CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196438_t0 (2539231)

Formula C₂₈H₂₂N₂O₈S

MW 546.55

InChIKey NFNFTUTWPUCMHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.31

logP 5.7587

PSA 138.47

MR 139.565

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.243

PM7_Total_Energy_ev -6640.40118

PM7_Electronic_Energy_ev -64771.64323

PM7_Dipole_Debye 4.8089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -1.408

PM7_COSMO_Area_square_ang 450.51

PM7_COSMO_Volue_cubic_ang 611.47

PM7_Electron_Affinity_ev 1.408

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 7.292

PM7_Global_Hardness_ev 3.646

PM7_Global_Softness_ev 0.27427317608337903

PM7_Chemical_Potential_ev -5.054

PM7_Electronigativity_ev 5.054

PM7_Back_Donation_Energy_ev -0.9115

PM7_Electrophilicity_ev 3.50286834887548

OPENEYE_Name [3-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-5-methoxy-phenyl]-(2-naphthyl)methanone

SMILES c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3cc(cc(c3)OC)C(=O)c4ccc5ccccc5c4

Canonical_SMILES COc1cc(OCCOc2non(c2S(=O)(=O)c2ccccc2)O)cc(c1)C(=O)c1ccc2c(c1)cccc2

InChI 1/C28H22N2O8S/c1-35-23-16-22(26(31)21-12-11-19-7-5-6-8-20(19)15-21)17-24(18-23)36-13-14-37-27-28(30(32)38-29-27)39(33,34)25-9-3-2-4-10-25/h2-12,15-18H,13-14H2,1H3

InChI_3D 1S/C28H23N2O8S/c1-35-23-16-22(26(31)21-12-11-19-7-5-6-8-20(19)15-21)17-24(18-23)36-13-14-37-27-28(30(32)38-29-27)39(33,34)25-9-3-2-4-10-25/h2-12,15-18,32H,13-14H2,1H3

AuxInfo 1/0/N:26,1,4,5,2,3,6,7,10,11,8,9,27,28,12,13,14,15,16,17,18,19,20,21,22,25,23,24,29,30,32,31,33,34,36,37,38,35,39/E:(3,4)(9,10)(33,34)/CRV:30.5,39.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;;;;d6s8;d7s12s16;s9d12;d13s14;s13d15;d14s15;d10s11;;s23;s18s19;;;s27;d23;d24;s30;d25;;;s29s30;s20s26;s21s27;s23s28;s22s24d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s26;s27;s27;s28;s28;/rC:3.3548,-3.2473,0;-9.6783,2.5482,0;-10.2691,1.7343,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-8.6835,2.4412,0;-9.865,.8135,0;-7.278,1.4223,0;-6.8676,.5051,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-8.4617,-.2038,0;-5.3447,-2.9239,0;-5.161,-1.1985,0;-3.7586,-2.2202,0;-8.2725,1.5277,0;-8.8644,.7146,0;-7.4594,-.308,0;-5.7529,-2.011,0;-4.3506,-3.0326,0;-4.1608,-1.299,0;2.1751,-1.6195,0;;1.0015,0,0;-6.7474,-1.9066,0;-4.5364,-4.7547,0;-2.5776,-.5966,0;-1.5832,-.7024,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-7.3351,-2.7157,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-3.9463,-3.9473,0;-3.572,-.4907,0;-.5888,-.8082,0;1.5883,-.8097,0;3.6482,-3.6522,0;-9.8812,3.0052,0;-10.7662,1.7878,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-8.3899,2.8459,0;-10.1588,.4089,0;-6.9844,1.827,0;-6.3703,.4531,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-8.7565,-.6076,0;-5.6391,-3.328,0;-5.3651,-.7421,0;-3.2616,-2.2745,0;-4.9401,-4.4597,0;-4.1327,-5.0497,0;-4.8314,-5.1584,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;

Duplicates CHEMBL5196438_t0;CHEMBL5196438_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196438_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196438_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196438_t0.sdf

Formula	C₂₈H₂₂N₂O₈S
MW	546.55
InChIKey	NFNFTUTWPUCMHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.31
logP	5.7587
PSA	138.47
MR	139.565
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.243
PM7_Total_Energy_ev	-6640.40118
PM7_Electronic_Energy_ev	-64771.64323
PM7_Dipole_Debye	4.8089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-1.408
PM7_COSMO_Area_square_ang	450.51
PM7_COSMO_Volue_cubic_ang	611.47
PM7_Electron_Affinity_ev	1.408
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	7.292
PM7_Global_Hardness_ev	3.646
PM7_Global_Softness_ev	0.27427317608337903
PM7_Chemical_Potential_ev	-5.054
PM7_Electronigativity_ev	5.054
PM7_Back_Donation_Energy_ev	-0.9115
PM7_Electrophilicity_ev	3.50286834887548
OPENEYE_Name	[3-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-5-methoxy-phenyl]-(2-naphthyl)methanone
SMILES	c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3cc(cc(c3)OC)C(=O)c4ccc5ccccc5c4
Canonical_SMILES	COc1cc(OCCOc2non(c2S(=O)(=O)c2ccccc2)O)cc(c1)C(=O)c1ccc2c(c1)cccc2
InChI	1/C28H22N2O8S/c1-35-23-16-22(26(31)21-12-11-19-7-5-6-8-20(19)15-21)17-24(18-23)36-13-14-37-27-28(30(32)38-29-27)39(33,34)25-9-3-2-4-10-25/h2-12,15-18H,13-14H2,1H3
InChI_3D	1S/C28H23N2O8S/c1-35-23-16-22(26(31)21-12-11-19-7-5-6-8-20(19)15-21)17-24(18-23)36-13-14-37-27-28(30(32)38-29-27)39(33,34)25-9-3-2-4-10-25/h2-12,15-18,32H,13-14H2,1H3
AuxInfo	1/0/N:26,1,4,5,2,3,6,7,10,11,8,9,27,28,12,13,14,15,16,17,18,19,20,21,22,25,23,24,29,30,32,31,33,34,36,37,38,35,39/E:(3,4)(9,10)(33,34)/CRV:30.5,39.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;;;;d6s8;d7s12s16;s9d12;d13s14;s13d15;d14s15;d10s11;;s23;s18s19;;;s27;d23;d24;s30;d25;;;s29s30;s20s26;s21s27;s23s28;s22s24d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s26;s27;s27;s28;s28;/rC:3.3548,-3.2473,0;-9.6783,2.5482,0;-10.2691,1.7343,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-8.6835,2.4412,0;-9.865,.8135,0;-7.278,1.4223,0;-6.8676,.5051,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-8.4617,-.2038,0;-5.3447,-2.9239,0;-5.161,-1.1985,0;-3.7586,-2.2202,0;-8.2725,1.5277,0;-8.8644,.7146,0;-7.4594,-.308,0;-5.7529,-2.011,0;-4.3506,-3.0326,0;-4.1608,-1.299,0;2.1751,-1.6195,0;;1.0015,0,0;-6.7474,-1.9066,0;-4.5364,-4.7547,0;-2.5776,-.5966,0;-1.5832,-.7024,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-7.3351,-2.7157,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-3.9463,-3.9473,0;-3.572,-.4907,0;-.5888,-.8082,0;1.5883,-.8097,0;3.6482,-3.6522,0;-9.8812,3.0052,0;-10.7662,1.7878,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-8.3899,2.8459,0;-10.1588,.4089,0;-6.9844,1.827,0;-6.3703,.4531,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-8.7565,-.6076,0;-5.6391,-3.328,0;-5.3651,-.7421,0;-3.2616,-2.2745,0;-4.9401,-4.4597,0;-4.1327,-5.0497,0;-4.8314,-5.1584,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;
Duplicates	CHEMBL5196438_t0;CHEMBL5196438_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196438_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196438_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196438_t0.sdf