CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104630_p7 (4815)

Formula C₁₁H₂₁N₂O₄S₃

MW 341.48

InChIKey CMLMIINENSPQKQ-XXOWHUKFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 2.6406

PSA 155.91

MR 81.3088

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.4005

PM7_Total_Energy_ev -3711.58617

PM7_Electronic_Energy_ev -24717.14796

PM7_Dipole_Debye 20.75097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.662

PM7_LUMO_Energy_ev -3.989

PM7_COSMO_Area_square_ang 351.24

PM7_COSMO_Volue_cubic_ang 380.38

PM7_Electron_Affinity_ev 3.989

PM7_Ionization_Energy_ev 11.662

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -7.8255

PM7_Electronigativity_ev 7.8255

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 7.9810309201094745

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

SMILES c1cc(sc1S(=O)(=O)CCC[NH2+]CC(C)C)S(=O)(=O)N

Canonical_SMILES CC(C[NH2+]CCCS(=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)/p+1/fC11H21N2O4S3/h13H,12H2/q+1

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)/p+1

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:41nCCCCCCCCCCCNN+OOOOSSSHHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-7.2734,2.161,0;-7.916,3.4208,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-6.0136,2.8036,0;-2.2089,1.5691,0;-6.9648,3.1122,0;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;-6.7978,2.0067,0;-7.4277,1.6854,0;-7.749,2.3153,0;-8.0703,2.9452,0;-7.7617,3.8964,0;-8.3916,3.5751,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-5.8593,3.2791,0;-6.1679,2.328,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-6.8105,3.5878,0;3.3209,2.0561,0;3.5874,1.2321,0;-5.2167,2.0193,0;-4.9081,2.9705,0;

Duplicates CHEMBL104630_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104630_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104630_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104630_p7.sdf

Formula	C₁₁H₂₁N₂O₄S₃
MW	341.48
InChIKey	CMLMIINENSPQKQ-XXOWHUKFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	2.6406
PSA	155.91
MR	81.3088
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.4005
PM7_Total_Energy_ev	-3711.58617
PM7_Electronic_Energy_ev	-24717.14796
PM7_Dipole_Debye	20.75097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.662
PM7_LUMO_Energy_ev	-3.989
PM7_COSMO_Area_square_ang	351.24
PM7_COSMO_Volue_cubic_ang	380.38
PM7_Electron_Affinity_ev	3.989
PM7_Ionization_Energy_ev	11.662
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-7.8255
PM7_Electronigativity_ev	7.8255
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	7.9810309201094745
OPENEYE_Name	isobutyl-[3-[(5-sulfamoyl-2-thienyl)sulfonyl]propyl]ammonium
SMILES	c1cc(sc1S(=O)(=O)CCC[NH2+]CC(C)C)S(=O)(=O)N
Canonical_SMILES	CC(C[NH2+]CCCS(=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)/p+1/fC11H21N2O4S3/h13H,12H2/q+1
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)/p+1
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:41nCCCCCCCCCCCNN+OOOOSSSHHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-7.2734,2.161,0;-7.916,3.4208,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-6.0136,2.8036,0;-2.2089,1.5691,0;-6.9648,3.1122,0;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;-6.7978,2.0067,0;-7.4277,1.6854,0;-7.749,2.3153,0;-8.0703,2.9452,0;-7.7617,3.8964,0;-8.3916,3.5751,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-5.8593,3.2791,0;-6.1679,2.328,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-6.8105,3.5878,0;3.3209,2.0561,0;3.5874,1.2321,0;-5.2167,2.0193,0;-4.9081,2.9705,0;
Duplicates	CHEMBL104630_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104630_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104630_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104630_p7.sdf