CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185499 (2527287)

Formula C₃₉H₄₈N₂O₁₀S₂

MW 768.94

InChIKey YQQSOWXHTWNREV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 107

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 13

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.87

logP 4.5972

PSA 205.9

MR 210.019

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.15307

PM7_Total_Energy_ev -9114.57023

PM7_Electronic_Energy_ev -103751.00902

PM7_Dipole_Debye 7.22629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 694.15

PM7_COSMO_Volue_cubic_ang 875.38

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 7.497

PM7_Global_Hardness_ev 3.7485

PM7_Global_Softness_ev 0.2667733760170735

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -0.937125

PM7_Electrophilicity_ev 3.114986828064559

OPENEYE_Name [(1~{R},3~{S},4~{R},7~{R},8~{S},12~{S},13~{S})-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxy-phenyl)-17-methyl-11,16-dioxo-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0^{1,10}.0^{3,8}]heptadec-5-en-4-yl] (2~{E},4~{E})-5-[(1~{S},2~{S},4~{a}~{R},6~{S},8~{R},8~{a}~{S})-2,6,8-trimethyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]penta-2,4-dienoate

SMILES c1cc(c(c(c1C2C3C(=O)N4C(C(=O)N3C)(CC5(C(C=CC(C5O4)O)OC(=O)C=CC=CC6C(C=CC7C6C(CC(C7)C)C)C)O)SS2)O)OC)OC

Canonical_SMILES COc1ccc(c(c1OC)O)[C@@H]1SS[C@@]23N(C(=O)[C@@H]1N(C)C2=O)O[C@@H]1[C@@](C3)(O)[C@@H](C=C[C@H]1O)OC(=O)/C=C/C=C/[C@H]1[C@@H](C)C=C[C@@H]2[C@@H]1[C@H](C)C[C@@H](C2)C

InChI 1/C39H48N2O10S2/c1-20-17-22(3)30-23(18-20)12-11-21(2)24(30)9-7-8-10-29(43)50-28-16-14-26(42)35-38(28,47)19-39-37(46)40(4)31(36(45)41(39)51-35)34(52-53-39)25-13-15-27(48-5)33(49-6)32(25)44/h7-16,20-24,26,28,30-31,34-35,42,44,47H,17-19H2,1-6H3

InChI_3D 1S/C39H48N2O10S2/c1-20-17-22(3)30-23(18-20)12-11-21(2)24(30)9-7-8-10-29(43)50-28-16-14-26(42)35-38(28,47)19-39-37(46)40(4)31(36(45)41(39)51-35)34(52-53-39)25-13-15-27(48-5)33(49-6)32(25)44/h7-16,20-24,26,28,30-31,34-35,42,44,47H,17-19H2,1-6H3/b9-7+,10-8+/t20-,21-,22+,23-,24-,26+,28+,30-,31+,34-,35-,38-,39+/m0/s1

AuxInfo 1/0/N:35,34,36,37,38,39,15,13,16,14,8,7,1,9,2,10,19,18,20,29,23,30,22,27,3,24,4,25,17,28,26,5,6,21,31,11,12,33,32,40,41,47,44,46,42,43,48,49,50,51,45,52,53/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;;;;w13;s13;w15;s14;;;;s3;s7s18;s8;s9;s10;s11s21;s16s23;s22s27;s18s19;s19s28;s24;s12s20;s20s25s31;s23;s29;s30;;;;s12s26s37;s11s32;d11;d12;d17;s31s41;s5;s24;s33;s4s38;s6s39;s17s25;s21;s32s52;s1;s2;s7;s8;s9;s10;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s46;s47;s48;/rC:7.803,1.113,0;8.444,.3454,0;8.1419,2.0539,0;9.4338,.5204,0;9.1317,2.2289,0;9.7827,1.4631,0;.8679,-1.5035,0;0,-1.0057,0;2.3832,7.4895,0;1.7419,6.7222,0;6.0263,5.0962,0;4.7437,3.5616,0;-.5636,3.5514,0;-.2234,4.4917,0;.0806,2.7866,0;-.2596,1.8462,0;.7611,4.6673,0;2.6038,-1.5046,0;3.4735,.0022,0;3.4147,4.6724,0;7.0144,3.3923,0;1.7371,-1.0057,0;;3.3684,7.3177,0;2.0857,5.7832,0;6.3701,4.1571,0;.8679,.5078,0;1.7358,0,0;3.4748,-1.0035,0;2.6012,.5067,0;3.7122,6.3787,0;4.3999,4.5006,0;3.0709,5.6114,0;-.9845,-.1755,0;5.1981,-.699,0;3.2428,1.2737,0;6.3305,1.7465,0;9.7303,-1.186,0;11.4106,.8715,0;5.7288,3.3898,0;5.0412,5.2679,0;6.6676,5.8634,0;4.1024,2.7943,0;1.4053,3.9025,0;4.6973,6.2069,0;9.7246,3.8754,0;4.3528,7.4933,0;2.727,6.5504,0;10.0747,-.2472,0;10.7674,1.6372,0;1.1013,5.6076,0;7.7792,4.0366,0;8.7196,3.6964,0;7.3106,1.026,0;8.2725,-.1243,0;.8677,-2.0035,0;-.4327,-1.2563,0;2.2113,7.959,0;1.2493,6.8081,0;-1.0559,3.4636,0;-.5455,4.8741,0;.5729,2.8743,0;-.7518,1.7584,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;2.9225,4.5846,0;3.4157,4.1724,0;6.632,3.0702,0;1.3044,-.7552,0;-.1728,.4692,0;3.3674,7.8177,0;2.0867,5.2832,0;6.8027,4.408,0;1.19,.8902,0;2.1697,-.2484,0;3.6455,-1.4734,0;2.2783,.8885,0;3.8841,5.9092,0;-1.0722,.3167,0;-.8967,-.6678,0;-1.4767,-.2633,0;5.1111,-.2066,0;5.2851,-1.1914,0;5.6905,-.612,0;3.6263,.9529,0;2.8593,1.5945,0;3.5636,1.6572,0;5.861,1.5746,0;6.8,1.9185,0;6.5024,1.277,0;9.2609,-1.0139,0;10.1998,-1.3582,0;9.5582,-1.6555,0;11.0277,.5499,0;11.7934,1.193,0;11.7322,.4886,0;10.2167,3.964,0;4.5229,7.9634,0;3.0477,6.9341,0;

Duplicates CHEMBL5185499

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185499.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185499.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185499.sdf

Formula	C₃₉H₄₈N₂O₁₀S₂
MW	768.94
InChIKey	YQQSOWXHTWNREV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	107
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	13
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.87
logP	4.5972
PSA	205.9
MR	210.019
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.15307
PM7_Total_Energy_ev	-9114.57023
PM7_Electronic_Energy_ev	-103751.00902
PM7_Dipole_Debye	7.22629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	694.15
PM7_COSMO_Volue_cubic_ang	875.38
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	7.497
PM7_Global_Hardness_ev	3.7485
PM7_Global_Softness_ev	0.2667733760170735
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-0.937125
PM7_Electrophilicity_ev	3.114986828064559
OPENEYE_Name	[(1~{R},3~{S},4~{R},7~{R},8~{S},12~{S},13~{S})-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxy-phenyl)-17-methyl-11,16-dioxo-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.0^{1,10}.0^{3,8}]heptadec-5-en-4-yl] (2~{E},4~{E})-5-[(1~{S},2~{S},4~{a}~{R},6~{S},8~{R},8~{a}~{S})-2,6,8-trimethyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]penta-2,4-dienoate
SMILES	c1cc(c(c(c1C2C3C(=O)N4C(C(=O)N3C)(CC5(C(C=CC(C5O4)O)OC(=O)C=CC=CC6C(C=CC7C6C(CC(C7)C)C)C)O)SS2)O)OC)OC
Canonical_SMILES	COc1ccc(c(c1OC)O)[C@@H]1SS[C@@]23N(C(=O)[C@@H]1N(C)C2=O)O[C@@H]1[C@@](C3)(O)[C@@H](C=C[C@H]1O)OC(=O)/C=C/C=C/[C@H]1[C@@H](C)C=C[C@@H]2[C@@H]1[C@H](C)C[C@@H](C2)C
InChI	1/C39H48N2O10S2/c1-20-17-22(3)30-23(18-20)12-11-21(2)24(30)9-7-8-10-29(43)50-28-16-14-26(42)35-38(28,47)19-39-37(46)40(4)31(36(45)41(39)51-35)34(52-53-39)25-13-15-27(48-5)33(49-6)32(25)44/h7-16,20-24,26,28,30-31,34-35,42,44,47H,17-19H2,1-6H3
InChI_3D	1S/C39H48N2O10S2/c1-20-17-22(3)30-23(18-20)12-11-21(2)24(30)9-7-8-10-29(43)50-28-16-14-26(42)35-38(28,47)19-39-37(46)40(4)31(36(45)41(39)51-35)34(52-53-39)25-13-15-27(48-5)33(49-6)32(25)44/h7-16,20-24,26,28,30-31,34-35,42,44,47H,17-19H2,1-6H3/b9-7+,10-8+/t20-,21-,22+,23-,24-,26+,28+,30-,31+,34-,35-,38-,39+/m0/s1
AuxInfo	1/0/N:35,34,36,37,38,39,15,13,16,14,8,7,1,9,2,10,19,18,20,29,23,30,22,27,3,24,4,25,17,28,26,5,6,21,31,11,12,33,32,40,41,47,44,46,42,43,48,49,50,51,45,52,53/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;;;;w13;s13;w15;s14;;;;s3;s7s18;s8;s9;s10;s11s21;s16s23;s22s27;s18s19;s19s28;s24;s12s20;s20s25s31;s23;s29;s30;;;;s12s26s37;s11s32;d11;d12;d17;s31s41;s5;s24;s33;s4s38;s6s39;s17s25;s21;s32s52;s1;s2;s7;s8;s9;s10;s13;s14;s15;s16;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s46;s47;s48;/rC:7.803,1.113,0;8.444,.3454,0;8.1419,2.0539,0;9.4338,.5204,0;9.1317,2.2289,0;9.7827,1.4631,0;.8679,-1.5035,0;0,-1.0057,0;2.3832,7.4895,0;1.7419,6.7222,0;6.0263,5.0962,0;4.7437,3.5616,0;-.5636,3.5514,0;-.2234,4.4917,0;.0806,2.7866,0;-.2596,1.8462,0;.7611,4.6673,0;2.6038,-1.5046,0;3.4735,.0022,0;3.4147,4.6724,0;7.0144,3.3923,0;1.7371,-1.0057,0;;3.3684,7.3177,0;2.0857,5.7832,0;6.3701,4.1571,0;.8679,.5078,0;1.7358,0,0;3.4748,-1.0035,0;2.6012,.5067,0;3.7122,6.3787,0;4.3999,4.5006,0;3.0709,5.6114,0;-.9845,-.1755,0;5.1981,-.699,0;3.2428,1.2737,0;6.3305,1.7465,0;9.7303,-1.186,0;11.4106,.8715,0;5.7288,3.3898,0;5.0412,5.2679,0;6.6676,5.8634,0;4.1024,2.7943,0;1.4053,3.9025,0;4.6973,6.2069,0;9.7246,3.8754,0;4.3528,7.4933,0;2.727,6.5504,0;10.0747,-.2472,0;10.7674,1.6372,0;1.1013,5.6076,0;7.7792,4.0366,0;8.7196,3.6964,0;7.3106,1.026,0;8.2725,-.1243,0;.8677,-2.0035,0;-.4327,-1.2563,0;2.2113,7.959,0;1.2493,6.8081,0;-1.0559,3.4636,0;-.5455,4.8741,0;.5729,2.8743,0;-.7518,1.7584,0;2.925,-1.8878,0;2.2825,-1.8877,0;3.6445,.472,0;3.966,-.0843,0;2.9225,4.5846,0;3.4157,4.1724,0;6.632,3.0702,0;1.3044,-.7552,0;-.1728,.4692,0;3.3674,7.8177,0;2.0867,5.2832,0;6.8027,4.408,0;1.19,.8902,0;2.1697,-.2484,0;3.6455,-1.4734,0;2.2783,.8885,0;3.8841,5.9092,0;-1.0722,.3167,0;-.8967,-.6678,0;-1.4767,-.2633,0;5.1111,-.2066,0;5.2851,-1.1914,0;5.6905,-.612,0;3.6263,.9529,0;2.8593,1.5945,0;3.5636,1.6572,0;5.861,1.5746,0;6.8,1.9185,0;6.5024,1.277,0;9.2609,-1.0139,0;10.1998,-1.3582,0;9.5582,-1.6555,0;11.0277,.5499,0;11.7934,1.193,0;11.7322,.4886,0;10.2167,3.964,0;4.5229,7.9634,0;3.0477,6.9341,0;
Duplicates	CHEMBL5185499
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185499.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185499.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185499.sdf