CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109633_s0 (10358)

Formula C₂₂H₃₃NO₄

MW 375.51

InChIKey OTRNZHCNNPSPJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 3.2785

PSA 66.84

MR 110.597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.89888

PM7_Total_Energy_ev -4516.31663

PM7_Electronic_Energy_ev -41019.44345

PM7_Dipole_Debye 3.32804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev 0.206

PM7_COSMO_Area_square_ang 383.96

PM7_COSMO_Volue_cubic_ang 498.16

PM7_Electron_Affinity_ev -0.206

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 9.5

PM7_Global_Hardness_ev 4.75

PM7_Global_Softness_ev 0.21052631578947367

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -1.1875

PM7_Electrophilicity_ev 2.173466947368421

OPENEYE_Name 3-phenylpropyl (2~{S})-1-[(2~{R})-2-hydroxy-3,3-dimethyl-pentanoyl]piperidine-2-carboxylate

SMILES c1ccc(cc1)CCCOC(=O)C2CCCCN2C(=O)C(C(C)(C)CC)O

Canonical_SMILES CCC([C@H](C(=O)N1CCCC[C@H]1C(=O)OCCCc1ccccc1)O)(C)C

InChI 1/C22H33NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h5-7,11-12,18-19,24H,4,8-10,13-16H2,1-3H3

InChI_3D 1S/C22H33NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h5-7,11-12,18-19,24H,4,8-10,13-16H2,1-3H3/t18-,19-/m0/s1

AuxInfo 1/0/N:14,15,16,18,1,2,3,9,10,19,4,5,17,11,12,20,6,13,21,8,7,22,23,26,25,24,27/E:(2,3)(6,7)(11,12)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s7s11;;;;s6;s14;s17;s19;s8;s15s16s18s21;s8s12s13;d7;d8;s21;s7s20;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;/rC:6.044,-2.0086,0;5.0589,-2.1812,0;6.3924,-1.0712,0;4.4159,-1.4087,0;5.7493,-.2987,0;4.7578,-.4635,0;1.2132,2.441,0;0,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.7321,6.4925,0;-2.5981,5.2604,0;-2.2321,3.8944,0;4.118,.3051,0;-1.2321,5.6264,0;3.4782,1.0737,0;2.8385,1.8422,0;-.866,4.2604,0;-1.7321,4.7604,0;0,2.0104,0;.5734,3.2096,0;.866,4.2604,0;-.366,5.1264,0;2.1987,2.6108,0;6.3639,-2.3929,0;4.8868,-2.6506,0;6.8853,-.987,0;3.9234,-1.495,0;5.9236,.17,0;.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;-.299,6.2425,0;-1.1651,6.7425,0;-.4821,6.9255,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-3.0311,5.5104,0;-2.6651,4.1444,0;-1.799,3.6444,0;-2.4821,3.4614,0;3.7337,-.0148,0;4.5023,.625,0;-1.6651,5.8764,0;-.799,5.3764,0;3.094,.7538,0;3.8625,1.3936,0;2.4542,1.5224,0;3.2227,2.1621,0;-1.116,3.8274,0;.134,5.1264,0;

Duplicates CHEMBL109633_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109633_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109633_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109633_s0.sdf

Formula	C₂₂H₃₃NO₄
MW	375.51
InChIKey	OTRNZHCNNPSPJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	3.2785
PSA	66.84
MR	110.597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.89888
PM7_Total_Energy_ev	-4516.31663
PM7_Electronic_Energy_ev	-41019.44345
PM7_Dipole_Debye	3.32804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	0.206
PM7_COSMO_Area_square_ang	383.96
PM7_COSMO_Volue_cubic_ang	498.16
PM7_Electron_Affinity_ev	-0.206
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	9.5
PM7_Global_Hardness_ev	4.75
PM7_Global_Softness_ev	0.21052631578947367
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-1.1875
PM7_Electrophilicity_ev	2.173466947368421
OPENEYE_Name	3-phenylpropyl (2~{S})-1-[(2~{R})-2-hydroxy-3,3-dimethyl-pentanoyl]piperidine-2-carboxylate
SMILES	c1ccc(cc1)CCCOC(=O)C2CCCCN2C(=O)C(C(C)(C)CC)O
Canonical_SMILES	CCC([C@H](C(=O)N1CCCC[C@H]1C(=O)OCCCc1ccccc1)O)(C)C
InChI	1/C22H33NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h5-7,11-12,18-19,24H,4,8-10,13-16H2,1-3H3
InChI_3D	1S/C22H33NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h5-7,11-12,18-19,24H,4,8-10,13-16H2,1-3H3/t18-,19-/m0/s1
AuxInfo	1/0/N:14,15,16,18,1,2,3,9,10,19,4,5,17,11,12,20,6,13,21,8,7,22,23,26,25,24,27/E:(2,3)(6,7)(11,12)/rA:60cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s7s11;;;;s6;s14;s17;s19;s8;s15s16s18s21;s8s12s13;d7;d8;s21;s7s20;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;/rC:6.044,-2.0086,0;5.0589,-2.1812,0;6.3924,-1.0712,0;4.4159,-1.4087,0;5.7493,-.2987,0;4.7578,-.4635,0;1.2132,2.441,0;0,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.7321,6.4925,0;-2.5981,5.2604,0;-2.2321,3.8944,0;4.118,.3051,0;-1.2321,5.6264,0;3.4782,1.0737,0;2.8385,1.8422,0;-.866,4.2604,0;-1.7321,4.7604,0;0,2.0104,0;.5734,3.2096,0;.866,4.2604,0;-.366,5.1264,0;2.1987,2.6108,0;6.3639,-2.3929,0;4.8868,-2.6506,0;6.8853,-.987,0;3.9234,-1.495,0;5.9236,.17,0;.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;-.299,6.2425,0;-1.1651,6.7425,0;-.4821,6.9255,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-3.0311,5.5104,0;-2.6651,4.1444,0;-1.799,3.6444,0;-2.4821,3.4614,0;3.7337,-.0148,0;4.5023,.625,0;-1.6651,5.8764,0;-.799,5.3764,0;3.094,.7538,0;3.8625,1.3936,0;2.4542,1.5224,0;3.2227,2.1621,0;-1.116,3.8274,0;.134,5.1264,0;
Duplicates	CHEMBL109633_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109633_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109633_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109633_s0.sdf