CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186382_s0 (2528232)

Formula C₄₀H₅₄N₂O₁₃

MW 770.87

InChIKey GOLOMPYNRYQBCP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 112

Rotat_Bonds 25

Unbranched_Chain 10

Chiral_Centers 9

ONatoms 15

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 1.17

logP 2.4074

PSA 232.71

MR 200.168

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -498.16426

PM7_Total_Energy_ev -9852.09832

PM7_Electronic_Energy_ev -129310.79685

PM7_Dipole_Debye 5.66924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 609.66

PM7_COSMO_Volue_cubic_ang 966.8

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 2.9534989853646536

OPENEYE_Name ~{N}-[(2~{E},6~{E},8~{E},11~{S})-11-[4-[(2~{S})-2-[(3~{S},4~{S})-4,8-dihydroxy-7-methyl-1-oxo-isochroman-3-yl]propyl]oxazol-2-yl]-11-hydroxy-12-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-dodeca-2,6,8-trienyl]-~{N},3-dimethyl-but-2-enamide

SMILES c1cc(c(c2c1C(C(OC2=O)C(C)Cc3coc(n3)C(CC=CC=CCCC=CCN(C(=O)C=C(C)C)C)(COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@](c2occ(n2)C[C@@H]([C@@H]2OC(=O)c3c([C@@H]2O)ccc(c3O)C)C)(C/C=C/C=C/CC/C=C/CN(C(=O)C=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C40H54N2O13/c1-23(2)18-29(44)42(5)17-13-11-9-7-6-8-10-12-16-40(51,22-53-38-35(49)34(48)33(47)28(20-43)54-38)39-41-26(21-52-39)19-25(4)36-32(46)27-15-14-24(3)31(45)30(27)37(50)55-36/h6,8,10-15,18,21,25,28,32-36,38,43,45-49,51H,7,9,16-17,19-20,22H2,1-5H3

InChI_3D 1S/C40H54N2O13/c1-23(2)18-29(44)42(5)17-13-11-9-7-6-8-10-12-16-40(51,22-53-38-35(49)34(48)33(47)28(20-43)54-38)39-41-26(21-52-39)19-25(4)36-32(46)27-15-14-24(3)31(45)30(27)37(50)55-36/h6,8,10-15,18,21,25,28,32-36,38,43,45-49,51H,7,9,16-17,19-20,22H2,1-5H3/b8-6+,12-10+,13-11+/t25-,28+,32-,33+,34-,35+,36-,38+,40-/m0/s1

AuxInfo 1/0/N:28,29,27,30,31,14,33,11,35,12,16,15,17,2,1,34,36,13,32,37,3,38,18,6,39,8,5,25,19,4,7,20,22,21,23,24,10,26,9,40,41,42,53,44,48,49,51,50,52,43,54,45,55,47,46/E:(1,2)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;s2;s4d6;d3;;s4;;s11;;w11;w12;;w16;d13;s13;s5;;s21;s21;s20;s22;s23;s6;s18;s18;;;s8;s14;s15;s16s33;s17;s25;;s24s30s32;s9s34s38;s8d9;s19s31s36;d10;d19;s3s9;s10s24;s25s26;s7;s20;s21;s22;s23;s37;s40;s26s38;s1;s2;s3;s11;s12;s13;s14;s15;s16;s17;s20;s21;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;s38;s39;s48;s49;s50;s51;s52;s53;s54;/rC:-3.3616,-4.5466,0;-3.2982,-5.5452,0;-.3065,.9519,0;-1.6287,-4.4304,0;-2.5328,-3.987,0;-2.3959,-5.9892,0;-1.5567,-5.4348,0;;1.3131,.9519,0;-.7923,-3.8748,0;2.5177,-2.337,0;2.21,-1.3855,0;6.0122,-7.5128,0;3.4956,-2.5462,0;2.8801,-.6433,0;4.4188,-5.4006,0;3.7487,-6.1429,0;6.9901,-7.722,0;5.3421,-8.255,0;-2.6005,-2.9878,0;.5348,5.6504,0;-.3519,5.1881,0;1.3817,5.1184,0;-1.7666,-2.4247,0;-.3923,4.1837,0;1.3413,4.1141,0;-2.3326,-6.9872,0;7.6602,-6.9797,0;7.2978,-8.6734,0;-1.986,-1.0276,0;3.6941,-8.7881,0;-.5889,-.8082,0;3.8033,-3.4977,0;2.5723,.3082,0;4.1111,-4.4491,0;4.0565,-7.0943,0;-.7754,3.26,0;1.9568,2.2111,0;-1.1777,-1.6165,0;2.2646,1.2597,0;1.0014,0,0;4.3642,-8.0458,0;.1049,-4.3165,0;5.6499,-9.2065,0;.5007,1.5426,0;-.8625,-2.8682,0;.4541,3.6416,0;-.6596,-5.8767,0;-3.3118,-1.3889,0;1.7114,6.9458,0;-.8807,6.8563,0;3.0918,4.7472,0;-1.1585,2.3363,0;3.216,1.5674,0;1.6491,3.1626,0;-3.8103,-4.326,0;-3.7141,-5.8227,0;-.7821,1.1062,0;2.1827,-2.7081,0;1.721,-1.2809,0;5.8583,-7.037,0;3.8306,-2.1751,0;3.369,-.7479,0;4.9078,-5.5052,0;3.2598,-6.0383,0;-3.0858,-3.1082,0;.2295,6.0463,0;-.8475,5.1216,0;1.5705,5.5814,0;-2.1138,-2.0649,0;-.8806,4.2912,0;1.8367,4.182,0;-1.8336,-6.9556,0;-2.8316,-7.0189,0;-2.301,-7.4862,0;7.2891,-6.6446,0;8.0313,-7.3148,0;7.9953,-6.6086,0;7.7736,-8.5195,0;6.8221,-8.8273,0;7.4517,-9.1492,0;-1.6915,-.6235,0;-2.2804,-1.4317,0;-2.3901,-.7332,0;4.0652,-9.1231,0;3.323,-8.453,0;3.3591,-9.1592,0;-.1847,-1.1027,0;-.993,-.5138,0;4.2791,-3.3438,0;3.3276,-3.6516,0;3.0481,.4621,0;2.0966,.1543,0;3.6354,-4.603,0;4.5868,-4.2953,0;4.5322,-6.9405,0;3.5807,-7.2482,0;-1.2373,3.4516,0;-.3136,3.0685,0;2.4325,2.365,0;1.4811,2.0572,0;-.7736,-1.9109,0;-.6267,-6.3756,0;-3.809,-1.3364,0;1.5589,7.422,0;-1.369,6.9638,0;3.428,5.1174,0;-1.6543,2.2713,0;3.5872,1.2324,0;

Duplicates CHEMBL5186382_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186382_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186382_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186382_s0.sdf

Formula	C₄₀H₅₄N₂O₁₃
MW	770.87
InChIKey	GOLOMPYNRYQBCP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	112
Rotat_Bonds	25
Unbranched_Chain	10
Chiral_Centers	9
ONatoms	15
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	1.17
logP	2.4074
PSA	232.71
MR	200.168
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-498.16426
PM7_Total_Energy_ev	-9852.09832
PM7_Electronic_Energy_ev	-129310.79685
PM7_Dipole_Debye	5.66924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	609.66
PM7_COSMO_Volue_cubic_ang	966.8
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	2.9534989853646536
OPENEYE_Name	~{N}-[(2~{E},6~{E},8~{E},11~{S})-11-[4-[(2~{S})-2-[(3~{S},4~{S})-4,8-dihydroxy-7-methyl-1-oxo-isochroman-3-yl]propyl]oxazol-2-yl]-11-hydroxy-12-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-dodeca-2,6,8-trienyl]-~{N},3-dimethyl-but-2-enamide
SMILES	c1cc(c(c2c1C(C(OC2=O)C(C)Cc3coc(n3)C(CC=CC=CCCC=CCN(C(=O)C=C(C)C)C)(COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@](c2occ(n2)C[C@@H]([C@@H]2OC(=O)c3c([C@@H]2O)ccc(c3O)C)C)(C/C=C/C=C/CC/C=C/CN(C(=O)C=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C40H54N2O13/c1-23(2)18-29(44)42(5)17-13-11-9-7-6-8-10-12-16-40(51,22-53-38-35(49)34(48)33(47)28(20-43)54-38)39-41-26(21-52-39)19-25(4)36-32(46)27-15-14-24(3)31(45)30(27)37(50)55-36/h6,8,10-15,18,21,25,28,32-36,38,43,45-49,51H,7,9,16-17,19-20,22H2,1-5H3
InChI_3D	1S/C40H54N2O13/c1-23(2)18-29(44)42(5)17-13-11-9-7-6-8-10-12-16-40(51,22-53-38-35(49)34(48)33(47)28(20-43)54-38)39-41-26(21-52-39)19-25(4)36-32(46)27-15-14-24(3)31(45)30(27)37(50)55-36/h6,8,10-15,18,21,25,28,32-36,38,43,45-49,51H,7,9,16-17,19-20,22H2,1-5H3/b8-6+,12-10+,13-11+/t25-,28+,32-,33+,34-,35+,36-,38+,40-/m0/s1
AuxInfo	1/0/N:28,29,27,30,31,14,33,11,35,12,16,15,17,2,1,34,36,13,32,37,3,38,18,6,39,8,5,25,19,4,7,20,22,21,23,24,10,26,9,40,41,42,53,44,48,49,51,50,52,43,54,45,55,47,46/E:(1,2)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;s2;s4d6;d3;;s4;;s11;;w11;w12;;w16;d13;s13;s5;;s21;s21;s20;s22;s23;s6;s18;s18;;;s8;s14;s15;s16s33;s17;s25;;s24s30s32;s9s34s38;s8d9;s19s31s36;d10;d19;s3s9;s10s24;s25s26;s7;s20;s21;s22;s23;s37;s40;s26s38;s1;s2;s3;s11;s12;s13;s14;s15;s16;s17;s20;s21;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;s38;s39;s48;s49;s50;s51;s52;s53;s54;/rC:-3.3616,-4.5466,0;-3.2982,-5.5452,0;-.3065,.9519,0;-1.6287,-4.4304,0;-2.5328,-3.987,0;-2.3959,-5.9892,0;-1.5567,-5.4348,0;;1.3131,.9519,0;-.7923,-3.8748,0;2.5177,-2.337,0;2.21,-1.3855,0;6.0122,-7.5128,0;3.4956,-2.5462,0;2.8801,-.6433,0;4.4188,-5.4006,0;3.7487,-6.1429,0;6.9901,-7.722,0;5.3421,-8.255,0;-2.6005,-2.9878,0;.5348,5.6504,0;-.3519,5.1881,0;1.3817,5.1184,0;-1.7666,-2.4247,0;-.3923,4.1837,0;1.3413,4.1141,0;-2.3326,-6.9872,0;7.6602,-6.9797,0;7.2978,-8.6734,0;-1.986,-1.0276,0;3.6941,-8.7881,0;-.5889,-.8082,0;3.8033,-3.4977,0;2.5723,.3082,0;4.1111,-4.4491,0;4.0565,-7.0943,0;-.7754,3.26,0;1.9568,2.2111,0;-1.1777,-1.6165,0;2.2646,1.2597,0;1.0014,0,0;4.3642,-8.0458,0;.1049,-4.3165,0;5.6499,-9.2065,0;.5007,1.5426,0;-.8625,-2.8682,0;.4541,3.6416,0;-.6596,-5.8767,0;-3.3118,-1.3889,0;1.7114,6.9458,0;-.8807,6.8563,0;3.0918,4.7472,0;-1.1585,2.3363,0;3.216,1.5674,0;1.6491,3.1626,0;-3.8103,-4.326,0;-3.7141,-5.8227,0;-.7821,1.1062,0;2.1827,-2.7081,0;1.721,-1.2809,0;5.8583,-7.037,0;3.8306,-2.1751,0;3.369,-.7479,0;4.9078,-5.5052,0;3.2598,-6.0383,0;-3.0858,-3.1082,0;.2295,6.0463,0;-.8475,5.1216,0;1.5705,5.5814,0;-2.1138,-2.0649,0;-.8806,4.2912,0;1.8367,4.182,0;-1.8336,-6.9556,0;-2.8316,-7.0189,0;-2.301,-7.4862,0;7.2891,-6.6446,0;8.0313,-7.3148,0;7.9953,-6.6086,0;7.7736,-8.5195,0;6.8221,-8.8273,0;7.4517,-9.1492,0;-1.6915,-.6235,0;-2.2804,-1.4317,0;-2.3901,-.7332,0;4.0652,-9.1231,0;3.323,-8.453,0;3.3591,-9.1592,0;-.1847,-1.1027,0;-.993,-.5138,0;4.2791,-3.3438,0;3.3276,-3.6516,0;3.0481,.4621,0;2.0966,.1543,0;3.6354,-4.603,0;4.5868,-4.2953,0;4.5322,-6.9405,0;3.5807,-7.2482,0;-1.2373,3.4516,0;-.3136,3.0685,0;2.4325,2.365,0;1.4811,2.0572,0;-.7736,-1.9109,0;-.6267,-6.3756,0;-3.809,-1.3364,0;1.5589,7.422,0;-1.369,6.9638,0;3.428,5.1174,0;-1.6543,2.2713,0;3.5872,1.2324,0;
Duplicates	CHEMBL5186382_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186382_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186382_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186382_s0.sdf