CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188050 (2529990)

Formula C₄₅H₅₇N₃O₆

MW 735.96

InChIKey MOAJXCCYVDXRAH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 54

Number_Rings 8

Number_Bonds 118

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.16

logP 9.0738

PSA 113.52

MR 207.038

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.55426

PM7_Total_Energy_ev -8625.61773

PM7_Electronic_Energy_ev -116724.63693

PM7_Dipole_Debye 3.53085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 622.4

PM7_COSMO_Volue_cubic_ang 915.77

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 3.013202423698384

OPENEYE_Name benzyl (1~{R},2~{S},5~{S},10~{S},14~{R},15~{R},22~{R},23~{R})-1,2,8,8,15,22-hexamethyl-22-[(4-oxo-4-pyrazol-1-yl-butanoyl)oxymethyl]-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)n8cccn8)C)C)C2CC(CC3)(C)C)C

Canonical_SMILES O=C(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)CCC(=O)n1cccn1

InChI 1/C45H57N3O6/c1-40(2)19-21-45(39(51)52-28-30-11-8-7-9-12-30)22-20-43(5)32(33(45)26-40)13-14-35-41(3)25-31-27-47-54-38(31)42(4,34(41)17-18-44(35,43)6)29-53-37(50)16-15-36(49)48-24-10-23-46-48/h7-13,23-24,27,33-35H,14-22,25-26,28-29H2,1-6H3

InChI_3D 1S/C45H57N3O6/c1-40(2)19-21-45(39(51)52-28-30-11-8-7-9-12-30)22-20-43(5)32(33(45)26-40)13-14-35-41(3)25-31-27-47-54-38(31)42(4,34(41)17-18-44(35,43)6)29-53-37(50)16-15-36(49)48-24-10-23-46-48/h7-13,23-24,27,33-35H,14-22,25-26,28-29H2,1-6H3/t33-,34+,35+,41-,42-,43+,44+,45-/m0/s1

AuxInfo 1/0/N:40,41,38,36,37,39,1,2,3,6,4,5,13,19,43,44,20,24,25,21,23,22,7,9,18,26,8,42,45,11,10,14,27,29,28,16,17,12,15,35,33,30,31,34,32,46,47,48,50,51,49,53,54,52/E:(1,2)(8,9)(11,12)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d6;s8;d4s5;d10;;d13;;;;s10;s13;;;s21;;s20;s23;;s14s26;s19;s20;s12s29;s14s21;s15s22s23s27;s18s28s29;s24s28s31;s25s26;s30;s31;s33;s34;s35;s35;s11;s16;s17s43;s30;d7;d8;s9s16s46;d15;d16;d17;s12s47;s15s42;s17s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;/rC:11.4763,-7.0077,0;10.9476,-7.8565,0;11.0106,-6.1227,0;9.9431,-7.8201,0;10.006,-6.0862,0;;-.3065,.9518,0;-.1213,-2.912,0;1.0015,0,0;.8487,-3.1553,0;9.4672,-6.9347,0;1.3798,-2.308,0;2.7216,-6.6897,0;3.721,-6.726,0;6.9374,-7.7094,0;2.9784,1.4902,0;5.205,-.5203,0;1.3169,-4.0389,0;2.2534,-5.8061,0;3.8467,-3.2642,0;5.2514,-5.915,0;5.7197,-6.7986,0;5.6568,-8.5295,0;4.315,-4.1478,0;5.1257,-9.3768,0;3.6581,-8.4569,0;4.1892,-7.6096,0;2.7845,-4.9588,0;2.8474,-3.2279,0;2.3791,-2.3443,0;4.2521,-5.8787,0;5.1886,-7.6459,0;2.3163,-4.0752,0;3.7838,-4.9951,0;4.1263,-9.3405,0;2.2414,-1.3538,0;3.2527,-5.8424,0;1.848,-3.1916,0;3.3156,-4.1115,0;4.3675,-11.0738,0;2.4612,-9.8789,0;8.4678,-6.8984,0;3.7206,.8201,0;4.4628,.1499,0;4.0443,-1.8058,0;.5008,1.5426,0;-.1896,-1.9143,0;1.3133,.9518,0;7.4056,-8.593,0;3.1877,2.4681,0;6.1565,-.2126,0;.7381,-1.541,0;7.4685,-6.8621,0;4.9957,-1.4981,0;11.9759,-7.0258,0;11.1824,-8.298,0;11.2767,-5.6994,0;9.6788,-8.2445,0;9.7732,-5.6437,0;-.2944,-.4041,0;-.7821,1.1061,0;-.5047,-3.2328,0;1.2949,-.4049,0;2.4561,-7.1133,0;1.3858,-4.5341,0;.8412,-4.1927,0;1.859,-6.1134,0;1.8823,-5.471,0;3.7778,-2.7689,0;4.3225,-3.1103,0;5.1825,-5.4197,0;5.7272,-5.7611,0;6.1141,-6.4913,0;6.0908,-7.1337,0;6.0512,-8.2222,0;6.0279,-8.8646,0;4.7094,-3.8405,0;4.6861,-4.4828,0;5.589,-9.5647,0;5.021,-9.8657,0;3.2637,-8.7642,0;3.287,-8.1218,0;4.4548,-7.1859,0;2.2848,-4.9406,0;2.6133,-2.7861,0;1.7461,-1.4227,0;2.7366,-1.2849,0;2.1725,-.8586,0;3.2346,-6.342,0;3.2709,-5.3427,0;2.7531,-5.8242,0;2.2898,-2.9574,0;1.4062,-3.4257,0;1.6139,-2.7498,0;3.7574,-3.8773,0;2.8738,-4.3456,0;3.0815,-3.6697,0;4.8627,-11.0049,0;3.8722,-11.1427,0;4.4364,-11.569,0;2.6151,-10.3547,0;2.3074,-9.4032,0;1.9855,-10.0328,0;8.4497,-7.3981,0;8.486,-6.3987,0;3.3855,.449,0;4.0557,1.1912,0;4.7979,.521,0;4.1277,-.2212,0;3.8904,-1.3301,0;4.1981,-2.2816,0;

Duplicates CHEMBL5188050

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188050.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188050.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188050.sdf

Formula	C₄₅H₅₇N₃O₆
MW	735.96
InChIKey	MOAJXCCYVDXRAH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	54
Number_Rings	8
Number_Bonds	118
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.16
logP	9.0738
PSA	113.52
MR	207.038
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.55426
PM7_Total_Energy_ev	-8625.61773
PM7_Electronic_Energy_ev	-116724.63693
PM7_Dipole_Debye	3.53085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	622.4
PM7_COSMO_Volue_cubic_ang	915.77
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	3.013202423698384
OPENEYE_Name	benzyl (1~{R},2~{S},5~{S},10~{S},14~{R},15~{R},22~{R},23~{R})-1,2,8,8,15,22-hexamethyl-22-[(4-oxo-4-pyrazol-1-yl-butanoyl)oxymethyl]-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)n8cccn8)C)C)C2CC(CC3)(C)C)C
Canonical_SMILES	O=C(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)CCC(=O)n1cccn1
InChI	1/C45H57N3O6/c1-40(2)19-21-45(39(51)52-28-30-11-8-7-9-12-30)22-20-43(5)32(33(45)26-40)13-14-35-41(3)25-31-27-47-54-38(31)42(4,34(41)17-18-44(35,43)6)29-53-37(50)16-15-36(49)48-24-10-23-46-48/h7-13,23-24,27,33-35H,14-22,25-26,28-29H2,1-6H3
InChI_3D	1S/C45H57N3O6/c1-40(2)19-21-45(39(51)52-28-30-11-8-7-9-12-30)22-20-43(5)32(33(45)26-40)13-14-35-41(3)25-31-27-47-54-38(31)42(4,34(41)17-18-44(35,43)6)29-53-37(50)16-15-36(49)48-24-10-23-46-48/h7-13,23-24,27,33-35H,14-22,25-26,28-29H2,1-6H3/t33-,34+,35+,41-,42-,43+,44+,45-/m0/s1
AuxInfo	1/0/N:40,41,38,36,37,39,1,2,3,6,4,5,13,19,43,44,20,24,25,21,23,22,7,9,18,26,8,42,45,11,10,14,27,29,28,16,17,12,15,35,33,30,31,34,32,46,47,48,50,51,49,53,54,52/E:(1,2)(8,9)(11,12)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d6;s8;d4s5;d10;;d13;;;;s10;s13;;;s21;;s20;s23;;s14s26;s19;s20;s12s29;s14s21;s15s22s23s27;s18s28s29;s24s28s31;s25s26;s30;s31;s33;s34;s35;s35;s11;s16;s17s43;s30;d7;d8;s9s16s46;d15;d16;d17;s12s47;s15s42;s17s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;/rC:11.4763,-7.0077,0;10.9476,-7.8565,0;11.0106,-6.1227,0;9.9431,-7.8201,0;10.006,-6.0862,0;;-.3065,.9518,0;-.1213,-2.912,0;1.0015,0,0;.8487,-3.1553,0;9.4672,-6.9347,0;1.3798,-2.308,0;2.7216,-6.6897,0;3.721,-6.726,0;6.9374,-7.7094,0;2.9784,1.4902,0;5.205,-.5203,0;1.3169,-4.0389,0;2.2534,-5.8061,0;3.8467,-3.2642,0;5.2514,-5.915,0;5.7197,-6.7986,0;5.6568,-8.5295,0;4.315,-4.1478,0;5.1257,-9.3768,0;3.6581,-8.4569,0;4.1892,-7.6096,0;2.7845,-4.9588,0;2.8474,-3.2279,0;2.3791,-2.3443,0;4.2521,-5.8787,0;5.1886,-7.6459,0;2.3163,-4.0752,0;3.7838,-4.9951,0;4.1263,-9.3405,0;2.2414,-1.3538,0;3.2527,-5.8424,0;1.848,-3.1916,0;3.3156,-4.1115,0;4.3675,-11.0738,0;2.4612,-9.8789,0;8.4678,-6.8984,0;3.7206,.8201,0;4.4628,.1499,0;4.0443,-1.8058,0;.5008,1.5426,0;-.1896,-1.9143,0;1.3133,.9518,0;7.4056,-8.593,0;3.1877,2.4681,0;6.1565,-.2126,0;.7381,-1.541,0;7.4685,-6.8621,0;4.9957,-1.4981,0;11.9759,-7.0258,0;11.1824,-8.298,0;11.2767,-5.6994,0;9.6788,-8.2445,0;9.7732,-5.6437,0;-.2944,-.4041,0;-.7821,1.1061,0;-.5047,-3.2328,0;1.2949,-.4049,0;2.4561,-7.1133,0;1.3858,-4.5341,0;.8412,-4.1927,0;1.859,-6.1134,0;1.8823,-5.471,0;3.7778,-2.7689,0;4.3225,-3.1103,0;5.1825,-5.4197,0;5.7272,-5.7611,0;6.1141,-6.4913,0;6.0908,-7.1337,0;6.0512,-8.2222,0;6.0279,-8.8646,0;4.7094,-3.8405,0;4.6861,-4.4828,0;5.589,-9.5647,0;5.021,-9.8657,0;3.2637,-8.7642,0;3.287,-8.1218,0;4.4548,-7.1859,0;2.2848,-4.9406,0;2.6133,-2.7861,0;1.7461,-1.4227,0;2.7366,-1.2849,0;2.1725,-.8586,0;3.2346,-6.342,0;3.2709,-5.3427,0;2.7531,-5.8242,0;2.2898,-2.9574,0;1.4062,-3.4257,0;1.6139,-2.7498,0;3.7574,-3.8773,0;2.8738,-4.3456,0;3.0815,-3.6697,0;4.8627,-11.0049,0;3.8722,-11.1427,0;4.4364,-11.569,0;2.6151,-10.3547,0;2.3074,-9.4032,0;1.9855,-10.0328,0;8.4497,-7.3981,0;8.486,-6.3987,0;3.3855,.449,0;4.0557,1.1912,0;4.7979,.521,0;4.1277,-.2212,0;3.8904,-1.3301,0;4.1981,-2.2816,0;
Duplicates	CHEMBL5188050
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188050.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188050.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188050.sdf