CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185253_p7 (2527015)

Formula C₄₈H₆₈N₃O₆

MW 783.08

InChIKey XDMZDNVQHFRLSA-JUYBEVDGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 125

Number_Heavy_Atoms 57

Number_Rings 8

Number_Bonds 132

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.6

logP 8.791

PSA 103.38

MR 231.561

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.61039

PM7_Total_Energy_ev -9137.44877

PM7_Electronic_Energy_ev -130939.86862

PM7_Dipole_Debye 22.86516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.093

PM7_LUMO_Energy_ev -4.004

PM7_COSMO_Area_square_ang 668.07

PM7_COSMO_Volue_cubic_ang 1008.04

PM7_Electron_Affinity_ev 4.004

PM7_Ionization_Energy_ev 11.093

PM7_Energy_Gap_ev 7.089

PM7_Global_Hardness_ev 3.5445

PM7_Global_Softness_ev 0.2821272393849626

PM7_Chemical_Potential_ev -7.5485

PM7_Electronigativity_ev 7.5485

PM7_Back_Donation_Energy_ev -0.886125

PM7_Electrophilicity_ev 8.037784207927775

OPENEYE_Name benzyl (1~{R},2~{S},5~{S},10~{S},14~{R},15~{R},22~{R},23~{R})-22-[[4-(4-ethylpiperazin-4-ium-1-yl)-4-oxo-butanoyl]oxymethyl]-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-11,17(21),18-triene-5-carboxylate

SMILES c1ccc(cc1)COC(=O)C23CCC4(C(=CCC5C4(CCC6C5(Cc7cnoc7C6(C)COC(=O)CCC(=O)N8CC[NH+](CC8)CC)C)C)C2CC(CC3)(C)C)C

Canonical_SMILES CC[N@@H+]1CCN(CC1)C(=O)CCC(=O)OC[C@]1(C)c2oncc2C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OCc1ccccc1)C)C

InChI 1/C48H67N3O6/c1-8-50-24-26-51(27-25-50)39(52)16-17-40(53)56-32-45(5)37-18-19-47(7)38(44(37,4)28-34-30-49-57-41(34)45)15-14-35-36-29-43(2,3)20-22-48(36,23-21-46(35,47)6)42(54)55-31-33-12-10-9-11-13-33/h9-14,30,36-38H,8,15-29,31-32H2,1-7H3/p+1/fC48H68N3O6/h50H/q+1

InChI_3D 1S/C48H67N3O6/c1-8-50-24-26-51(27-25-50)39(52)16-17-40(53)56-32-45(5)37-18-19-47(7)38(44(37,4)28-34-30-49-57-41(34)45)15-14-35-36-29-43(2,3)20-22-48(36,23-21-46(35,47)6)42(54)55-31-33-12-10-9-11-13-33/h9-14,30,36-38H,8,15-29,31-32H2,1-7H3/p+1/t36-,37+,38+,44-,45-,46+,47+,48-/m0/s1

AuxInfo 1/1/N:43,41,42,39,37,38,40,48,1,2,3,4,5,10,16,45,46,17,21,22,18,20,19,26,27,24,25,15,23,6,44,47,8,7,11,28,30,29,13,14,9,12,36,34,31,32,35,33,49,51,50,53,54,52,56,57,55/E:(2,3)(10,11)(12,13)(24,25)(26,27)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;;d10;;;;s7;s10;;;s18;;s17;s20;;;;s24;s25;s11s23;s16;s17;s9s30;s11s18;s12s19s20s28;s15s29s30;s21s29s32;s22s23;s31;s32;s34;s35;s36;s36;;s8;s13;s14s45;s31;s43;d6;s13s24s25;s26s27s48;d12;d13;d14;s9s49;s12s44;s14s47;s1;s2;s3;s4;s5;s6;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s51;/rC:10.9555,-8.0289,0;10.6162,-8.9696,0;10.315,-7.261,0;9.6263,-9.1441,0;9.325,-7.4355,0;-1.2423,-6.451,0;-.2429,-6.4859,0;8.9757,-8.378,0;.0991,-5.5462,0;2.3282,-9.5501,0;3.313,-9.3765,0;6.664,-9.665,0;.8674,-1.4976,0;3.4655,-2.9976,0;.3999,-7.252,0;1.6854,-8.7841,0;2.7115,-5.965,0;4.6399,-8.2631,0;5.2827,-9.0292,0;5.5834,-10.7349,0;3.3543,-6.731,0;5.2414,-11.6746,0;3.6138,-11.0822,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.9558,-10.1425,0;2.0275,-7.8444,0;1.7267,-6.1386,0;1.0839,-5.3726,0;3.6551,-8.4368,0;4.9406,-9.9689,0;1.3847,-7.0783,0;3.0123,-7.6707,0;4.2566,-11.8483,0;.4854,-3.7281,0;2.6702,-8.6104,0;2.3695,-6.9047,0;4.7357,-7.3668,0;4.8551,-13.4927,0;2.741,-12.7233,0;-.9043,3.6158,0;7.9909,-8.5516,0;1.7334,-1.9976,0;2.5994,-2.4976,0;2.5994,-4.4976,0;-.2601,2.851,0;-1.518,-5.4898,0;.8674,-.4976,0;.8674,1.5126,0;7.3068,-10.431,0;.0014,-1.9976,0;4.3315,-2.4976,0;-.6889,-4.9306,0;7.0061,-8.7253,0;3.4655,-3.9976,0;11.4479,-7.9421,0;10.9382,-9.3522,0;10.4866,-6.7914,0;9.4567,-9.6145,0;9.0048,-7.0515,0;-1.5501,-6.845,0;2.1572,-10.02,0;.5709,-7.7218,0;-.0331,-7.502,0;1.364,-9.1671,0;1.2524,-8.5341,0;2.5405,-5.4951,0;3.1445,-5.715,0;4.4689,-7.7933,0;5.0729,-8.0131,0;5.604,-8.6462,0;5.7157,-9.2792,0;5.9048,-10.3519,0;6.0164,-10.9849,0;3.6757,-6.348,0;3.7873,-6.981,0;5.7338,-11.7614,0;5.2414,-12.1746,0;3.2924,-11.4652,0;3.1808,-10.8322,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.1268,-9.6727,0;1.5351,-7.9312,0;1.2343,-6.2255,0;.0155,-3.8991,0;.9552,-3.5571,0;.3144,-3.2583,0;2.7571,-9.1028,0;2.5834,-8.118,0;2.1778,-8.6973,0;2.2827,-6.4123,0;2.4563,-7.3971,0;2.8619,-6.8179,0;4.6489,-6.8744,0;4.8225,-7.8593,0;5.2281,-7.28,0;5.325,-13.3217,0;4.3853,-13.6637,0;5.0261,-13.9626,0;2.991,-13.1563,0;2.491,-12.2902,0;2.308,-12.9733,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;8.0777,-9.044,0;7.904,-8.0592,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.3494,-2.9306,0;2.8494,-2.0646,0;2.8494,-4.9306,0;2.3494,-4.0646,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL5185253_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185253_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185253_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185253_p7.sdf

Formula	C₄₈H₆₈N₃O₆
MW	783.08
InChIKey	XDMZDNVQHFRLSA-JUYBEVDGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	125
Number_Heavy_Atoms	57
Number_Rings	8
Number_Bonds	132
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.6
logP	8.791
PSA	103.38
MR	231.561
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.61039
PM7_Total_Energy_ev	-9137.44877
PM7_Electronic_Energy_ev	-130939.86862
PM7_Dipole_Debye	22.86516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.093
PM7_LUMO_Energy_ev	-4.004
PM7_COSMO_Area_square_ang	668.07
PM7_COSMO_Volue_cubic_ang	1008.04
PM7_Electron_Affinity_ev	4.004
PM7_Ionization_Energy_ev	11.093
PM7_Energy_Gap_ev	7.089
PM7_Global_Hardness_ev	3.5445
PM7_Global_Softness_ev	0.2821272393849626
PM7_Chemical_Potential_ev	-7.5485
PM7_Electronigativity_ev	7.5485
PM7_Back_Donation_Energy_ev	-0.886125
PM7_Electrophilicity_ev	8.037784207927775
OPENEYE_Name	benzyl (1~{R},2~{S},5~{S},10~{S},14~{R},15~{R},22~{R},23~{R})-22-[[4-(4-ethylpiperazin-4-ium-1-yl)-4-oxo-butanoyl]oxymethyl]-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-11,17(21),18-triene-5-carboxylate
SMILES	c1ccc(cc1)COC(=O)C23CCC4(C(=CCC5C4(CCC6C5(Cc7cnoc7C6(C)COC(=O)CCC(=O)N8CC[NH+](CC8)CC)C)C)C2CC(CC3)(C)C)C
Canonical_SMILES	CC[N@@H+]1CCN(CC1)C(=O)CCC(=O)OC[C@]1(C)c2oncc2C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OCc1ccccc1)C)C
InChI	1/C48H67N3O6/c1-8-50-24-26-51(27-25-50)39(52)16-17-40(53)56-32-45(5)37-18-19-47(7)38(44(37,4)28-34-30-49-57-41(34)45)15-14-35-36-29-43(2,3)20-22-48(36,23-21-46(35,47)6)42(54)55-31-33-12-10-9-11-13-33/h9-14,30,36-38H,8,15-29,31-32H2,1-7H3/p+1/fC48H68N3O6/h50H/q+1
InChI_3D	1S/C48H67N3O6/c1-8-50-24-26-51(27-25-50)39(52)16-17-40(53)56-32-45(5)37-18-19-47(7)38(44(37,4)28-34-30-49-57-41(34)45)15-14-35-36-29-43(2,3)20-22-48(36,23-21-46(35,47)6)42(54)55-31-33-12-10-9-11-13-33/h9-14,30,36-38H,8,15-29,31-32H2,1-7H3/p+1/t36-,37+,38+,44-,45-,46+,47+,48-/m0/s1
AuxInfo	1/1/N:43,41,42,39,37,38,40,48,1,2,3,4,5,10,16,45,46,17,21,22,18,20,19,26,27,24,25,15,23,6,44,47,8,7,11,28,30,29,13,14,9,12,36,34,31,32,35,33,49,51,50,53,54,52,56,57,55/E:(2,3)(10,11)(12,13)(24,25)(26,27)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;;d10;;;;s7;s10;;;s18;;s17;s20;;;;s24;s25;s11s23;s16;s17;s9s30;s11s18;s12s19s20s28;s15s29s30;s21s29s32;s22s23;s31;s32;s34;s35;s36;s36;;s8;s13;s14s45;s31;s43;d6;s13s24s25;s26s27s48;d12;d13;d14;s9s49;s12s44;s14s47;s1;s2;s3;s4;s5;s6;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s51;/rC:10.9555,-8.0289,0;10.6162,-8.9696,0;10.315,-7.261,0;9.6263,-9.1441,0;9.325,-7.4355,0;-1.2423,-6.451,0;-.2429,-6.4859,0;8.9757,-8.378,0;.0991,-5.5462,0;2.3282,-9.5501,0;3.313,-9.3765,0;6.664,-9.665,0;.8674,-1.4976,0;3.4655,-2.9976,0;.3999,-7.252,0;1.6854,-8.7841,0;2.7115,-5.965,0;4.6399,-8.2631,0;5.2827,-9.0292,0;5.5834,-10.7349,0;3.3543,-6.731,0;5.2414,-11.6746,0;3.6138,-11.0822,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.9558,-10.1425,0;2.0275,-7.8444,0;1.7267,-6.1386,0;1.0839,-5.3726,0;3.6551,-8.4368,0;4.9406,-9.9689,0;1.3847,-7.0783,0;3.0123,-7.6707,0;4.2566,-11.8483,0;.4854,-3.7281,0;2.6702,-8.6104,0;2.3695,-6.9047,0;4.7357,-7.3668,0;4.8551,-13.4927,0;2.741,-12.7233,0;-.9043,3.6158,0;7.9909,-8.5516,0;1.7334,-1.9976,0;2.5994,-2.4976,0;2.5994,-4.4976,0;-.2601,2.851,0;-1.518,-5.4898,0;.8674,-.4976,0;.8674,1.5126,0;7.3068,-10.431,0;.0014,-1.9976,0;4.3315,-2.4976,0;-.6889,-4.9306,0;7.0061,-8.7253,0;3.4655,-3.9976,0;11.4479,-7.9421,0;10.9382,-9.3522,0;10.4866,-6.7914,0;9.4567,-9.6145,0;9.0048,-7.0515,0;-1.5501,-6.845,0;2.1572,-10.02,0;.5709,-7.7218,0;-.0331,-7.502,0;1.364,-9.1671,0;1.2524,-8.5341,0;2.5405,-5.4951,0;3.1445,-5.715,0;4.4689,-7.7933,0;5.0729,-8.0131,0;5.604,-8.6462,0;5.7157,-9.2792,0;5.9048,-10.3519,0;6.0164,-10.9849,0;3.6757,-6.348,0;3.7873,-6.981,0;5.7338,-11.7614,0;5.2414,-12.1746,0;3.2924,-11.4652,0;3.1808,-10.8322,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.1268,-9.6727,0;1.5351,-7.9312,0;1.2343,-6.2255,0;.0155,-3.8991,0;.9552,-3.5571,0;.3144,-3.2583,0;2.7571,-9.1028,0;2.5834,-8.118,0;2.1778,-8.6973,0;2.2827,-6.4123,0;2.4563,-7.3971,0;2.8619,-6.8179,0;4.6489,-6.8744,0;4.8225,-7.8593,0;5.2281,-7.28,0;5.325,-13.3217,0;4.3853,-13.6637,0;5.0261,-13.9626,0;2.991,-13.1563,0;2.491,-12.2902,0;2.308,-12.9733,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;8.0777,-9.044,0;7.904,-8.0592,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.3494,-2.9306,0;2.8494,-2.0646,0;2.8494,-4.9306,0;2.3494,-4.0646,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL5185253_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185253_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185253_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185253_p7.sdf