CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197689_p0 (2540590)

Formula C₄₅H₇₀N₂O₅

MW 719.06

InChIKey GCARCFSGKBOLRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 127

Rotat_Bonds 17

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 9.73

logP 9.8095

PSA 90.65

MR 211.909

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.74662

PM7_Total_Energy_ev -8322.03549

PM7_Electronic_Energy_ev -113437.40459

PM7_Dipole_Debye 8.34623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev 0.902

PM7_COSMO_Area_square_ang 664.84

PM7_COSMO_Volue_cubic_ang 967.76

PM7_Electron_Affinity_ev -0.902

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 10.061

PM7_Global_Hardness_ev 5.0305

PM7_Global_Softness_ev 0.19878739687903788

PM7_Chemical_Potential_ev -4.1285

PM7_Electronigativity_ev 4.1285

PM7_Back_Donation_Energy_ev -1.257625

PM7_Electrophilicity_ev 1.6941171106251864

OPENEYE_Name 10-(2-ethylimidazol-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)CC)CCCCCCCCCCOC(=O)C23CCC(C2C4CC5C6C(C4(CC3)C)(CCC(C6(C(CC(=O)O5)O)C)C(=C)C)C)C(=C)C

Canonical_SMILES CCc1nccn1CCCCCCCCCCOC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@H]([C@]3([C@H]1[C@@H](C2)OC(=O)C[C@H]3O)C)C(=C)C)C(=C)C

InChI 1/C45H70N2O5/c1-9-37-46-24-26-47(37)25-16-14-12-10-11-13-15-17-27-51-41(50)45-21-18-32(30(2)3)39(45)34-28-35-40-43(7,42(34,6)22-23-45)20-19-33(31(4)5)44(40,8)36(48)29-38(49)52-35/h24,26,32-36,39-40,48H,2,4,9-23,25,27-29H2,1,3,5-8H3

InChI_3D 1S/C45H70N2O5/c1-9-37-46-24-26-47(37)25-16-14-12-10-11-13-15-17-27-51-41(50)45-21-18-32(30(2)3)39(45)34-28-35-40-43(7,42(34,6)22-23-45)20-19-33(31(4)5)44(40,8)36(48)29-38(49)52-35/h24,26,32-36,39-40,48H,2,4,9-23,25,27-29H2,1,3,5-8H3/t32-,33-,34+,35+,36+,39+,40-,42+,43+,44+,45-/m0/s1

AuxInfo 1/0/N:34,5,29,6,30,31,32,33,35,36,37,38,39,40,41,42,43,11,12,15,13,16,14,1,44,2,45,17,10,7,8,18,19,20,23,24,3,4,21,22,9,26,27,28,25,46,47,51,48,49,52,50/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;d6;;s4;;;s11;;s12;s14;;s7s11;s8s12;s17;s18s20;;s17s22;s10;s9s13s14s21;s16s20;s15s22s26;s19s22s24;s7;s8;s26;s27;s28;;s3s34;;s36;s36;s37;s38;s39;s40;s41;s42;s43;s1d3;s2s3s44;d4;d9;s4s23;s24;s9s45;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;s45;s45;s51;/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;-3.1759,17.6957,0;5.9589,18.4469,0;.4225,15.3803,0;2.2244,14.8182,0;2.8469,17.1473,0;3.216,1.5674,0;2.2646,1.2597,0;.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;-2.6787,17.7488,0;-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;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;2.1107,1.7354,0;2.4184,.7839,0;-.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 CHEMBL5197689_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197689_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197689_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197689_p0.sdf

Formula	C₄₅H₇₀N₂O₅
MW	719.06
InChIKey	GCARCFSGKBOLRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	127
Rotat_Bonds	17
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	9.73
logP	9.8095
PSA	90.65
MR	211.909
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.74662
PM7_Total_Energy_ev	-8322.03549
PM7_Electronic_Energy_ev	-113437.40459
PM7_Dipole_Debye	8.34623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	0.902
PM7_COSMO_Area_square_ang	664.84
PM7_COSMO_Volue_cubic_ang	967.76
PM7_Electron_Affinity_ev	-0.902
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	10.061
PM7_Global_Hardness_ev	5.0305
PM7_Global_Softness_ev	0.19878739687903788
PM7_Chemical_Potential_ev	-4.1285
PM7_Electronigativity_ev	4.1285
PM7_Back_Donation_Energy_ev	-1.257625
PM7_Electrophilicity_ev	1.6941171106251864
OPENEYE_Name	10-(2-ethylimidazol-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)CC)CCCCCCCCCCOC(=O)C23CCC(C2C4CC5C6C(C4(CC3)C)(CCC(C6(C(CC(=O)O5)O)C)C(=C)C)C)C(=C)C
Canonical_SMILES	CCc1nccn1CCCCCCCCCCOC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@H]([C@]3([C@H]1[C@@H](C2)OC(=O)C[C@H]3O)C)C(=C)C)C(=C)C
InChI	1/C45H70N2O5/c1-9-37-46-24-26-47(37)25-16-14-12-10-11-13-15-17-27-51-41(50)45-21-18-32(30(2)3)39(45)34-28-35-40-43(7,42(34,6)22-23-45)20-19-33(31(4)5)44(40,8)36(48)29-38(49)52-35/h24,26,32-36,39-40,48H,2,4,9-23,25,27-29H2,1,3,5-8H3
InChI_3D	1S/C45H70N2O5/c1-9-37-46-24-26-47(37)25-16-14-12-10-11-13-15-17-27-51-41(50)45-21-18-32(30(2)3)39(45)34-28-35-40-43(7,42(34,6)22-23-45)20-19-33(31(4)5)44(40,8)36(48)29-38(49)52-35/h24,26,32-36,39-40,48H,2,4,9-23,25,27-29H2,1,3,5-8H3/t32-,33-,34+,35+,36+,39+,40-,42+,43+,44+,45-/m0/s1
AuxInfo	1/0/N:34,5,29,6,30,31,32,33,35,36,37,38,39,40,41,42,43,11,12,15,13,16,14,1,44,2,45,17,10,7,8,18,19,20,23,24,3,4,21,22,9,26,27,28,25,46,47,51,48,49,52,50/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;d6;;s4;;;s11;;s12;s14;;s7s11;s8s12;s17;s18s20;;s17s22;s10;s9s13s14s21;s16s20;s15s22s26;s19s22s24;s7;s8;s26;s27;s28;;s3s34;;s36;s36;s37;s38;s39;s40;s41;s42;s43;s1d3;s2s3s44;d4;d9;s4s23;s24;s9s45;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;s45;s45;s51;/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;-3.1759,17.6957,0;5.9589,18.4469,0;.4225,15.3803,0;2.2244,14.8182,0;2.8469,17.1473,0;3.216,1.5674,0;2.2646,1.2597,0;.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;-2.6787,17.7488,0;-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;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;2.1107,1.7354,0;2.4184,.7839,0;-.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	CHEMBL5197689_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197689_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197689_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197689_p0.sdf