 377.32

PM7_Electron_Affinity_ev 1.431

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -5.3155

PM7_Electronigativity_ev 5.3155

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 3.6368310271592224

OPENEYE_Name 5-[3-(isobutylamino)propylsulfonyl]thiophene-2-sulfonamide

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

Canonical_SMILES CC(CNCCCS(=O)(=O)c1ccc(s1)S(=O)(=O)N)C

InChI 1/C11H20N2O4S3/c1-9(2)8-13-6-3-7-19(14,15)10-4-5-11(18-10)20(12,16)17/h4-5,9,13H,3,6-8H2,1-2H3,(H2,12,16,17)/f/h12H2

InChI_3D 1S/C11H20N2O4S3/c1-9(2)8-13-6-3-7-19(14,15)10-4-5-11(18-10)20(12,16)17/h4-5,9,13H,3,6-8H2,1-2H3,(H2,12,16,17)

AuxInfo 1/1/N:5,6,7,1,2,8,10,9,11,3,4,12,13,14,15,16,17,18,19,20/E:(1,2)(14,15)(16,17)/F:m/E:m/CRV:19.6,20.6/rA:40nCCCCCCCCCCCNNOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;s7;;s7;s5s6s9;;s8s9;;;;;s3s4;s3s10d14d15;s4s12d16d17;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.8787,.4132,0;-7.291,.4866,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-5.8053,1.8255,0;-2.2089,1.5691,0;-6.5482,1.1561,0;3.2163,1.5672,0;-5.0624,2.4949,0;-1.5663,.3092,0;-.9491,2.2116,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-5.5073,.7479,0;-6.2502,.0785,0;-5.544,.0418,0;-7.6257,.8581,0;-6.9563,.1152,0;-7.6625,.1519,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-6.14,2.1969,0;-5.4706,1.4541,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-6.8829,1.5275,0;3.3209,2.0561,0;3.5874,1.2321,0;-5.1666,2.984,0;

Duplicates CHEMBL104630_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104630_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104630_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104630_p0.sdf

Formula	C₁₁H₂₀N₂O₄S₃
MW	340.47
InChIKey	CMLMIINENSPQKQ-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	4.0577
PSA	151.33
MR	80.0511
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.83382
PM7_Total_Energy_ev	-3704.56284
PM7_Electronic_Energy_ev	-24349.21151
PM7_Dipole_Debye	5.92038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-1.431
PM7_COSMO_Area_square_ang	349.45
PM7_COSMO_Volue_cubic_ang	377.32
PM7_Electron_Affinity_ev	1.431
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-5.3155
PM7_Electronigativity_ev	5.3155
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	3.6368310271592224
OPENEYE_Name	5-[3-(isobutylamino)propylsulfonyl]thiophene-2-sulfonamide
SMILES	c1cc(sc1S(=O)(=O)CCCNCC(C)C)S(=O)(=O)N
Canonical_SMILES	CC(CNCCCS(=O)(=O)c1ccc(s1)S(=O)(=O)N)C
InChI	1/C11H20N2O4S3/c1-9(2)8-13-6-3-7-19(14,15)10-4-5-11(18-10)20(12,16)17/h4-5,9,13H,3,6-8H2,1-2H3,(H2,12,16,17)/f/h12H2
InChI_3D	1S/C11H20N2O4S3/c1-9(2)8-13-6-3-7-19(14,15)10-4-5-11(18-10)20(12,16)17/h4-5,9,13H,3,6-8H2,1-2H3,(H2,12,16,17)
AuxInfo	1/1/N:5,6,7,1,2,8,10,9,11,3,4,12,13,14,15,16,17,18,19,20/E:(1,2)(14,15)(16,17)/F:m/E:m/CRV:19.6,20.6/rA:40nCCCCCCCCCCCNNOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;s7;;s7;s5s6s9;;s8s9;;;;;s3s4;s3s10d14d15;s4s12d16d17;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.8787,.4132,0;-7.291,.4866,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-5.8053,1.8255,0;-2.2089,1.5691,0;-6.5482,1.1561,0;3.2163,1.5672,0;-5.0624,2.4949,0;-1.5663,.3092,0;-.9491,2.2116,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-5.5073,.7479,0;-6.2502,.0785,0;-5.544,.0418,0;-7.6257,.8581,0;-6.9563,.1152,0;-7.6625,.1519,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-6.14,2.1969,0;-5.4706,1.4541,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-6.8829,1.5275,0;3.3209,2.0561,0;3.5874,1.2321,0;-5.1666,2.984,0;
Duplicates	CHEMBL104630_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104630_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104630_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104630_p0.sdf