CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195903_t0 (2538647)

Formula C₂₉H₃₀N₂O₁₂S

MW 630.62

InChIKey GADKJRXLGPEPDA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 14

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.46

logP 4.6479

PSA 175.39

MR 152.234

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.41716

PM7_Total_Energy_ev -8050.88715

PM7_Electronic_Energy_ev -84914.542

PM7_Dipole_Debye 4.03013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 514.99

PM7_COSMO_Volue_cubic_ang 711.51

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.446

PM7_Global_Hardness_ev 3.723

PM7_Global_Softness_ev 0.2686005909213

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -0.93075

PM7_Electrophilicity_ev 3.3763357507386518

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

SMILES c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOCCOc3cc(ccc3OC)C(=O)c4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1ccc(cc1OCCOCCOc1non(c1S(=O)(=O)c1ccccc1)O)C(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C29H30N2O12S/c1-36-22-11-10-19(26(32)20-17-24(37-2)27(39-4)25(18-20)38-3)16-23(22)41-14-12-40-13-15-42-28-29(31(33)43-30-28)44(34,35)21-8-6-5-7-9-21/h5-11,16-18H,12-15H2,1-4H3

InChI_3D 1S/C29H31N2O12S/c1-36-22-11-10-19(26(32)20-17-24(37-2)27(39-4)25(18-20)38-3)16-23(22)41-14-12-40-13-15-42-28-29(31(33)43-30-28)44(34,35)21-8-6-5-7-9-21/h5-11,16-18,33H,12-15H2,1-4H3

AuxInfo 1/0/N:22,23,24,25,1,2,3,6,7,4,5,28,29,26,27,8,9,10,11,12,18,13,16,14,15,21,17,19,20,30,31,33,32,34,35,37,38,39,40,43,41,42,36,44/E:(2,3)(6,7)(8,9)(17,18)(24,25)(34,35)(37,38)/CRV:31.5,44.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;s4d8;d9s10;s5;s9;d10;s8d13;d14s15;d6s7;;s19;s11s12;;;;;;;s26;s27;d19;d20;s31;d21;;;s30s31;s13s22;s14s23;s15s24;s17s25;s16s26;s19s27;s28s29;s18s20d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-7.776,2.5785,0;-8.3672,1.7719,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-6.3736,1.5567,0;-4.173,4.5979,0;-4.3541,2.8724,0;-6.7813,2.4755,0;-4.7583,3.7871,0;-7.9595,.8531,0;-3.1732,4.493,0;-3.3544,2.7674,0;-6.9607,.7408,0;-2.7589,3.5772,0;2.1751,-1.6195,0;;1.0015,0,0;-5.7528,3.8915,0;-9.5448,.1554,0;-2.9975,6.2161,0;-1.956,1.7454,0;-1.1767,4.2819,0;-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;-6.1597,4.805,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-8.5508,.0466,0;-2.588,5.3038,0;-2.9502,1.8528,0;-1.7643,3.4728,0;-6.5551,-.1732,0;-.5888,-.8082,0;-3.572,-.4907,0;1.5883,-.8097,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-7.9787,3.0355,0;-8.8643,1.8256,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-5.8763,1.5053,0;-4.377,5.0544,0;-4.6485,2.4683,0;-9.4905,.6524,0;-9.5992,-.3417,0;-10.0419,.2098,0;-2.5414,6.4209,0;-3.4537,6.0113,0;-3.2023,6.6722,0;-1.9023,2.2425,0;-2.0096,1.2483,0;-1.4589,1.6918,0;-1.5812,4.5758,0;-.7721,3.9881,0;-.8828,4.6865,0;-5.5078,.2181,0;-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 CHEMBL5195903_t0;CHEMBL5195903_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195903_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195903_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195903_t0.sdf

Formula	C₂₉H₃₀N₂O₁₂S
MW	630.62
InChIKey	GADKJRXLGPEPDA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	14
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.46
logP	4.6479
PSA	175.39
MR	152.234
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.41716
PM7_Total_Energy_ev	-8050.88715
PM7_Electronic_Energy_ev	-84914.542
PM7_Dipole_Debye	4.03013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	514.99
PM7_COSMO_Volue_cubic_ang	711.51
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.446
PM7_Global_Hardness_ev	3.723
PM7_Global_Softness_ev	0.2686005909213
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-0.93075
PM7_Electrophilicity_ev	3.3763357507386518
OPENEYE_Name	[3-[2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethoxy]-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILES	c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOCCOc3cc(ccc3OC)C(=O)c4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1OCCOCCOc1non(c1S(=O)(=O)c1ccccc1)O)C(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C29H30N2O12S/c1-36-22-11-10-19(26(32)20-17-24(37-2)27(39-4)25(18-20)38-3)16-23(22)41-14-12-40-13-15-42-28-29(31(33)43-30-28)44(34,35)21-8-6-5-7-9-21/h5-11,16-18H,12-15H2,1-4H3
InChI_3D	1S/C29H31N2O12S/c1-36-22-11-10-19(26(32)20-17-24(37-2)27(39-4)25(18-20)38-3)16-23(22)41-14-12-40-13-15-42-28-29(31(33)43-30-28)44(34,35)21-8-6-5-7-9-21/h5-11,16-18,33H,12-15H2,1-4H3
AuxInfo	1/0/N:22,23,24,25,1,2,3,6,7,4,5,28,29,26,27,8,9,10,11,12,18,13,16,14,15,21,17,19,20,30,31,33,32,34,35,37,38,39,40,43,41,42,36,44/E:(2,3)(6,7)(8,9)(17,18)(24,25)(34,35)(37,38)/CRV:31.5,44.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;s4d8;d9s10;s5;s9;d10;s8d13;d14s15;d6s7;;s19;s11s12;;;;;;;s26;s27;d19;d20;s31;d21;;;s30s31;s13s22;s14s23;s15s24;s17s25;s16s26;s19s27;s28s29;s18s20d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-7.776,2.5785,0;-8.3672,1.7719,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-6.3736,1.5567,0;-4.173,4.5979,0;-4.3541,2.8724,0;-6.7813,2.4755,0;-4.7583,3.7871,0;-7.9595,.8531,0;-3.1732,4.493,0;-3.3544,2.7674,0;-6.9607,.7408,0;-2.7589,3.5772,0;2.1751,-1.6195,0;;1.0015,0,0;-5.7528,3.8915,0;-9.5448,.1554,0;-2.9975,6.2161,0;-1.956,1.7454,0;-1.1767,4.2819,0;-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;-6.1597,4.805,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-8.5508,.0466,0;-2.588,5.3038,0;-2.9502,1.8528,0;-1.7643,3.4728,0;-6.5551,-.1732,0;-.5888,-.8082,0;-3.572,-.4907,0;1.5883,-.8097,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-7.9787,3.0355,0;-8.8643,1.8256,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-5.8763,1.5053,0;-4.377,5.0544,0;-4.6485,2.4683,0;-9.4905,.6524,0;-9.5992,-.3417,0;-10.0419,.2098,0;-2.5414,6.4209,0;-3.4537,6.0113,0;-3.2023,6.6722,0;-1.9023,2.2425,0;-2.0096,1.2483,0;-1.4589,1.6918,0;-1.5812,4.5758,0;-.7721,3.9881,0;-.8828,4.6865,0;-5.5078,.2181,0;-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	CHEMBL5195903_t0;CHEMBL5195903_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195903_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195903_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195903_t0.sdf