CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108665_s0 (9284)

Formula C₂₇H₃₉NO₄

MW 441.61

InChIKey XVWIYLDNZACHMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.98

logP 5.0675

PSA 63.68

MR 132.936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.42649

PM7_Total_Energy_ev -5210.89391

PM7_Electronic_Energy_ev -52970.39053

PM7_Dipole_Debye 5.05521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -0.062

PM7_COSMO_Area_square_ang 452.6

PM7_COSMO_Volue_cubic_ang 599.46

PM7_Electron_Affinity_ev 0.062

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 9.14

PM7_Global_Hardness_ev 4.57

PM7_Global_Softness_ev 0.2188183807439825

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -1.1425

PM7_Electrophilicity_ev 2.34742056892779

OPENEYE_Name [(1~{R})-2,2-dimethyl-1-(2-phenylethyl)but-3-enyl] (2~{R})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

SMILES c1ccc(cc1)CCC(C(C=C)(C)C)OC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CC

Canonical_SMILES C=CC([C@H](OC(=O)[C@H]1CCCCN1C(=O)C(=O)C(CC)(C)C)CCc1ccccc1)(C)C

InChI 1/C27H39NO4/c1-7-26(3,4)22(18-17-20-14-10-9-11-15-20)32-25(31)21-16-12-13-19-28(21)24(30)23(29)27(5,6)8-2/h7,9-11,14-15,21-22H,1,8,12-13,16-19H2,2-6H3

InChI_3D 1S/C27H39NO4/c1-7-26(3,4)22(18-17-20-14-10-9-11-15-20)32-25(31)21-16-12-13-19-28(21)24(30)23(29)27(5,6)8-2/h7,9-11,14-15,21-22H,1,8,12-13,16-19H2,2-6H3/t21-,22-/m1/s1

AuxInfo 1/0/N:7,17,18,19,20,21,8,23,1,2,3,12,13,4,5,14,22,24,15,6,16,25,9,10,11,26,27,28,29,30,31,32/E:(3,4)(5,6)(10,11)(14,15)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;;;s12;s12;s13;s11s14;;;;;;s6;s17;s22;s24;s8s18s19s25;s9s20s21s23;s10s15s16;d9;d10;d11;s11s25;s1;s2;s3;s4;s5;s7;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:7.2459,1.817,0;7.079,2.803,0;6.4791,1.175,0;6.1357,3.1505,0;5.5359,1.5225,0;5.3594,2.512,0;1.782,5.8187,0;1.9518,4.8332,0;-.866,4.2604,0;0,3.7604,0;1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;3.2358,5.4258,0;3.8285,4.1418,0;-1.866,5.2604,0;.134,5.2604,0;4.4211,2.8577,0;-.866,6.2604,0;3.4828,3.2034,0;2.5444,3.5492,0;2.8901,4.4875,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;2.1987,2.6108,0;7.715,1.6441,0;7.4637,3.1223,0;6.5647,.6824,0;6.0523,3.6435,0;5.1526,1.2015,0;1.3128,5.9915,0;2.1663,6.1386,0;1.5675,4.5133,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;2.7667,5.5987,0;3.705,5.253,0;3.4087,5.895,0;4.0013,4.6109,0;3.6556,3.6726,0;4.2976,3.9689,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;.134,5.7604,0;.134,4.7604,0;.634,5.2604,0;4.5939,3.3269,0;4.2482,2.3886,0;-.366,6.2604,0;-1.366,6.2604,0;3.6556,3.6726,0;3.3099,2.7343,0;2.0752,3.722,0;

Duplicates CHEMBL108665_s0;CHEMBL178537

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108665_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108665_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108665_s0.sdf

Formula	C₂₇H₃₉NO₄
MW	441.61
InChIKey	XVWIYLDNZACHMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.98
logP	5.0675
PSA	63.68
MR	132.936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.42649
PM7_Total_Energy_ev	-5210.89391
PM7_Electronic_Energy_ev	-52970.39053
PM7_Dipole_Debye	5.05521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-0.062
PM7_COSMO_Area_square_ang	452.6
PM7_COSMO_Volue_cubic_ang	599.46
PM7_Electron_Affinity_ev	0.062
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	9.14
PM7_Global_Hardness_ev	4.57
PM7_Global_Softness_ev	0.2188183807439825
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-1.1425
PM7_Electrophilicity_ev	2.34742056892779
OPENEYE_Name	[(1~{R})-2,2-dimethyl-1-(2-phenylethyl)but-3-enyl] (2~{R})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)CCC(C(C=C)(C)C)OC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CC
Canonical_SMILES	C=CC([C@H](OC(=O)[C@H]1CCCCN1C(=O)C(=O)C(CC)(C)C)CCc1ccccc1)(C)C
InChI	1/C27H39NO4/c1-7-26(3,4)22(18-17-20-14-10-9-11-15-20)32-25(31)21-16-12-13-19-28(21)24(30)23(29)27(5,6)8-2/h7,9-11,14-15,21-22H,1,8,12-13,16-19H2,2-6H3
InChI_3D	1S/C27H39NO4/c1-7-26(3,4)22(18-17-20-14-10-9-11-15-20)32-25(31)21-16-12-13-19-28(21)24(30)23(29)27(5,6)8-2/h7,9-11,14-15,21-22H,1,8,12-13,16-19H2,2-6H3/t21-,22-/m1/s1
AuxInfo	1/0/N:7,17,18,19,20,21,8,23,1,2,3,12,13,4,5,14,22,24,15,6,16,25,9,10,11,26,27,28,29,30,31,32/E:(3,4)(5,6)(10,11)(14,15)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;;;s12;s12;s13;s11s14;;;;;;s6;s17;s22;s24;s8s18s19s25;s9s20s21s23;s10s15s16;d9;d10;d11;s11s25;s1;s2;s3;s4;s5;s7;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:7.2459,1.817,0;7.079,2.803,0;6.4791,1.175,0;6.1357,3.1505,0;5.5359,1.5225,0;5.3594,2.512,0;1.782,5.8187,0;1.9518,4.8332,0;-.866,4.2604,0;0,3.7604,0;1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;3.2358,5.4258,0;3.8285,4.1418,0;-1.866,5.2604,0;.134,5.2604,0;4.4211,2.8577,0;-.866,6.2604,0;3.4828,3.2034,0;2.5444,3.5492,0;2.8901,4.4875,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;2.1987,2.6108,0;7.715,1.6441,0;7.4637,3.1223,0;6.5647,.6824,0;6.0523,3.6435,0;5.1526,1.2015,0;1.3128,5.9915,0;2.1663,6.1386,0;1.5675,4.5133,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;2.7667,5.5987,0;3.705,5.253,0;3.4087,5.895,0;4.0013,4.6109,0;3.6556,3.6726,0;4.2976,3.9689,0;-1.866,4.7604,0;-1.866,5.7604,0;-2.366,5.2604,0;.134,5.7604,0;.134,4.7604,0;.634,5.2604,0;4.5939,3.3269,0;4.2482,2.3886,0;-.366,6.2604,0;-1.366,6.2604,0;3.6556,3.6726,0;3.3099,2.7343,0;2.0752,3.722,0;
Duplicates	CHEMBL108665_s0;CHEMBL178537
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108665_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108665_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108665_s0.sdf