CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110207_s0 (11024)

Formula C₂₈H₄₁NO₄

MW 455.64

InChIKey PANCOFAQARSQHI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 11

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 6.51

logP 5.4356

PSA 63.68

MR 136.363

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.39049

PM7_Total_Energy_ev -5361.67526

PM7_Electronic_Energy_ev -54694.66218

PM7_Dipole_Debye 4.35757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.356

PM7_LUMO_Energy_ev -0.003

PM7_COSMO_Area_square_ang 471.41

PM7_COSMO_Volue_cubic_ang 607.19

PM7_Electron_Affinity_ev 0.003

PM7_Ionization_Energy_ev 9.356

PM7_Energy_Gap_ev 9.353

PM7_Global_Hardness_ev 4.6765

PM7_Global_Softness_ev 0.21383513311237037

PM7_Chemical_Potential_ev -4.6795

PM7_Electronigativity_ev 4.6795

PM7_Back_Donation_Energy_ev -1.169125

PM7_Electrophilicity_ev 2.341250962258099

OPENEYE_Name [(1~{S})-1-cyclohexyl-3-phenyl-propyl] (2~{R})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

SMILES c1ccc(cc1)CCC(C2CCCCC2)OC(=O)C3CCCCN3C(=O)C(=O)C(C)(C)CC

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@@H]1C(=O)O[C@H](C1CCCCC1)CCc1ccccc1)(C)C

InChI 1/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5,7-8,13-14,22-24H,4,6,9-12,15-20H2,1-3H3

InChI_3D 1S/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5,7-8,13-14,22-24H,4,6,9-12,15-20H2,1-3H3/t23-,24+/m1/s1

AuxInfo 1/0/N:21,22,23,25,1,10,2,3,11,12,13,14,4,5,16,17,15,24,26,18,6,20,19,27,7,8,9,28,29,30,31,32,33/E:(2,3)(7,8)(9,10)(13,14)(15,16)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;;s13;s13;s11;s12;s14;s9s15;s16s17;;;;s6;s21;s24;s20s26;s7s22s23s25;s8s18s19;d7;d8;d9;s9s27;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:4.2766,8.2506,0;3.2906,8.0837,0;4.9186,7.4839,0;2.9431,7.1405,0;4.5711,6.5407,0;3.5816,6.3642,0;-.866,4.2604,0;0,3.7604,0;1.2132,2.441,0;5.1814,1.1972,0;4.1814,1.2002,0;5.689,2.0588,0;;-.8675,.4975,0;.8675,.4975,0;3.6839,2.0737,0;5.1916,2.9323,0;-.8675,1.5027,0;.8675,1.5027,0;4.1865,2.9442,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;3.2358,5.4258,0;-.866,6.2604,0;2.8901,4.4875,0;2.5444,3.5492,0;-.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;4.4494,8.7198,0;2.9712,8.4684,0;5.4112,7.5695,0;2.4501,7.057,0;4.8921,6.1573,0;5.6501,1.023,0;5.0922,.7052,0;4.2663,.7074,0;3.7107,1.0315,0;6.0743,2.3776,0;6.0695,1.7344,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.2997,1.7538,0;3.3015,2.3958,0;5.1096,3.4255,0;5.6628,3.0996,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.2772,3.4359,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;-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;2.7667,5.5987,0;3.705,5.253,0;-.366,6.2604,0;-1.366,6.2604,0;2.421,4.6603,0;3.3593,4.3146,0;2.0752,3.722,0;

Duplicates CHEMBL110207_s0;CHEMBL321038_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110207_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110207_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110207_s0.sdf

Formula	C₂₈H₄₁NO₄
MW	455.64
InChIKey	PANCOFAQARSQHI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	11
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	6.51
logP	5.4356
PSA	63.68
MR	136.363
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.39049
PM7_Total_Energy_ev	-5361.67526
PM7_Electronic_Energy_ev	-54694.66218
PM7_Dipole_Debye	4.35757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.356
PM7_LUMO_Energy_ev	-0.003
PM7_COSMO_Area_square_ang	471.41
PM7_COSMO_Volue_cubic_ang	607.19
PM7_Electron_Affinity_ev	0.003
PM7_Ionization_Energy_ev	9.356
PM7_Energy_Gap_ev	9.353
PM7_Global_Hardness_ev	4.6765
PM7_Global_Softness_ev	0.21383513311237037
PM7_Chemical_Potential_ev	-4.6795
PM7_Electronigativity_ev	4.6795
PM7_Back_Donation_Energy_ev	-1.169125
PM7_Electrophilicity_ev	2.341250962258099
OPENEYE_Name	[(1~{S})-1-cyclohexyl-3-phenyl-propyl] (2~{R})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)CCC(C2CCCCC2)OC(=O)C3CCCCN3C(=O)C(=O)C(C)(C)CC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@@H]1C(=O)O[C@H](C1CCCCC1)CCc1ccccc1)(C)C
InChI	1/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5,7-8,13-14,22-24H,4,6,9-12,15-20H2,1-3H3
InChI_3D	1S/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5,7-8,13-14,22-24H,4,6,9-12,15-20H2,1-3H3/t23-,24+/m1/s1
AuxInfo	1/0/N:21,22,23,25,1,10,2,3,11,12,13,14,4,5,16,17,15,24,26,18,6,20,19,27,7,8,9,28,29,30,31,32,33/E:(2,3)(7,8)(9,10)(13,14)(15,16)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;;s13;s13;s11;s12;s14;s9s15;s16s17;;;;s6;s21;s24;s20s26;s7s22s23s25;s8s18s19;d7;d8;d9;s9s27;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:4.2766,8.2506,0;3.2906,8.0837,0;4.9186,7.4839,0;2.9431,7.1405,0;4.5711,6.5407,0;3.5816,6.3642,0;-.866,4.2604,0;0,3.7604,0;1.2132,2.441,0;5.1814,1.1972,0;4.1814,1.2002,0;5.689,2.0588,0;;-.8675,.4975,0;.8675,.4975,0;3.6839,2.0737,0;5.1916,2.9323,0;-.8675,1.5027,0;.8675,1.5027,0;4.1865,2.9442,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;3.2358,5.4258,0;-.866,6.2604,0;2.8901,4.4875,0;2.5444,3.5492,0;-.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;4.4494,8.7198,0;2.9712,8.4684,0;5.4112,7.5695,0;2.4501,7.057,0;4.8921,6.1573,0;5.6501,1.023,0;5.0922,.7052,0;4.2663,.7074,0;3.7107,1.0315,0;6.0743,2.3776,0;6.0695,1.7344,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.2997,1.7538,0;3.3015,2.3958,0;5.1096,3.4255,0;5.6628,3.0996,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.2772,3.4359,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;-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;2.7667,5.5987,0;3.705,5.253,0;-.366,6.2604,0;-1.366,6.2604,0;2.421,4.6603,0;3.3593,4.3146,0;2.0752,3.722,0;
Duplicates	CHEMBL110207_s0;CHEMBL321038_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110207_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110207_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110207_s0.sdf