CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109658_m2_s0_t0 (10390)

Formula C₄₄H₄₆N₃O₁₇S

MW 920.92

InChIKey IBTXWBPXTCOCFI-SLOODMCRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 112

Number_Heavy_Atoms 65

Number_Rings 8

Number_Bonds 119

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 20

HB_Donor 8

HB_Acceptor 13

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -1.15

logP 0.1017

PSA 330.39

MR 226.035

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -617.02958

PM7_Total_Energy_ev -11781.29559

PM7_Electronic_Energy_ev -139047.1341

PM7_Dipole_Debye 31.78508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.477

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 812.56

PM7_COSMO_Volue_cubic_ang 1019.62

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 5.477

PM7_Energy_Gap_ev 4.423

PM7_Global_Hardness_ev 2.2115

PM7_Global_Softness_ev 0.4521817770743839

PM7_Chemical_Potential_ev -3.2655

PM7_Electronigativity_ev 3.2655

PM7_Back_Donation_Energy_ev -0.552875

PM7_Electrophilicity_ev 2.410917985530183

OPENEYE_Name (6~{R},7~{R})-3-[[(2~{R},3~{R},4~{R},6~{R})-6-[[(1~{S},3~{S},4~{a}~{R},5~{R},12~{S},12~{a}~{S})-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4,4~{a},5,12,12~{a}-hexahydro-1~{H}-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES c1ccc(cc1)CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])COC(=O)NC4CC(OC(C4O)C)OC5CC(CC6C5C(C7=C(C6O)C(=O)c8cccc(c8C7=O)OC)O)(C(=O)CO)O

Canonical_SMILES OCC(=O)[C@@]1(O)C[C@H](O[C@@H]2O[C@H](C)[C@@H]([C@@H](C2)NC(=O)OCC2=C(C(=O)O)N3[C@H](SC2)[C@@H](C3=O)NC(=O)Cc2ccccc2)O)[C@H]2[C@@H](C1)[C@@H](O)C1=C([C@H]2O)C(=O)c2c(C1=O)cccc2OC

InChI 1/C44H47N3O17S/c1-18-35(51)23(45-43(59)62-16-20-17-65-41-33(40(56)47(41)34(20)42(57)58)46-27(50)11-19-7-4-3-5-8-19)12-28(63-18)64-25-14-44(60,26(49)15-48)13-22-30(25)39(55)32-31(37(22)53)36(52)21-9-6-10-24(61-2)29(21)38(32)54/h3-10,18,22-23,25,28,30,33,35,37,39,41,48,51,53,55,60H,11-17H2,1-2H3,(H,45,59)(H,46,50)(H,57,58)/p-1/fC44H46N3O17S/h45-46H/q-1

InChI_3D 1S/C44H47N3O17S/c1-18-35(51)23(45-43(59)62-16-20-17-65-41-33(40(56)47(41)34(20)42(57)58)46-27(50)11-19-7-4-3-5-8-19)12-28(63-18)64-25-14-44(60,26(49)15-48)13-22-30(25)39(55)32-31(37(22)53)36(52)21-9-6-10-24(61-2)29(21)38(32)54/h3-10,18,22-23,25,28,30,33,35,37,39,41,48,51,53,55,60H,11-17H2,1-2H3,(H,45,59)(H,46,50)(H,57,58)/t18-,22-,23-,25+,28+,30-,33-,35+,37-,39+,41-,44+/m1/s1

AuxInfo 1/1/N:40,41,1,2,3,4,6,7,5,8,42,26,25,27,44,43,24,36,11,18,9,31,33,12,34,21,22,38,10,32,15,16,30,17,35,13,28,14,29,19,37,20,23,39,47,46,45,61,53,54,59,49,57,50,58,51,48,52,55,60,62,63,56,64,65/E:(4,5)(7,8)(57,58)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;s9;s10;s13;s14d15;;d17;;s17;;;;s18;;;;s15;s16;s19;s25s28;s29s31;s26;s27s32;s33;s35;s30;s26;s21s25s27;s36;;s11s22;s18;s21;s17s19s37;s22s30;s23s33;s20;d13;d14;d19;d20;d21;d22;d23;s36s38;s28;s29;s35;s39;s44;s12s41;s23s43;s34s38;s24s37;s1;s2;s3;s4;s5;s6;s7;s8;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s46;s47;s57;s58;s59;s60;s61;/rC:-8.2533,1.8718,0;-7.7558,1.0043,0;-7.7558,2.7393,0;11.0087,-2.8926,0;10.8479,-3.8852,0;-6.7506,1.0043,0;-6.7506,2.7393,0;10.2331,-2.2525,0;9.9039,-4.2314,0;9.1274,-3.5923,0;-6.2429,1.8718,0;9.2967,-2.6051,0;9.7439,-5.2214,0;8.191,-3.9433,0;8.7995,-5.573,0;8.0219,-4.9317,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;7.4535,-9.7694,0;-4.2429,1.8718,0;1.5116,-2.6094,0;.0001,1.0055,0;7.5246,-7.9088,0;2.6505,-5.6325,0;5.8009,-7.6099,0;8.6382,-6.5653,0;7.0827,-5.2826,0;-2.7429,1.0058,0;7.6913,-6.9169,0;6.9167,-6.2713,0;1.8829,-4.9915,0;5.9754,-6.6174,0;.942,-5.3303,0;.7669,-6.3201,0;-1.7374,1.0058,0;2.4754,-6.6223,0;6.5755,-8.2555,0;.2631,-7.1839,0;8.6915,-.9822,0;-5.2429,1.8718,0;1.5142,-.8773,0;6.9551,-10.6364,0;-1.7375,.0003,0;-3.7429,1.0058,0;1.0103,-3.4746,0;-.0079,-2.0011,0;10.5168,-5.8558,0;7.4203,-3.3061,0;-3.45,-.7068,0;-1.7399,-1.9985,0;8.4535,-9.7674,0;-3.7429,2.7379,0;2.5116,-2.6109,0;1.5327,-6.9712,0;9.6381,-6.5542,0;6.0828,-5.2909,0;-.808,-5.3276,0;5.2379,-9.3839,0;6.4568,-11.5033,0;8.5256,-1.9683,0;1.0129,-1.7426,0;4.2254,-6.6199,0;-.8713,1.5112,0;-8.7533,1.8718,0;-8.0064,.5717,0;-8.0064,3.172,0;11.4766,-2.7164,0;11.2336,-4.2034,0;-6.5019,.5706,0;-6.5019,3.1731,0;10.3151,-1.7593,0;.1718,1.4751,0;.4924,.9183,0;8.0246,-7.9059,0;7.6131,-8.4009,0;2.8999,-5.1991,0;3.1204,-5.8033,0;5.5519,-8.0435,0;5.3308,-7.4396,0;8.7293,-7.0569,0;6.9918,-4.791,0;-2.7429,1.5058,0;7.2224,-7.0906,0;7.3856,-6.0976,0;2.2658,-4.6699,0;5.8874,-6.1252,0;.8564,-4.8377,0;.2975,-6.1479,0;-1.8679,1.4885,0;2.5639,-7.1144,0;.6949,-7.4358,0;-.1688,-6.9319,0;.0111,-7.6158,0;9.1846,-1.0651,0;8.1984,-.8993,0;8.7745,-.4891,0;-5.2429,1.3718,0;-5.2429,2.3718,0;1.9468,-1.128,0;1.7649,-.4447,0;6.5216,-10.3872,0;7.3886,-10.8855,0;-3.9929,.5728,0;.5103,-3.4739,0;9.8929,-6.9844,0;5.8292,-4.86,0;-1.0573,-4.8942,0;4.7676,-9.2141,0;5.9568,-11.5043,0;

Duplicates CHEMBL109658_m2_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109658_m2_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109658_m2_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109658_m2_s0_t0.sdf

Formula	C₄₄H₄₆N₃O₁₇S
MW	920.92
InChIKey	IBTXWBPXTCOCFI-SLOODMCRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	112
Number_Heavy_Atoms	65
Number_Rings	8
Number_Bonds	119
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	20
HB_Donor	8
HB_Acceptor	13
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-1.15
logP	0.1017
PSA	330.39
MR	226.035
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-617.02958
PM7_Total_Energy_ev	-11781.29559
PM7_Electronic_Energy_ev	-139047.1341
PM7_Dipole_Debye	31.78508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.477
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	812.56
PM7_COSMO_Volue_cubic_ang	1019.62
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	5.477
PM7_Energy_Gap_ev	4.423
PM7_Global_Hardness_ev	2.2115
PM7_Global_Softness_ev	0.4521817770743839
PM7_Chemical_Potential_ev	-3.2655
PM7_Electronigativity_ev	3.2655
PM7_Back_Donation_Energy_ev	-0.552875
PM7_Electrophilicity_ev	2.410917985530183
OPENEYE_Name	(6~{R},7~{R})-3-[[(2~{R},3~{R},4~{R},6~{R})-6-[[(1~{S},3~{S},4~{a}~{R},5~{R},12~{S},12~{a}~{S})-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4,4~{a},5,12,12~{a}-hexahydro-1~{H}-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]carbamoyloxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	c1ccc(cc1)CC(=O)NC2C(=O)N3C2SCC(=C3C(=O)[O-])COC(=O)NC4CC(OC(C4O)C)OC5CC(CC6C5C(C7=C(C6O)C(=O)c8cccc(c8C7=O)OC)O)(C(=O)CO)O
Canonical_SMILES	OCC(=O)[C@@]1(O)C[C@H](O[C@@H]2O[C@H](C)[C@@H]([C@@H](C2)NC(=O)OCC2=C(C(=O)O)N3[C@H](SC2)[C@@H](C3=O)NC(=O)Cc2ccccc2)O)[C@H]2[C@@H](C1)[C@@H](O)C1=C([C@H]2O)C(=O)c2c(C1=O)cccc2OC
InChI	1/C44H47N3O17S/c1-18-35(51)23(45-43(59)62-16-20-17-65-41-33(40(56)47(41)34(20)42(57)58)46-27(50)11-19-7-4-3-5-8-19)12-28(63-18)64-25-14-44(60,26(49)15-48)13-22-30(25)39(55)32-31(37(22)53)36(52)21-9-6-10-24(61-2)29(21)38(32)54/h3-10,18,22-23,25,28,30,33,35,37,39,41,48,51,53,55,60H,11-17H2,1-2H3,(H,45,59)(H,46,50)(H,57,58)/p-1/fC44H46N3O17S/h45-46H/q-1
InChI_3D	1S/C44H47N3O17S/c1-18-35(51)23(45-43(59)62-16-20-17-65-41-33(40(56)47(41)34(20)42(57)58)46-27(50)11-19-7-4-3-5-8-19)12-28(63-18)64-25-14-44(60,26(49)15-48)13-22-30(25)39(55)32-31(37(22)53)36(52)21-9-6-10-24(61-2)29(21)38(32)54/h3-10,18,22-23,25,28,30,33,35,37,39,41,48,51,53,55,60H,11-17H2,1-2H3,(H,45,59)(H,46,50)(H,57,58)/t18-,22-,23-,25+,28+,30-,33-,35+,37-,39+,41-,44+/m1/s1
AuxInfo	1/1/N:40,41,1,2,3,4,6,7,5,8,42,26,25,27,44,43,24,36,11,18,9,31,33,12,34,21,22,38,10,32,15,16,30,17,35,13,28,14,29,19,37,20,23,39,47,46,45,61,53,54,59,49,57,50,58,51,48,52,55,60,62,63,56,64,65/E:(4,5)(7,8)(57,58)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;s9;s10;s13;s14d15;;d17;;s17;;;;s18;;;;s15;s16;s19;s25s28;s29s31;s26;s27s32;s33;s35;s30;s26;s21s25s27;s36;;s11s22;s18;s21;s17s19s37;s22s30;s23s33;s20;d13;d14;d19;d20;d21;d22;d23;s36s38;s28;s29;s35;s39;s44;s12s41;s23s43;s34s38;s24s37;s1;s2;s3;s4;s5;s6;s7;s8;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s46;s47;s57;s58;s59;s60;s61;/rC:-8.2533,1.8718,0;-7.7558,1.0043,0;-7.7558,2.7393,0;11.0087,-2.8926,0;10.8479,-3.8852,0;-6.7506,1.0043,0;-6.7506,2.7393,0;10.2331,-2.2525,0;9.9039,-4.2314,0;9.1274,-3.5923,0;-6.2429,1.8718,0;9.2967,-2.6051,0;9.7439,-5.2214,0;8.191,-3.9433,0;8.7995,-5.573,0;8.0219,-4.9317,0;-.8716,-.4998,0;;-2.7429,.0003,0;-.8731,-1.4998,0;7.4535,-9.7694,0;-4.2429,1.8718,0;1.5116,-2.6094,0;.0001,1.0055,0;7.5246,-7.9088,0;2.6505,-5.6325,0;5.8009,-7.6099,0;8.6382,-6.5653,0;7.0827,-5.2826,0;-2.7429,1.0058,0;7.6913,-6.9169,0;6.9167,-6.2713,0;1.8829,-4.9915,0;5.9754,-6.6174,0;.942,-5.3303,0;.7669,-6.3201,0;-1.7374,1.0058,0;2.4754,-6.6223,0;6.5755,-8.2555,0;.2631,-7.1839,0;8.6915,-.9822,0;-5.2429,1.8718,0;1.5142,-.8773,0;6.9551,-10.6364,0;-1.7375,.0003,0;-3.7429,1.0058,0;1.0103,-3.4746,0;-.0079,-2.0011,0;10.5168,-5.8558,0;7.4203,-3.3061,0;-3.45,-.7068,0;-1.7399,-1.9985,0;8.4535,-9.7674,0;-3.7429,2.7379,0;2.5116,-2.6109,0;1.5327,-6.9712,0;9.6381,-6.5542,0;6.0828,-5.2909,0;-.808,-5.3276,0;5.2379,-9.3839,0;6.4568,-11.5033,0;8.5256,-1.9683,0;1.0129,-1.7426,0;4.2254,-6.6199,0;-.8713,1.5112,0;-8.7533,1.8718,0;-8.0064,.5717,0;-8.0064,3.172,0;11.4766,-2.7164,0;11.2336,-4.2034,0;-6.5019,.5706,0;-6.5019,3.1731,0;10.3151,-1.7593,0;.1718,1.4751,0;.4924,.9183,0;8.0246,-7.9059,0;7.6131,-8.4009,0;2.8999,-5.1991,0;3.1204,-5.8033,0;5.5519,-8.0435,0;5.3308,-7.4396,0;8.7293,-7.0569,0;6.9918,-4.791,0;-2.7429,1.5058,0;7.2224,-7.0906,0;7.3856,-6.0976,0;2.2658,-4.6699,0;5.8874,-6.1252,0;.8564,-4.8377,0;.2975,-6.1479,0;-1.8679,1.4885,0;2.5639,-7.1144,0;.6949,-7.4358,0;-.1688,-6.9319,0;.0111,-7.6158,0;9.1846,-1.0651,0;8.1984,-.8993,0;8.7745,-.4891,0;-5.2429,1.3718,0;-5.2429,2.3718,0;1.9468,-1.128,0;1.7649,-.4447,0;6.5216,-10.3872,0;7.3886,-10.8855,0;-3.9929,.5728,0;.5103,-3.4739,0;9.8929,-6.9844,0;5.8292,-4.86,0;-1.0573,-4.8942,0;4.7676,-9.2141,0;5.9568,-11.5043,0;
Duplicates	CHEMBL109658_m2_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109658_m2_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109658_m2_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109658_m2_s0_t0.sdf