CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101929 (2080)

Formula C₃₇H₄₄N₂O₁₁S

MW 724.82

InChIKey AVKOOLDOXUEWIM-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 99

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 5

ONatoms 13

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 6.18

logP 6.5663

PSA 191.84

MR 188.731

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.63339

PM7_Total_Energy_ev -8936.03474

PM7_Electronic_Energy_ev -96260.47086

PM7_Dipole_Debye 14.38758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.409

PM7_LUMO_Energy_ev -1.5

PM7_COSMO_Area_square_ang 712.77

PM7_COSMO_Volue_cubic_ang 848.4

PM7_Electron_Affinity_ev 1.5

PM7_Ionization_Energy_ev 9.409

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -5.4545

PM7_Electronigativity_ev 5.4545

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 3.761736028575041

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{S})-2-[3-(benzenesulfonylcarbamoyl)-5-heptyl-8-methyl-2-oxo-chromen-7-yl]oxy-3-hydroxy-5-methoxy-6-methyl-tetrahydropyran-4-yl] 5-methyl-1~{H}-pyrrole-2-carboxylate

SMILES c1ccc(cc1)S(=O)(=O)NC(=O)c2cc3c(cc(c(c3oc2=O)C)OC4C(C(C(C(O4)C)OC)OC(=O)c5ccc([nH]5)C)O)CCCCCCC

Canonical_SMILES CCCCCCCc1cc(O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)c2ccc([nH]2)C)OC)c(c2c1cc(c(=O)o2)C(=O)NS(=O)(=O)c1ccccc1)C

InChI 1/C37H44N2O11S/c1-6-7-8-9-11-14-24-19-29(48-37-30(40)33(32(46-5)23(4)47-37)50-36(43)28-18-17-21(2)38-28)22(3)31-26(24)20-27(35(42)49-31)34(41)39-51(44,45)25-15-12-10-13-16-25/h10,12-13,15-20,23,30,32-33,37-38,40H,6-9,11,14H2,1-5H3,(H,39,41)/f/h39H

InChI_3D 1S/C37H44N2O11S/c1-6-7-8-9-11-14-24-19-29(48-37-30(40)33(32(46-5)23(4)47-37)50-36(43)28-18-17-21(2)38-28)22(3)31-26(24)20-27(35(42)49-31)34(41)39-51(44,45)25-15-12-10-13-16-25/h10,12-13,15-20,23,30,32-33,37-38,40H,6-9,11,14H2,1-5H3,(H,39,41)/t23-,30+,32-,33-,37-/m0/s1

AuxInfo 1/1/N:30,28,27,29,31,33,35,37,36,1,34,2,3,32,4,5,7,6,8,17,16,11,25,10,14,9,18,15,13,24,12,23,22,21,19,20,26,38,39,47,42,40,41,43,44,50,46,48,45,49,51/E:(12,13)(15,16)(44,45)/F:m/E:m/CRV:51.6/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;;d8s9;;d9s11;s8d11;d4s5;d6;d7;s9;d17;s18;s15;s18;;s22;s22;s23;s24;s11;s16;s25;;;s10;s30;s32;s33;s34;s35s36;s15s16;s21;d19;d20;d21;;;s12s19;s25s26;s24;s13s26;s20s22;s23s31;s14s39d43d44;s1;s2;s3;s4;s5;s6;s7;s8;s17;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s47;/rC:-4.4715,-9.4228,0;-3.7325,-8.7491,0;-5.4263,-9.1251,0;-3.9504,-7.7678,0;-5.6441,-8.1438,0;;1.0015,0,0;-3.7709,-.5418,0;-4.2956,-2.1966,0;-3.5594,-1.5198,0;-5.4765,-.9104,0;-5.2556,-1.8929,0;-4.7293,-.2372,0;-4.9073,-7.4602,0;-.3065,.9518,0;1.3133,.9518,0;-4.0798,-3.1746,0;-4.8205,-3.8557,0;-5.7806,-3.5518,0;-1.2577,1.2604,0;-4.6038,-4.8319,0;-3.1306,2.7786,0;-3.9165,3.397,0;-3.2674,1.788,0;-4.8487,3.0209,0;-4.1996,1.4119,0;-6.4294,-.6072,0;2.2648,1.2595,0;-6.5979,2.9677,0;-1.9097,-6.2399,0;-1.8682,5.232,0;-2.6063,-1.8223,0;-1.6073,-5.2867,0;-1.6531,-2.1248,0;-1.3048,-4.3335,0;-.6999,-2.4272,0;-1.0024,-3.3804,0;.5008,1.5426,0;-5.3408,-5.5077,0;-6.5179,-4.2274,0;-2.0006,.591,0;-3.6499,-5.1323,0;-4.1478,-6.2672,0;-6.1003,-6.7007,0;-6,-2.5669,0;-4.995,2.0265,0;-3.0591,.8099,0;-4.9405,.7403,0;-1.466,2.2385,0;-2.6131,4.5647,0;-5.1241,-6.4839,0;-4.3632,-9.9109,0;-3.2558,-8.9,0;-5.7943,-9.4636,0;-3.5809,-7.4309,0;-6.1215,-7.995,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.4009,-.2054,0;-3.6028,-3.3247,0;-2.8952,3.2197,0;-4.1808,3.8214,0;-2.7678,1.8061,0;-4.9514,3.5103,0;-3.9341,.9883,0;-6.2777,-.1307,0;-6.581,-1.0836,0;-6.9058,-.4555,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-6.6131,3.4675,0;-6.5827,2.468,0;-7.0976,2.9525,0;-2.3863,-6.0886,0;-1.4331,-6.3911,0;-2.061,-6.7164,0;-1.5346,4.8596,0;-1.4958,5.5656,0;-2.2019,5.6044,0;-2.7575,-2.2989,0;-2.455,-1.3457,0;-1.1307,-5.4379,0;-2.0839,-5.1355,0;-1.8043,-2.6013,0;-1.5019,-1.6482,0;-.8282,-4.4848,0;-1.7814,-4.1823,0;-.5487,-1.9506,0;-.2233,-2.5784,0;-.5258,-3.5316,0;-1.479,-3.2291,0;.5,2.0426,0;-5.8177,-5.3575,0;-2.5835,.6556,0;

Duplicates CHEMBL101929

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101929.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101929.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101929.sdf

Formula	C₃₇H₄₄N₂O₁₁S
MW	724.82
InChIKey	AVKOOLDOXUEWIM-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	99
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	5
ONatoms	13
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	6.18
logP	6.5663
PSA	191.84
MR	188.731
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.63339
PM7_Total_Energy_ev	-8936.03474
PM7_Electronic_Energy_ev	-96260.47086
PM7_Dipole_Debye	14.38758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.409
PM7_LUMO_Energy_ev	-1.5
PM7_COSMO_Area_square_ang	712.77
PM7_COSMO_Volue_cubic_ang	848.4
PM7_Electron_Affinity_ev	1.5
PM7_Ionization_Energy_ev	9.409
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-5.4545
PM7_Electronigativity_ev	5.4545
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	3.761736028575041
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{S})-2-[3-(benzenesulfonylcarbamoyl)-5-heptyl-8-methyl-2-oxo-chromen-7-yl]oxy-3-hydroxy-5-methoxy-6-methyl-tetrahydropyran-4-yl] 5-methyl-1~{H}-pyrrole-2-carboxylate
SMILES	c1ccc(cc1)S(=O)(=O)NC(=O)c2cc3c(cc(c(c3oc2=O)C)OC4C(C(C(C(O4)C)OC)OC(=O)c5ccc([nH]5)C)O)CCCCCCC
Canonical_SMILES	CCCCCCCc1cc(O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)c2ccc([nH]2)C)OC)c(c2c1cc(c(=O)o2)C(=O)NS(=O)(=O)c1ccccc1)C
InChI	1/C37H44N2O11S/c1-6-7-8-9-11-14-24-19-29(48-37-30(40)33(32(46-5)23(4)47-37)50-36(43)28-18-17-21(2)38-28)22(3)31-26(24)20-27(35(42)49-31)34(41)39-51(44,45)25-15-12-10-13-16-25/h10,12-13,15-20,23,30,32-33,37-38,40H,6-9,11,14H2,1-5H3,(H,39,41)/f/h39H
InChI_3D	1S/C37H44N2O11S/c1-6-7-8-9-11-14-24-19-29(48-37-30(40)33(32(46-5)23(4)47-37)50-36(43)28-18-17-21(2)38-28)22(3)31-26(24)20-27(35(42)49-31)34(41)39-51(44,45)25-15-12-10-13-16-25/h10,12-13,15-20,23,30,32-33,37-38,40H,6-9,11,14H2,1-5H3,(H,39,41)/t23-,30+,32-,33-,37-/m0/s1
AuxInfo	1/1/N:30,28,27,29,31,33,35,37,36,1,34,2,3,32,4,5,7,6,8,17,16,11,25,10,14,9,18,15,13,24,12,23,22,21,19,20,26,38,39,47,42,40,41,43,44,50,46,48,45,49,51/E:(12,13)(15,16)(44,45)/F:m/E:m/CRV:51.6/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;;d8s9;;d9s11;s8d11;d4s5;d6;d7;s9;d17;s18;s15;s18;;s22;s22;s23;s24;s11;s16;s25;;;s10;s30;s32;s33;s34;s35s36;s15s16;s21;d19;d20;d21;;;s12s19;s25s26;s24;s13s26;s20s22;s23s31;s14s39d43d44;s1;s2;s3;s4;s5;s6;s7;s8;s17;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s47;/rC:-4.4715,-9.4228,0;-3.7325,-8.7491,0;-5.4263,-9.1251,0;-3.9504,-7.7678,0;-5.6441,-8.1438,0;;1.0015,0,0;-3.7709,-.5418,0;-4.2956,-2.1966,0;-3.5594,-1.5198,0;-5.4765,-.9104,0;-5.2556,-1.8929,0;-4.7293,-.2372,0;-4.9073,-7.4602,0;-.3065,.9518,0;1.3133,.9518,0;-4.0798,-3.1746,0;-4.8205,-3.8557,0;-5.7806,-3.5518,0;-1.2577,1.2604,0;-4.6038,-4.8319,0;-3.1306,2.7786,0;-3.9165,3.397,0;-3.2674,1.788,0;-4.8487,3.0209,0;-4.1996,1.4119,0;-6.4294,-.6072,0;2.2648,1.2595,0;-6.5979,2.9677,0;-1.9097,-6.2399,0;-1.8682,5.232,0;-2.6063,-1.8223,0;-1.6073,-5.2867,0;-1.6531,-2.1248,0;-1.3048,-4.3335,0;-.6999,-2.4272,0;-1.0024,-3.3804,0;.5008,1.5426,0;-5.3408,-5.5077,0;-6.5179,-4.2274,0;-2.0006,.591,0;-3.6499,-5.1323,0;-4.1478,-6.2672,0;-6.1003,-6.7007,0;-6,-2.5669,0;-4.995,2.0265,0;-3.0591,.8099,0;-4.9405,.7403,0;-1.466,2.2385,0;-2.6131,4.5647,0;-5.1241,-6.4839,0;-4.3632,-9.9109,0;-3.2558,-8.9,0;-5.7943,-9.4636,0;-3.5809,-7.4309,0;-6.1215,-7.995,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.4009,-.2054,0;-3.6028,-3.3247,0;-2.8952,3.2197,0;-4.1808,3.8214,0;-2.7678,1.8061,0;-4.9514,3.5103,0;-3.9341,.9883,0;-6.2777,-.1307,0;-6.581,-1.0836,0;-6.9058,-.4555,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-6.6131,3.4675,0;-6.5827,2.468,0;-7.0976,2.9525,0;-2.3863,-6.0886,0;-1.4331,-6.3911,0;-2.061,-6.7164,0;-1.5346,4.8596,0;-1.4958,5.5656,0;-2.2019,5.6044,0;-2.7575,-2.2989,0;-2.455,-1.3457,0;-1.1307,-5.4379,0;-2.0839,-5.1355,0;-1.8043,-2.6013,0;-1.5019,-1.6482,0;-.8282,-4.4848,0;-1.7814,-4.1823,0;-.5487,-1.9506,0;-.2233,-2.5784,0;-.5258,-3.5316,0;-1.479,-3.2291,0;.5,2.0426,0;-5.8177,-5.3575,0;-2.5835,.6556,0;
Duplicates	CHEMBL101929
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101929.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101929.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101929.sdf