CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187160_t0 (2529057)

Formula C₃₀H₂₆N₂O₉S

MW 590.6

InChIKey UBAXUCCTAZYUHV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.5

logP 5.7753

PSA 147.7

MR 150.264

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.31332

PM7_Total_Energy_ev -7234.8106

PM7_Electronic_Energy_ev -74606.783

PM7_Dipole_Debye 4.1245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -1.494

PM7_COSMO_Area_square_ang 475.31

PM7_COSMO_Volue_cubic_ang 683.1

PM7_Electron_Affinity_ev 1.494

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 7.36

PM7_Global_Hardness_ev 3.68

PM7_Global_Softness_ev 0.2717391304347826

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -0.92

PM7_Electrophilicity_ev 3.6372657608695653

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

SMILES c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOCCOc3cc(ccc3OC)C(=O)c4ccc5ccccc5c4

Canonical_SMILES COc1ccc(cc1OCCOCCOc1non(c1S(=O)(=O)c1ccccc1)O)C(=O)c1ccc2c(c1)cccc2

InChI 1/C30H26N2O9S/c1-37-26-14-13-24(28(33)23-12-11-21-7-5-6-8-22(21)19-23)20-27(26)39-17-15-38-16-18-40-29-30(32(34)41-31-29)42(35,36)25-9-3-2-4-10-25/h2-14,19-20H,15-18H2,1H3

InChI_3D 1S/C30H27N2O9S/c1-37-26-14-13-24(28(33)23-12-11-21-7-5-6-8-22(21)19-23)20-27(26)39-17-15-38-16-18-40-29-30(32(34)41-31-29)42(35,36)25-9-3-2-4-10-25/h2-14,19-20,34H,15-18H2,1H3

AuxInfo 1/0/N:26,1,4,5,2,3,6,7,12,13,8,9,10,11,29,30,27,28,14,15,16,17,18,19,22,20,21,25,23,24,31,32,34,33,35,36,38,41,39,40,37,42/E:(3,4)(9,10)(35,36)/CRV:32.5,42.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;;d10;s4;d5;;;d6s8;d7s14s16;s9d14;s10d15;s11;s15d20;d12s13;;s23;s18s19;;;;s27;s28;d23;d24;s32;d25;;;s31s32;s20s26;s21s27;s23s28;s29s30;s22s24d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:3.3548,-3.2473,0;-11.6364,6.2832,0;-11.7411,5.283,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-10.7213,6.688,0;-10.9308,4.6876,0;-8.9948,6.5083,0;-8.1807,5.9192,0;-7.8881,2.488,0;-7.9968,1.4939,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-9.2068,4.5082,0;-6.1627,2.3043,0;-9.9087,6.1024,0;-10.0147,5.1023,0;-8.2867,4.9191,0;-6.9751,2.8962,0;-7.1843,.902,0;-6.2632,1.3042,0;2.1751,-1.6195,0;;1.0015,0,0;-6.8708,3.8907,0;-8.2084,-.4949,0;-5.5608,-.2791,0;-1.5832,-.7024,0;-4.5664,-.3849,0;-2.5776,-.5966,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-5.9573,4.2976,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-7.2931,-.0921,0;-5.4549,.7153,0;-.5888,-.8082,0;-3.572,-.4907,0;1.5883,-.8097,0;3.6482,-3.6522,0;-12.0406,6.5775,0;-12.1983,5.0808,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-10.6694,7.1853,0;-10.9828,4.1903,0;-8.9428,7.0056,0;-7.724,6.1228,0;-8.2922,2.7824,0;-8.4541,1.2918,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-9.2602,4.0111,0;-5.7063,2.5084,0;-8.4098,-.0373,0;-8.007,-.9526,0;-8.666,-.6964,0;-6.058,-.2262,0;-5.6137,-.7763,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-4.6193,-.8821,0;-4.5135,.1123,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;

Duplicates CHEMBL5187160_t0;CHEMBL5187160_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187160_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187160_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187160_t0.sdf

Formula	C₃₀H₂₆N₂O₉S
MW	590.6
InChIKey	UBAXUCCTAZYUHV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.5
logP	5.7753
PSA	147.7
MR	150.264
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.31332
PM7_Total_Energy_ev	-7234.8106
PM7_Electronic_Energy_ev	-74606.783
PM7_Dipole_Debye	4.1245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-1.494
PM7_COSMO_Area_square_ang	475.31
PM7_COSMO_Volue_cubic_ang	683.1
PM7_Electron_Affinity_ev	1.494
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	7.36
PM7_Global_Hardness_ev	3.68
PM7_Global_Softness_ev	0.2717391304347826
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-0.92
PM7_Electrophilicity_ev	3.6372657608695653
OPENEYE_Name	[3-[2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethoxy]-4-methoxy-phenyl]-(2-naphthyl)methanone
SMILES	c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOCCOc3cc(ccc3OC)C(=O)c4ccc5ccccc5c4
Canonical_SMILES	COc1ccc(cc1OCCOCCOc1non(c1S(=O)(=O)c1ccccc1)O)C(=O)c1ccc2c(c1)cccc2
InChI	1/C30H26N2O9S/c1-37-26-14-13-24(28(33)23-12-11-21-7-5-6-8-22(21)19-23)20-27(26)39-17-15-38-16-18-40-29-30(32(34)41-31-29)42(35,36)25-9-3-2-4-10-25/h2-14,19-20H,15-18H2,1H3
InChI_3D	1S/C30H27N2O9S/c1-37-26-14-13-24(28(33)23-12-11-21-7-5-6-8-22(21)19-23)20-27(26)39-17-15-38-16-18-40-29-30(32(34)41-31-29)42(35,36)25-9-3-2-4-10-25/h2-14,19-20,34H,15-18H2,1H3
AuxInfo	1/0/N:26,1,4,5,2,3,6,7,12,13,8,9,10,11,29,30,27,28,14,15,16,17,18,19,22,20,21,25,23,24,31,32,34,33,35,36,38,41,39,40,37,42/E:(3,4)(9,10)(35,36)/CRV:32.5,42.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;;d10;s4;d5;;;d6s8;d7s14s16;s9d14;s10d15;s11;s15d20;d12s13;;s23;s18s19;;;;s27;s28;d23;d24;s32;d25;;;s31s32;s20s26;s21s27;s23s28;s29s30;s22s24d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;/rC:3.3548,-3.2473,0;-11.6364,6.2832,0;-11.7411,5.283,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-10.7213,6.688,0;-10.9308,4.6876,0;-8.9948,6.5083,0;-8.1807,5.9192,0;-7.8881,2.488,0;-7.9968,1.4939,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-9.2068,4.5082,0;-6.1627,2.3043,0;-9.9087,6.1024,0;-10.0147,5.1023,0;-8.2867,4.9191,0;-6.9751,2.8962,0;-7.1843,.902,0;-6.2632,1.3042,0;2.1751,-1.6195,0;;1.0015,0,0;-6.8708,3.8907,0;-8.2084,-.4949,0;-5.5608,-.2791,0;-1.5832,-.7024,0;-4.5664,-.3849,0;-2.5776,-.5966,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-5.9573,4.2976,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-7.2931,-.0921,0;-5.4549,.7153,0;-.5888,-.8082,0;-3.572,-.4907,0;1.5883,-.8097,0;3.6482,-3.6522,0;-12.0406,6.5775,0;-12.1983,5.0808,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-10.6694,7.1853,0;-10.9828,4.1903,0;-8.9428,7.0056,0;-7.724,6.1228,0;-8.2922,2.7824,0;-8.4541,1.2918,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-9.2602,4.0111,0;-5.7063,2.5084,0;-8.4098,-.0373,0;-8.007,-.9526,0;-8.666,-.6964,0;-6.058,-.2262,0;-5.6137,-.7763,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-4.6193,-.8821,0;-4.5135,.1123,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;
Duplicates	CHEMBL5187160_t0;CHEMBL5187160_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187160_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187160_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187160_t0.sdf