CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186246 (2528080)

Formula C₄₄H₆₈N₂O₅

MW 705.03

InChIKey CGKVGBMWHVJFIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 124

Rotat_Bonds 16

Unbranched_Chain 11

Chiral_Centers 11

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 9.38

logP 9.5555

PSA 90.65

MR 207.102

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.86392

PM7_Total_Energy_ev -8172.15887

PM7_Electronic_Energy_ev -115029.44943

PM7_Dipole_Debye 7.34827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev 0.81

PM7_COSMO_Area_square_ang 627.37

PM7_COSMO_Volue_cubic_ang 945.04

PM7_Electron_Affinity_ev -0.81

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 10.049

PM7_Global_Hardness_ev 5.0245

PM7_Global_Softness_ev 0.19902477858493384

PM7_Chemical_Potential_ev -4.2145

PM7_Electronigativity_ev 4.2145

PM7_Back_Donation_Energy_ev -1.256125

PM7_Electrophilicity_ev 1.7675400786147875

OPENEYE_Name 10-(2-methylimidazol-1-yl)decyl (1~{R},2~{R},5~{S},8~{R},9~{R},10~{R},12~{R},16~{R},17~{S},18~{S},21~{S})-16-hydroxy-8,18-diisopropenyl-1,2,17-trimethyl-14-oxo-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylate

SMILES c1cn(c(n1)C)CCCCCCCCCCOC(=O)C23CCC(C2C4CC5C6C(C4(CC3)C)(CCC(C6(C(CC(=O)O5)O)C)C(=C)C)C)C(=C)C

Canonical_SMILES O=C1O[C@@H]2C[C@@H]3[C@H]4[C@@H](CC[C@@]4(CC[C@]3([C@]3([C@H]2[C@]([C@@H](C1)O)(C)[C@@H](CC3)C(=C)C)C)C)C(=O)OCCCCCCCCCCn1ccnc1C)C(=C)C

InChI 1/C44H68N2O5/c1-29(2)32-17-20-44(40(49)50-26-16-14-12-10-9-11-13-15-24-46-25-23-45-31(46)5)22-21-41(6)34(38(32)44)27-35-39-42(41,7)19-18-33(30(3)4)43(39,8)36(47)28-37(48)51-35/h23,25,32-36,38-39,47H,1,3,9-22,24,26-28H2,2,4-8H3

InChI_3D 1S/C44H68N2O5/c1-29(2)32-17-20-44(40(49)50-26-16-14-12-10-9-11-13-15-24-46-25-23-45-31(46)5)22-21-41(6)34(38(32)44)27-35-39-42(41,7)19-18-33(30(3)4)43(39,8)36(47)28-37(48)51-35/h23,25,32-36,38-39,47H,1,3,9-22,24,26-28H2,2,4-8H3/t32-,33-,34+,35+,36+,38+,39-,41+,42+,43+,44-/m0/s1

AuxInfo 1/0/N:5,30,6,31,29,32,33,34,35,36,37,38,39,40,41,42,11,12,15,13,16,14,1,43,2,44,17,10,7,8,3,18,19,20,23,24,4,21,22,9,26,27,28,25,45,46,50,47,48,51,49/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;d6;;s4;;;s11;;s12;s14;;s7s11;s8s12;s17;s18s20;;s17s22;s10;s9s13s14s21;s16s20;s15s22s26;s19s22s24;s3;s7;s8;s26;s27;s28;;s35;s35;s36;s37;s38;s39;s40;s41;s42;s1d3;s2s3s43;d4;d9;s4s23;s24;s9s44;s1;s2;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s50;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0465,19.6175,0;-3.878,16.1124,0;5.8407,16.7188,0;-3.0699,16.7014,0;5.4009,17.617,0;-.3829,13.0413,0;2.0301,19.7976,0;-1.9688,15.1253,0;3.7611,16.742,0;-1.2985,14.3831,0;.5286,14.3859,0;2.9529,16.153,0;1.3367,14.9749,0;.2104,17.369,0;-1.4701,15.992,0;3.655,17.7364,0;.3165,16.3746,0;-.4916,15.7856,0;1.9327,17.5527,0;1.0186,17.958,0;2.7842,19.1408,0;-.3856,14.7913,0;1.2307,15.9693,0;2.0388,16.5583,0;2.7408,18.1417,0;2.2646,1.2597,0;-3.1759,17.6957,0;5.9589,18.4469,0;.4225,15.3803,0;2.2244,14.8182,0;2.8469,17.1473,0;.4931,6.5426,0;.4915,7.5426,0;.4946,5.5426,0;.49,8.5426,0;.4961,4.5426,0;.4885,9.5426,0;.4976,3.5426,0;.4869,10.5426,0;.4992,2.5426,0;.4854,11.5426,0;1.0014,0,0;.5007,1.5426,0;.4574,20.4256,0;-1.2482,12.5399,0;.5739,18.7362,0;3.6111,20.6831,0;.4839,12.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;-4.3351,16.315,0;-3.825,15.6152,0;6.3395,16.6847,0;5.5617,16.3039,0;1.8329,20.257,0;2.4342,20.0921,0;-2.3028,14.7532,0;-2.3737,15.4185,0;4.2415,16.8806,0;3.9809,16.2929,0;-1.0478,13.9505,0;-1.7026,14.0886,0;.8888,14.0391,0;.2496,13.971,0;3.3131,15.8062,0;2.674,15.738,0;1.8171,15.1135,0;1.5566,14.5259,0;-.27,17.2305,0;-.0094,17.8181,0;-1.3163,16.4678,0;3.7752,18.2217,0;.7206,16.6692,0;-.5963,16.2745,0;1.917,18.0524,0;1.0716,17.4608,0;3.2664,19.0085,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-2.6787,17.7488,0;-3.6731,17.6427,0;-3.2289,18.1929,0;5.5439,18.7258,0;6.3738,18.1679,0;6.2378,18.8618,0;.7171,14.9762,0;.128,15.7843,0;.0185,15.0858,0;1.7272,14.7652,0;2.7215,14.8712,0;2.2774,14.321,0;3.3441,17.2004,0;2.3497,17.0943,0;2.8999,16.6502,0;-.0069,6.5418,0;.9931,6.5434,0;-.0085,7.5418,0;.9915,7.5434,0;-.0054,5.5418,0;.9946,5.5434,0;-.01,8.5418,0;.99,8.5434,0;-.0039,4.5418,0;.9961,4.5434,0;-.0115,9.5418,0;.9885,9.5434,0;-.0024,3.5418,0;.9976,3.5434,0;-.0131,10.5418,0;.9869,10.5434,0;-.0008,2.5418,0;.9992,2.5434,0;-.0146,11.5418,0;.9854,11.5434,0;4.1109,20.6988,0;

Duplicates CHEMBL5186246

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186246.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186246.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186246.sdf

Formula	C₄₄H₆₈N₂O₅
MW	705.03
InChIKey	CGKVGBMWHVJFIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	124
Rotat_Bonds	16
Unbranched_Chain	11
Chiral_Centers	11
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	9.38
logP	9.5555
PSA	90.65
MR	207.102
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.86392
PM7_Total_Energy_ev	-8172.15887
PM7_Electronic_Energy_ev	-115029.44943
PM7_Dipole_Debye	7.34827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	0.81
PM7_COSMO_Area_square_ang	627.37
PM7_COSMO_Volue_cubic_ang	945.04
PM7_Electron_Affinity_ev	-0.81
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	10.049
PM7_Global_Hardness_ev	5.0245
PM7_Global_Softness_ev	0.19902477858493384
PM7_Chemical_Potential_ev	-4.2145
PM7_Electronigativity_ev	4.2145
PM7_Back_Donation_Energy_ev	-1.256125
PM7_Electrophilicity_ev	1.7675400786147875
OPENEYE_Name	10-(2-methylimidazol-1-yl)decyl (1~{R},2~{R},5~{S},8~{R},9~{R},10~{R},12~{R},16~{R},17~{S},18~{S},21~{S})-16-hydroxy-8,18-diisopropenyl-1,2,17-trimethyl-14-oxo-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylate
SMILES	c1cn(c(n1)C)CCCCCCCCCCOC(=O)C23CCC(C2C4CC5C6C(C4(CC3)C)(CCC(C6(C(CC(=O)O5)O)C)C(=C)C)C)C(=C)C
Canonical_SMILES	O=C1O[C@@H]2C[C@@H]3[C@H]4[C@@H](CC[C@@]4(CC[C@]3([C@]3([C@H]2[C@]([C@@H](C1)O)(C)[C@@H](CC3)C(=C)C)C)C)C(=O)OCCCCCCCCCCn1ccnc1C)C(=C)C
InChI	1/C44H68N2O5/c1-29(2)32-17-20-44(40(49)50-26-16-14-12-10-9-11-13-15-24-46-25-23-45-31(46)5)22-21-41(6)34(38(32)44)27-35-39-42(41,7)19-18-33(30(3)4)43(39,8)36(47)28-37(48)51-35/h23,25,32-36,38-39,47H,1,3,9-22,24,26-28H2,2,4-8H3
InChI_3D	1S/C44H68N2O5/c1-29(2)32-17-20-44(40(49)50-26-16-14-12-10-9-11-13-15-24-46-25-23-45-31(46)5)22-21-41(6)34(38(32)44)27-35-39-42(41,7)19-18-33(30(3)4)43(39,8)36(47)28-37(48)51-35/h23,25,32-36,38-39,47H,1,3,9-22,24,26-28H2,2,4-8H3/t32-,33-,34+,35+,36+,38+,39-,41+,42+,43+,44-/m0/s1
AuxInfo	1/0/N:5,30,6,31,29,32,33,34,35,36,37,38,39,40,41,42,11,12,15,13,16,14,1,43,2,44,17,10,7,8,3,18,19,20,23,24,4,21,22,9,26,27,28,25,45,46,50,47,48,51,49/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;d6;;s4;;;s11;;s12;s14;;s7s11;s8s12;s17;s18s20;;s17s22;s10;s9s13s14s21;s16s20;s15s22s26;s19s22s24;s3;s7;s8;s26;s27;s28;;s35;s35;s36;s37;s38;s39;s40;s41;s42;s1d3;s2s3s43;d4;d9;s4s23;s24;s9s44;s1;s2;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s50;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0465,19.6175,0;-3.878,16.1124,0;5.8407,16.7188,0;-3.0699,16.7014,0;5.4009,17.617,0;-.3829,13.0413,0;2.0301,19.7976,0;-1.9688,15.1253,0;3.7611,16.742,0;-1.2985,14.3831,0;.5286,14.3859,0;2.9529,16.153,0;1.3367,14.9749,0;.2104,17.369,0;-1.4701,15.992,0;3.655,17.7364,0;.3165,16.3746,0;-.4916,15.7856,0;1.9327,17.5527,0;1.0186,17.958,0;2.7842,19.1408,0;-.3856,14.7913,0;1.2307,15.9693,0;2.0388,16.5583,0;2.7408,18.1417,0;2.2646,1.2597,0;-3.1759,17.6957,0;5.9589,18.4469,0;.4225,15.3803,0;2.2244,14.8182,0;2.8469,17.1473,0;.4931,6.5426,0;.4915,7.5426,0;.4946,5.5426,0;.49,8.5426,0;.4961,4.5426,0;.4885,9.5426,0;.4976,3.5426,0;.4869,10.5426,0;.4992,2.5426,0;.4854,11.5426,0;1.0014,0,0;.5007,1.5426,0;.4574,20.4256,0;-1.2482,12.5399,0;.5739,18.7362,0;3.6111,20.6831,0;.4839,12.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;-4.3351,16.315,0;-3.825,15.6152,0;6.3395,16.6847,0;5.5617,16.3039,0;1.8329,20.257,0;2.4342,20.0921,0;-2.3028,14.7532,0;-2.3737,15.4185,0;4.2415,16.8806,0;3.9809,16.2929,0;-1.0478,13.9505,0;-1.7026,14.0886,0;.8888,14.0391,0;.2496,13.971,0;3.3131,15.8062,0;2.674,15.738,0;1.8171,15.1135,0;1.5566,14.5259,0;-.27,17.2305,0;-.0094,17.8181,0;-1.3163,16.4678,0;3.7752,18.2217,0;.7206,16.6692,0;-.5963,16.2745,0;1.917,18.0524,0;1.0716,17.4608,0;3.2664,19.0085,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-2.6787,17.7488,0;-3.6731,17.6427,0;-3.2289,18.1929,0;5.5439,18.7258,0;6.3738,18.1679,0;6.2378,18.8618,0;.7171,14.9762,0;.128,15.7843,0;.0185,15.0858,0;1.7272,14.7652,0;2.7215,14.8712,0;2.2774,14.321,0;3.3441,17.2004,0;2.3497,17.0943,0;2.8999,16.6502,0;-.0069,6.5418,0;.9931,6.5434,0;-.0085,7.5418,0;.9915,7.5434,0;-.0054,5.5418,0;.9946,5.5434,0;-.01,8.5418,0;.99,8.5434,0;-.0039,4.5418,0;.9961,4.5434,0;-.0115,9.5418,0;.9885,9.5434,0;-.0024,3.5418,0;.9976,3.5434,0;-.0131,10.5418,0;.9869,10.5434,0;-.0008,2.5418,0;.9992,2.5434,0;-.0146,11.5418,0;.9854,11.5434,0;4.1109,20.6988,0;
Duplicates	CHEMBL5186246
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186246.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186246.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186246.sdf