CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106493_p7 (6850)

Formula C₁₁H₁₇N₂O₄S₂

MW 305.39

InChIKey ADYFZNUQNYFYCC-IUBNCYCONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.0227

PSA 135.76

MR 74.4238

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.7166

PM7_Total_Energy_ev -3478.69828

PM7_Electronic_Energy_ev -21648.63213

PM7_Dipole_Debye 14.7122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.153

PM7_LUMO_Energy_ev -4.438

PM7_COSMO_Area_square_ang 324.08

PM7_COSMO_Volue_cubic_ang 338.51

PM7_Electron_Affinity_ev 4.438

PM7_Ionization_Energy_ev 12.153

PM7_Energy_Gap_ev 7.715

PM7_Global_Hardness_ev 3.8575

PM7_Global_Softness_ev 0.2592352559948153

PM7_Chemical_Potential_ev -8.2955

PM7_Electronigativity_ev 8.2955

PM7_Back_Donation_Energy_ev -0.964375

PM7_Electrophilicity_ev 8.919678580686973

OPENEYE_Name 3-methoxypropyl-[(2-sulfamoylthieno[2,3-b]furan-5-yl)methyl]ammonium

SMILES c1c2cc(oc2sc1C[NH2+]CCCOC)S(=O)(=O)N

Canonical_SMILES COCCC[NH2+]Cc1cc2c(s1)oc(c2)S(=O)(=O)N

InChI 1/C11H16N2O4S2/c1-16-4-2-3-13-7-9-5-8-6-10(19(12,14)15)17-11(8)18-9/h5-6,13H,2-4,7H2,1H3,(H2,12,14,15)/p+1/fC11H17N2O4S2/h13H,12H2/q+1

InChI_3D 1S/C11H16N2O4S2/c1-16-4-2-3-13-7-9-5-8-6-10(19(12,14)15)17-11(8)18-9/h5-6,13H,2-4,7H2,1H3,(H2,12,14,15)/p+1

AuxInfo 1/1/N:7,9,10,11,1,2,8,3,4,6,5,12,13,14,15,17,16,18,19/E:(14,15)/F:m/E:m/CRV:19.6/rA:36nCCCCCCCCCCCNN+OOOOSSHHHHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;s4;;s9;s9;;s8s10;;;s5s6;s7s11;s4s5;s6s12d14d15;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;1.6253,6.8056,0;1.5953,.8057,0;1.6103,3.8057,0;1.6053,2.8057,0;1.6153,4.8056,0;-4.4915,.8319,0;1.6003,1.8057,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;1.6203,5.8056,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;1.1253,6.8081,0;2.1253,6.8031,0;1.6278,7.3056,0;1.5928,.3057,0;2.0953,.8032,0;1.1103,3.8082,0;2.1103,3.8032,0;2.1053,2.8032,0;1.1053,2.8082,0;1.1153,4.8081,0;2.1153,4.8031,0;-4.7395,1.266,0;-4.7434,.4,0;1.1003,1.8082,0;2.1003,1.8032,0;

Duplicates CHEMBL106493_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106493_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106493_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106493_p7.sdf

Formula	C₁₁H₁₇N₂O₄S₂
MW	305.39
InChIKey	ADYFZNUQNYFYCC-IUBNCYCONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.0227
PSA	135.76
MR	74.4238
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.7166
PM7_Total_Energy_ev	-3478.69828
PM7_Electronic_Energy_ev	-21648.63213
PM7_Dipole_Debye	14.7122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.153
PM7_LUMO_Energy_ev	-4.438
PM7_COSMO_Area_square_ang	324.08
PM7_COSMO_Volue_cubic_ang	338.51
PM7_Electron_Affinity_ev	4.438
PM7_Ionization_Energy_ev	12.153
PM7_Energy_Gap_ev	7.715
PM7_Global_Hardness_ev	3.8575
PM7_Global_Softness_ev	0.2592352559948153
PM7_Chemical_Potential_ev	-8.2955
PM7_Electronigativity_ev	8.2955
PM7_Back_Donation_Energy_ev	-0.964375
PM7_Electrophilicity_ev	8.919678580686973
OPENEYE_Name	3-methoxypropyl-[(2-sulfamoylthieno[2,3-b]furan-5-yl)methyl]ammonium
SMILES	c1c2cc(oc2sc1C[NH2+]CCCOC)S(=O)(=O)N
Canonical_SMILES	COCCC[NH2+]Cc1cc2c(s1)oc(c2)S(=O)(=O)N
InChI	1/C11H16N2O4S2/c1-16-4-2-3-13-7-9-5-8-6-10(19(12,14)15)17-11(8)18-9/h5-6,13H,2-4,7H2,1H3,(H2,12,14,15)/p+1/fC11H17N2O4S2/h13H,12H2/q+1
InChI_3D	1S/C11H16N2O4S2/c1-16-4-2-3-13-7-9-5-8-6-10(19(12,14)15)17-11(8)18-9/h5-6,13H,2-4,7H2,1H3,(H2,12,14,15)/p+1
AuxInfo	1/1/N:7,9,10,11,1,2,8,3,4,6,5,12,13,14,15,17,16,18,19/E:(14,15)/F:m/E:m/CRV:19.6/rA:36nCCCCCCCCCCCNN+OOOOSSHHHHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;s4;;s9;s9;;s8s10;;;s5s6;s7s11;s4s5;s6s12d14d15;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;1.6253,6.8056,0;1.5953,.8057,0;1.6103,3.8057,0;1.6053,2.8057,0;1.6153,4.8056,0;-4.4915,.8319,0;1.6003,1.8057,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;1.6203,5.8056,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;1.1253,6.8081,0;2.1253,6.8031,0;1.6278,7.3056,0;1.5928,.3057,0;2.0953,.8032,0;1.1103,3.8082,0;2.1103,3.8032,0;2.1053,2.8032,0;1.1053,2.8082,0;1.1153,4.8081,0;2.1153,4.8031,0;-4.7395,1.266,0;-4.7434,.4,0;1.1003,1.8082,0;2.1003,1.8032,0;
Duplicates	CHEMBL106493_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106493_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106493_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106493_p7.sdf