CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103255_p0 (3356)

Formula C₁₅H₂₄N₂O₆S₂

MW 392.48

InChIKey QPHBYATYQZEDRC-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 3.0342

PSA 140.85

MR 94.6584

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.72214

PM7_Total_Energy_ev -4660.58482

PM7_Electronic_Energy_ev -34073.33688

PM7_Dipole_Debye 4.62516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 412.79

PM7_COSMO_Volue_cubic_ang 444.27

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.6792001199040767

OPENEYE_Name 5-[[2-(2-methoxyethoxy)ethyl-(2-methoxyethyl)amino]methyl]thieno[2,3-b]furan-2-sulfonamide

SMILES c1c2cc(oc2sc1CN(CCOC)CCOCCOC)S(=O)(=O)N

Canonical_SMILES COCCOCCN(Cc1cc2c(s1)oc(c2)S(=O)(=O)N)CCOC

InChI 1/C15H24N2O6S2/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)23-15(12)24-13/h9-10H,3-8,11H2,1-2H3,(H2,16,18,19)/f/h16H2

InChI_3D 1S/C15H24N2O6S2/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)23-15(12)24-13/h9-10H,3-8,11H2,1-2H3,(H2,16,18,19)

AuxInfo 1/1/N:7,8,10,11,12,13,14,15,1,2,9,3,4,6,5,16,17,18,19,21,22,23,20,24,25/E:(18,19)/F:m/E:m/CRV:25.6/rA:49cCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;;s4;;;s10;s11;;s14;;s9s10s11;;;s5s6;s7s12;s8s14;s13s15;s4s5;s6s16d18d19;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;4.5779,-2.6734,0;6.1256,6.8453,0;1.5953,.8057,0;3.0909,-.0678,0;3.0996,1.6642,0;3.5866,-.9363,0;3.6039,2.5277,0;5.1169,5.1183,0;4.6126,4.2547,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;4.0823,-1.8049,0;5.6212,5.9818,0;4.1083,3.3912,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;4.1437,-2.9212,0;5.0122,-2.4255,0;4.8257,-3.1076,0;6.5573,6.5931,0;5.6938,7.0974,0;6.3777,7.277,0;1.5928,.3057,0;1.5978,1.3057,0;3.5252,.18,0;2.6567,-.3157,0;2.6678,1.9164,0;3.5314,1.412,0;3.1523,-1.1842,0;4.0209,-.6885,0;4.0357,2.2756,0;3.1722,2.7799,0;5.5487,4.8661,0;4.6852,5.3704,0;4.1808,4.5069,0;5.0443,4.0026,0;-4.7395,1.266,0;-4.7434,.4,0;

Duplicates CHEMBL103255_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103255_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103255_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103255_p0.sdf

Formula	C₁₅H₂₄N₂O₆S₂
MW	392.48
InChIKey	QPHBYATYQZEDRC-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	3.0342
PSA	140.85
MR	94.6584
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.72214
PM7_Total_Energy_ev	-4660.58482
PM7_Electronic_Energy_ev	-34073.33688
PM7_Dipole_Debye	4.62516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	412.79
PM7_COSMO_Volue_cubic_ang	444.27
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.6792001199040767
OPENEYE_Name	5-[[2-(2-methoxyethoxy)ethyl-(2-methoxyethyl)amino]methyl]thieno[2,3-b]furan-2-sulfonamide
SMILES	c1c2cc(oc2sc1CN(CCOC)CCOCCOC)S(=O)(=O)N
Canonical_SMILES	COCCOCCN(Cc1cc2c(s1)oc(c2)S(=O)(=O)N)CCOC
InChI	1/C15H24N2O6S2/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)23-15(12)24-13/h9-10H,3-8,11H2,1-2H3,(H2,16,18,19)/f/h16H2
InChI_3D	1S/C15H24N2O6S2/c1-20-5-3-17(4-6-22-8-7-21-2)11-13-9-12-10-14(25(16,18)19)23-15(12)24-13/h9-10H,3-8,11H2,1-2H3,(H2,16,18,19)
AuxInfo	1/1/N:7,8,10,11,12,13,14,15,1,2,9,3,4,6,5,16,17,18,19,21,22,23,20,24,25/E:(18,19)/F:m/E:m/CRV:25.6/rA:49cCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;d1;d3;d2;;;s4;;;s10;s11;;s14;;s9s10s11;;;s5s6;s7s12;s8s14;s13s15;s4s5;s6s16d18d19;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;-1.9073,.0111,0;-.9547,.3157,0;.5953,.8107,0;-.9502,1.3158,0;-2.4915,.8228,0;4.5779,-2.6734,0;6.1256,6.8453,0;1.5953,.8057,0;3.0909,-.0678,0;3.0996,1.6642,0;3.5866,-.9363,0;3.6039,2.5277,0;5.1169,5.1183,0;4.6126,4.2547,0;-4.4915,.8319,0;2.5953,.8007,0;-3.4869,1.8273,0;-3.496,-.1726,0;-1.8999,1.6292,0;4.0823,-1.8049,0;5.6212,5.9818,0;4.1083,3.3912,0;.0083,1.6271,0;-3.4915,.8274,0;.1521,-.4763,0;-2.064,-.4637,0;4.1437,-2.9212,0;5.0122,-2.4255,0;4.8257,-3.1076,0;6.5573,6.5931,0;5.6938,7.0974,0;6.3777,7.277,0;1.5928,.3057,0;1.5978,1.3057,0;3.5252,.18,0;2.6567,-.3157,0;2.6678,1.9164,0;3.5314,1.412,0;3.1523,-1.1842,0;4.0209,-.6885,0;4.0357,2.2756,0;3.1722,2.7799,0;5.5487,4.8661,0;4.6852,5.3704,0;4.1808,4.5069,0;5.0443,4.0026,0;-4.7395,1.266,0;-4.7434,.4,0;
Duplicates	CHEMBL103255_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103255_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103255_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103255_p0.sdf