CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188547_s0_t0 (2530531)

Formula C₃₈H₅₉N₃O₆

MW 653.9

InChIKey FUPONCJGERXHJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 112

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 11

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.14

logP 6.7547

PSA 115.67

MR 183.263

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.24884

PM7_Total_Energy_ev -7793.32167

PM7_Electronic_Energy_ev -104318.03894

PM7_Dipole_Debye 3.83466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 555.16

PM7_COSMO_Volue_cubic_ang 846.34

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 9.246

PM7_Global_Hardness_ev 4.623

PM7_Global_Softness_ev 0.2163097555699762

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.15575

PM7_Electrophilicity_ev 2.653278066190785

OPENEYE_Name 5-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)pentyl (1~{R},2~{S},5~{R},8~{R},9~{R},10~{R},11~{R},13~{S},14~{S},15~{R},18~{S})-11-hydroxy-15-isopropenyl-8-(2-methoxy-2-oxo-ethyl)-1,2,6,6,9-pentamethyl-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-18-carboxylate

SMILES c1[n-][n+](cn1)CCCCCOC(=O)C23CCC(C2C4CC(C5C(C4(CC3)C)(CCC6C5(C(OC6(C)C)CC(=O)OC)C)C)O)C(=C)C

Canonical_SMILES COC(=O)C[C@H]1OC([C@H]2[C@@]1(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]([C@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@@H](CC1)C(=C)C)C(=O)OCCCCCn1cnc[nH]1)(C)C

InChI 1/C38H59N3O6/c1-24(2)25-12-15-38(33(44)46-19-11-9-10-18-41-23-39-22-40-41)17-16-35(5)26(31(25)38)20-27(42)32-36(35,6)14-13-28-34(3,4)47-29(37(28,32)7)21-30(43)45-8/h22-23,25-29,31-32,42H,1,9-21H2,2-8H3

InChI_3D 1S/C38H60N3O6/c1-24(2)25-12-15-38(33(44)46-19-11-9-10-18-41-23-39-22-40-41)17-16-35(5)26(31(25)38)20-27(42)32-36(35,6)14-13-28-34(3,4)47-29(37(28,32)7)21-30(43)45-8/h22-23,25-29,31-32,42H,1,9-21H2,2-8H3,(H,39,40)/t25-,26-,27+,28-,29+,31-,32+,35+,36-,37+,38-/m0/s1

AuxInfo 1/0/N:3,26,30,31,27,28,29,32,34,35,36,7,8,11,9,12,10,37,38,13,33,1,2,4,14,16,19,15,20,6,17,18,5,25,22,23,24,21,40,39,41,45,43,42,47,46,44/E:(3,4)/CRV:41.5/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;;;s7;;s8;s10;;s4s7;s8;s13;s14s16;;s13s18;;s5s9s10s17;s12s16;s11s18s22;s15s18s20;s15;s4;s22;s23;s24;s25;s25;;s6s20;;s34;s34;s35;s36;s1;d1s2;d2s37s39;d5;d6;s20s25;s19;s5s38;s6s32;s1;s2;s3;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s45;/rC:;-1.308,.9518,0;2.109,11.123,0;1.2991,11.7096,0;-1.3767,8.0413,0;-4.3388,16.8619,0;.2028,10.1301,0;-5.5319,11.7293,0;-.4652,9.3859,0;-2.2923,9.3831,0;-4.722,11.1428,0;-3.1022,9.9697,0;-1.9832,12.3672,0;-.2985,10.9954,0;-5.4289,12.724,0;-2.0862,11.3725,0;-1.2763,10.7859,0;-3.7061,12.5456,0;-2.7931,12.9537,0;-4.622,14.1265,0;-1.3793,9.7913,0;-2.9992,10.9644,0;-3.8091,11.5509,0;-4.516,13.1321,0;-6.0992,13.4661,0;1.4021,12.7043,0;-2.8962,11.959,0;-4.619,12.1375,0;-6.0329,14.0048,0;-7.2682,12.1638,0;-7.5165,14.4926,0;-5.0457,18.4431,0;-4.4418,15.8672,0;-.5053,4.5426,0;-.5038,3.5426,0;-.5068,5.5426,0;-.5022,2.5426,0;-.5083,6.5426,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-2.2419,7.5399,0;-3.4258,17.27,0;-5.6005,14.3329,0;-3.3536,13.7819,0;-.5099,7.5426,0;-5.1487,17.4484,0;.2934,-.4049,0;-1.7836,1.1061,0;2.5655,11.3271,0;2.0575,10.6257,0;.6069,10.4246,0;.538,9.759,0;-5.7504,11.2796,0;-6.0128,11.8664,0;-.0602,9.0927,0;-.7145,8.9525,0;-2.012,8.969,0;-2.6514,9.0353,0;-4.4418,10.7287,0;-5.0811,10.7949,0;-3.3207,9.52,0;-3.583,10.1068,0;-1.7647,12.8169,0;-1.5024,12.2301,0;-.4537,11.4706,0;-5.9042,12.5688,0;-2.1377,10.8752,0;-1.1731,11.2752,0;-3.6546,13.0429,0;-2.434,13.3016,0;-4.122,14.1273,0;.9048,12.7558,0;1.8995,12.6528,0;1.4536,13.2016,0;-3.3935,12.0105,0;-2.3988,11.9075,0;-2.8447,12.4564,0;-4.9123,11.7325,0;-4.3257,12.5424,0;-5.024,12.4307,0;-6.2822,13.5714,0;-5.7835,14.4382,0;-6.4663,14.2542,0;-6.8961,11.8298,0;-7.6402,12.4978,0;-7.6022,11.7917,0;-7.8098,14.0876,0;-7.2233,14.8975,0;-7.9215,14.7859,0;-5.543,18.4946,0;-4.5483,18.3916,0;-4.9942,18.9404,0;-3.9444,15.8157,0;-4.9391,15.9187,0;-1.0053,4.5418,0;-.0053,4.5434,0;-.0038,3.5434,0;-1.0038,3.5418,0;-1.0068,5.5418,0;-.0068,5.5434,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.0083,6.5418,0;-.0083,6.5434,0;-3.1351,14.2316,0;

Duplicates CHEMBL5188547_s0_t0;CHEMBL5188547_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188547_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188547_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188547_s0_t0.sdf

Formula	C₃₈H₅₉N₃O₆
MW	653.9
InChIKey	FUPONCJGERXHJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	112
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	11
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.14
logP	6.7547
PSA	115.67
MR	183.263
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.24884
PM7_Total_Energy_ev	-7793.32167
PM7_Electronic_Energy_ev	-104318.03894
PM7_Dipole_Debye	3.83466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	555.16
PM7_COSMO_Volue_cubic_ang	846.34
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	9.246
PM7_Global_Hardness_ev	4.623
PM7_Global_Softness_ev	0.2163097555699762
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.15575
PM7_Electrophilicity_ev	2.653278066190785
OPENEYE_Name	5-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)pentyl (1~{R},2~{S},5~{R},8~{R},9~{R},10~{R},11~{R},13~{S},14~{S},15~{R},18~{S})-11-hydroxy-15-isopropenyl-8-(2-methoxy-2-oxo-ethyl)-1,2,6,6,9-pentamethyl-7-oxapentacyclo[11.7.0.0^{2,10}.0^{5,9}.0^{14,18}]icosane-18-carboxylate
SMILES	c1[n-][n+](cn1)CCCCCOC(=O)C23CCC(C2C4CC(C5C(C4(CC3)C)(CCC6C5(C(OC6(C)C)CC(=O)OC)C)C)O)C(=C)C
Canonical_SMILES	COC(=O)C[C@H]1OC([C@H]2[C@@]1(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]([C@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@@H](CC1)C(=C)C)C(=O)OCCCCCn1cnc[nH]1)(C)C
InChI	1/C38H59N3O6/c1-24(2)25-12-15-38(33(44)46-19-11-9-10-18-41-23-39-22-40-41)17-16-35(5)26(31(25)38)20-27(42)32-36(35,6)14-13-28-34(3,4)47-29(37(28,32)7)21-30(43)45-8/h22-23,25-29,31-32,42H,1,9-21H2,2-8H3
InChI_3D	1S/C38H60N3O6/c1-24(2)25-12-15-38(33(44)46-19-11-9-10-18-41-23-39-22-40-41)17-16-35(5)26(31(25)38)20-27(42)32-36(35,6)14-13-28-34(3,4)47-29(37(28,32)7)21-30(43)45-8/h22-23,25-29,31-32,42H,1,9-21H2,2-8H3,(H,39,40)/t25-,26-,27+,28-,29+,31-,32+,35+,36-,37+,38-/m0/s1
AuxInfo	1/0/N:3,26,30,31,27,28,29,32,34,35,36,7,8,11,9,12,10,37,38,13,33,1,2,4,14,16,19,15,20,6,17,18,5,25,22,23,24,21,40,39,41,45,43,42,47,46,44/E:(3,4)/CRV:41.5/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;;;s7;;s8;s10;;s4s7;s8;s13;s14s16;;s13s18;;s5s9s10s17;s12s16;s11s18s22;s15s18s20;s15;s4;s22;s23;s24;s25;s25;;s6s20;;s34;s34;s35;s36;s1;d1s2;d2s37s39;d5;d6;s20s25;s19;s5s38;s6s32;s1;s2;s3;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s45;/rC:;-1.308,.9518,0;2.109,11.123,0;1.2991,11.7096,0;-1.3767,8.0413,0;-4.3388,16.8619,0;.2028,10.1301,0;-5.5319,11.7293,0;-.4652,9.3859,0;-2.2923,9.3831,0;-4.722,11.1428,0;-3.1022,9.9697,0;-1.9832,12.3672,0;-.2985,10.9954,0;-5.4289,12.724,0;-2.0862,11.3725,0;-1.2763,10.7859,0;-3.7061,12.5456,0;-2.7931,12.9537,0;-4.622,14.1265,0;-1.3793,9.7913,0;-2.9992,10.9644,0;-3.8091,11.5509,0;-4.516,13.1321,0;-6.0992,13.4661,0;1.4021,12.7043,0;-2.8962,11.959,0;-4.619,12.1375,0;-6.0329,14.0048,0;-7.2682,12.1638,0;-7.5165,14.4926,0;-5.0457,18.4431,0;-4.4418,15.8672,0;-.5053,4.5426,0;-.5038,3.5426,0;-.5068,5.5426,0;-.5022,2.5426,0;-.5083,6.5426,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-2.2419,7.5399,0;-3.4258,17.27,0;-5.6005,14.3329,0;-3.3536,13.7819,0;-.5099,7.5426,0;-5.1487,17.4484,0;.2934,-.4049,0;-1.7836,1.1061,0;2.5655,11.3271,0;2.0575,10.6257,0;.6069,10.4246,0;.538,9.759,0;-5.7504,11.2796,0;-6.0128,11.8664,0;-.0602,9.0927,0;-.7145,8.9525,0;-2.012,8.969,0;-2.6514,9.0353,0;-4.4418,10.7287,0;-5.0811,10.7949,0;-3.3207,9.52,0;-3.583,10.1068,0;-1.7647,12.8169,0;-1.5024,12.2301,0;-.4537,11.4706,0;-5.9042,12.5688,0;-2.1377,10.8752,0;-1.1731,11.2752,0;-3.6546,13.0429,0;-2.434,13.3016,0;-4.122,14.1273,0;.9048,12.7558,0;1.8995,12.6528,0;1.4536,13.2016,0;-3.3935,12.0105,0;-2.3988,11.9075,0;-2.8447,12.4564,0;-4.9123,11.7325,0;-4.3257,12.5424,0;-5.024,12.4307,0;-6.2822,13.5714,0;-5.7835,14.4382,0;-6.4663,14.2542,0;-6.8961,11.8298,0;-7.6402,12.4978,0;-7.6022,11.7917,0;-7.8098,14.0876,0;-7.2233,14.8975,0;-7.9215,14.7859,0;-5.543,18.4946,0;-4.5483,18.3916,0;-4.9942,18.9404,0;-3.9444,15.8157,0;-4.9391,15.9187,0;-1.0053,4.5418,0;-.0053,4.5434,0;-.0038,3.5434,0;-1.0038,3.5418,0;-1.0068,5.5418,0;-.0068,5.5434,0;-.0022,2.5434,0;-1.0022,2.5418,0;-1.0083,6.5418,0;-.0083,6.5434,0;-3.1351,14.2316,0;
Duplicates	CHEMBL5188547_s0_t0;CHEMBL5188547_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188547_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188547_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188547_s0_t0.sdf