CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195004_p0_t0 (2537669)

Formula C₃₃H₃₂N₄O₁₀S

MW 676.7

InChIKey OAVFBUGSTXWIFC-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 14

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.38

logP 4.6531

PSA 183.95

MR 175.476

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.95707

PM7_Total_Energy_ev -8353.03273

PM7_Electronic_Energy_ev -83825.27751

PM7_Dipole_Debye 8.59487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -1.242

PM7_COSMO_Area_square_ang 612.15

PM7_COSMO_Volue_cubic_ang 752.06

PM7_Electron_Affinity_ev 1.242

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.3556950836820083

OPENEYE_Name ~{N}-[4-[[7-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-4-methyl-2-oxo-chromen-3-yl]methyl]phenyl]-2-morpholino-acetamide

SMILES c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3ccc4c(c3)oc(=O)c(c4C)Cc5ccc(cc5)NC(=O)CN6CCOCC6

Canonical_SMILES O=C(Nc1ccc(cc1)Cc1c(=O)oc2c(c1C)ccc(c2)OCCOc1non(c1S(=O)(=O)c1ccccc1)O)CN1CCOCC1

InChI 1/C33H32N4O10S/c1-22-27-12-11-25(44-17-18-45-31-32(37(40)47-35-31)48(41,42)26-5-3-2-4-6-26)20-29(27)46-33(39)28(22)19-23-7-9-24(10-8-23)34-30(38)21-36-13-15-43-16-14-36/h2-12,20H,13-19,21H2,1H3,(H,34,38)/f/h34H

InChI_3D 1S/C33H33N4O10S/c1-22-27-12-11-25(44-17-18-45-31-32(37(40)47-35-31)48(41,42)26-5-3-2-4-6-26)20-29(27)46-33(39)28(22)19-23-7-9-24(10-8-23)34-30(38)21-36-13-15-43-16-14-36/h2-12,20,40H,13-19,21H2,1H3,(H,34,38)

AuxInfo 1/1/N:29,1,2,3,10,11,5,6,7,8,9,4,25,26,27,28,32,33,30,12,31,21,14,15,17,18,13,22,16,24,19,20,23,37,34,36,35,40,39,38,41,42,45,46,47,44,43,48/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(41,42)/F:m/E:m/CRV:37.5,48.6/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;d4;s2;d3;;s4;s5d6;s7d8;s12d13;s9d12;d10s11;;s19;s13;d21;s22;;;;s25;s26;s21;s14s22;s24;;s32;d19;d20;s25s26s31;s15s24;s35;d23;d24;;;s34s35;s16s23;s27s28;s17s32;s19s33;s18s20d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s37;/rC:15.6038,-5.1055,0;14.6535,-4.794,0;16.3526,-4.4427,0;8.6794,-1.7435,0;3.476,-1.7398,0;4.3435,-3.2423,0;2.6055,-2.2424,0;3.473,-3.7449,0;9.5488,-1.248,0;14.45,-3.8096,0;16.1491,-3.4583,0;8.6848,.2681,0;7.8128,-1.2445,0;4.3406,-2.2423,0;2.5996,-3.2475,0;7.8141,-.2376,0;9.5514,-.2423,0;15.1967,-3.1367,0;13.8787,-.7668,0;14.7918,-1.1782,0;6.9448,-1.7442,0;6.0727,-1.2423,0;6.0741,-.2353,0;.8675,-3.2475,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.9449,-2.7442,0;5.2066,-1.7423,0;.8675,-2.2475,0;11.2835,-.2521,0;12.1466,-.757,0;13.9901,.2269,0;15.467,-.4384,0;.8675,-.4975,0;1.7335,-3.7475,0;16.4609,-.5487,0;5.2082,.265,0;.0015,-3.7475,0;14.015,-2.3599,0;15.9736,-1.955,0;14.9688,.434,0;6.9476,.2699,0;.8675,1.5129,0;10.4203,.2528,0;13.0098,-1.2619,0;14.9943,-2.1575,0;15.705,-5.5952,0;14.2806,-5.127,0;16.827,-4.6005,0;8.6784,-2.2435,0;3.4767,-1.2398,0;4.7769,-3.4917,0;2.1732,-1.9911,0;3.4745,-4.2449,0;9.9807,-1.4998,0;13.9749,-3.6538,0;16.5235,-3.1269,0;8.6863,.7681,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;6.4449,-2.7443,0;7.4449,-2.7442,0;6.9449,-3.2442,0;5.4566,-2.1753,0;4.9566,-1.3093,0;.3675,-2.2475,0;1.3675,-2.2475,0;11.5359,.1795,0;11.031,-.6837,0;11.8942,-1.1886,0;12.3991,-.3254,0;1.7335,-4.2475,0;

Duplicates CHEMBL5195004_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195004_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195004_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195004_p0_t0.sdf

Formula	C₃₃H₃₂N₄O₁₀S
MW	676.7
InChIKey	OAVFBUGSTXWIFC-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	14
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.38
logP	4.6531
PSA	183.95
MR	175.476
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.95707
PM7_Total_Energy_ev	-8353.03273
PM7_Electronic_Energy_ev	-83825.27751
PM7_Dipole_Debye	8.59487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-1.242
PM7_COSMO_Area_square_ang	612.15
PM7_COSMO_Volue_cubic_ang	752.06
PM7_Electron_Affinity_ev	1.242
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.3556950836820083
OPENEYE_Name	~{N}-[4-[[7-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-4-methyl-2-oxo-chromen-3-yl]methyl]phenyl]-2-morpholino-acetamide
SMILES	c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3ccc4c(c3)oc(=O)c(c4C)Cc5ccc(cc5)NC(=O)CN6CCOCC6
Canonical_SMILES	O=C(Nc1ccc(cc1)Cc1c(=O)oc2c(c1C)ccc(c2)OCCOc1non(c1S(=O)(=O)c1ccccc1)O)CN1CCOCC1
InChI	1/C33H32N4O10S/c1-22-27-12-11-25(44-17-18-45-31-32(37(40)47-35-31)48(41,42)26-5-3-2-4-6-26)20-29(27)46-33(39)28(22)19-23-7-9-24(10-8-23)34-30(38)21-36-13-15-43-16-14-36/h2-12,20H,13-19,21H2,1H3,(H,34,38)/f/h34H
InChI_3D	1S/C33H33N4O10S/c1-22-27-12-11-25(44-17-18-45-31-32(37(40)47-35-31)48(41,42)26-5-3-2-4-6-26)20-29(27)46-33(39)28(22)19-23-7-9-24(10-8-23)34-30(38)21-36-13-15-43-16-14-36/h2-12,20,40H,13-19,21H2,1H3,(H,34,38)
AuxInfo	1/1/N:29,1,2,3,10,11,5,6,7,8,9,4,25,26,27,28,32,33,30,12,31,21,14,15,17,18,13,22,16,24,19,20,23,37,34,36,35,40,39,38,41,42,45,46,47,44,43,48/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(41,42)/F:m/E:m/CRV:37.5,48.6/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;d4;s2;d3;;s4;s5d6;s7d8;s12d13;s9d12;d10s11;;s19;s13;d21;s22;;;;s25;s26;s21;s14s22;s24;;s32;d19;d20;s25s26s31;s15s24;s35;d23;d24;;;s34s35;s16s23;s27s28;s17s32;s19s33;s18s20d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s37;/rC:15.6038,-5.1055,0;14.6535,-4.794,0;16.3526,-4.4427,0;8.6794,-1.7435,0;3.476,-1.7398,0;4.3435,-3.2423,0;2.6055,-2.2424,0;3.473,-3.7449,0;9.5488,-1.248,0;14.45,-3.8096,0;16.1491,-3.4583,0;8.6848,.2681,0;7.8128,-1.2445,0;4.3406,-2.2423,0;2.5996,-3.2475,0;7.8141,-.2376,0;9.5514,-.2423,0;15.1967,-3.1367,0;13.8787,-.7668,0;14.7918,-1.1782,0;6.9448,-1.7442,0;6.0727,-1.2423,0;6.0741,-.2353,0;.8675,-3.2475,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.9449,-2.7442,0;5.2066,-1.7423,0;.8675,-2.2475,0;11.2835,-.2521,0;12.1466,-.757,0;13.9901,.2269,0;15.467,-.4384,0;.8675,-.4975,0;1.7335,-3.7475,0;16.4609,-.5487,0;5.2082,.265,0;.0015,-3.7475,0;14.015,-2.3599,0;15.9736,-1.955,0;14.9688,.434,0;6.9476,.2699,0;.8675,1.5129,0;10.4203,.2528,0;13.0098,-1.2619,0;14.9943,-2.1575,0;15.705,-5.5952,0;14.2806,-5.127,0;16.827,-4.6005,0;8.6784,-2.2435,0;3.4767,-1.2398,0;4.7769,-3.4917,0;2.1732,-1.9911,0;3.4745,-4.2449,0;9.9807,-1.4998,0;13.9749,-3.6538,0;16.5235,-3.1269,0;8.6863,.7681,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;6.4449,-2.7443,0;7.4449,-2.7442,0;6.9449,-3.2442,0;5.4566,-2.1753,0;4.9566,-1.3093,0;.3675,-2.2475,0;1.3675,-2.2475,0;11.5359,.1795,0;11.031,-.6837,0;11.8942,-1.1886,0;12.3991,-.3254,0;1.7335,-4.2475,0;
Duplicates	CHEMBL5195004_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195004_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195004_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195004_p0_t0.sdf