CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108755_s0 (9376)

Formula C₂₃H₃₃NO₄

MW 387.52

InChIKey LHVXLIXPVPKMJR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4.62

logP 3.8768

PSA 63.68

MR 114.442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.54767

PM7_Total_Energy_ev -4638.8662

PM7_Electronic_Energy_ev -43007.60293

PM7_Dipole_Debye 4.47594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev 0.042

PM7_COSMO_Area_square_ang 389.63

PM7_COSMO_Volue_cubic_ang 515.55

PM7_Electron_Affinity_ev -0.042

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 9.362

PM7_Global_Hardness_ev 4.681

PM7_Global_Softness_ev 0.21362956633198035

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.17025

PM7_Electrophilicity_ev 2.2986884212775047

OPENEYE_Name 4-phenylbutyl (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

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

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCCc1ccccc1)(C)C

InChI 1/C23H33NO4/c1-4-23(2,3)20(25)21(26)24-16-10-8-15-19(24)22(27)28-17-11-9-14-18-12-6-5-7-13-18/h5-7,12-13,19H,4,8-11,14-17H2,1-3H3

InChI_3D 1S/C23H33NO4/c1-4-23(2,3)20(25)21(26)24-16-10-8-15-19(24)22(27)28-17-11-9-14-18-12-6-5-7-13-18/h5-7,12-13,19H,4,8-11,14-17H2,1-3H3/t19-/m0/s1

AuxInfo 1/0/N:15,16,17,19,1,2,3,10,20,11,21,4,5,18,12,13,22,6,14,7,8,9,23,24,25,26,27,28/E:(2,3)(6,7)(12,13)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;s11;s9s12;;;;s6;s15;s18;s20;s21;s7s16s17s19;s8s13s14;d7;d8;d9;s9s22;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:9.832,-.9759,0;9.4945,-.0345,0;9.1899,-1.7425,0;8.5049,.142,0;8.2003,-1.566,0;7.8528,-.6229,0;-.866,4.2604,0;0,3.7604,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;6.8683,-.4473,0;-.866,6.2604,0;5.8839,-.2717,0;4.8994,-.0961,0;3.9149,.0795,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;3.2346,1.9602,0;2.9305,.2551,0;10.3242,-1.0637,0;9.8172,.3474,0;9.3606,-2.2125,0;8.3362,.6127,0;7.8793,-1.9494,0;.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;1.0404,1.9719,0;-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;6.9561,.045,0;6.7805,-.9395,0;-.366,6.2604,0;-1.366,6.2604,0;5.9717,.2205,0;5.7961,-.7639,0;4.9872,.3961,0;4.8116,-.5883,0;4.0027,.5717,0;3.8272,-.4128,0;

Duplicates CHEMBL108755_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108755_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108755_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108755_s0.sdf

Formula	C₂₃H₃₃NO₄
MW	387.52
InChIKey	LHVXLIXPVPKMJR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4.62
logP	3.8768
PSA	63.68
MR	114.442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.54767
PM7_Total_Energy_ev	-4638.8662
PM7_Electronic_Energy_ev	-43007.60293
PM7_Dipole_Debye	4.47594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	0.042
PM7_COSMO_Area_square_ang	389.63
PM7_COSMO_Volue_cubic_ang	515.55
PM7_Electron_Affinity_ev	-0.042
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	9.362
PM7_Global_Hardness_ev	4.681
PM7_Global_Softness_ev	0.21362956633198035
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.17025
PM7_Electrophilicity_ev	2.2986884212775047
OPENEYE_Name	4-phenylbutyl (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)CCCCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCCc1ccccc1)(C)C
InChI	1/C23H33NO4/c1-4-23(2,3)20(25)21(26)24-16-10-8-15-19(24)22(27)28-17-11-9-14-18-12-6-5-7-13-18/h5-7,12-13,19H,4,8-11,14-17H2,1-3H3
InChI_3D	1S/C23H33NO4/c1-4-23(2,3)20(25)21(26)24-16-10-8-15-19(24)22(27)28-17-11-9-14-18-12-6-5-7-13-18/h5-7,12-13,19H,4,8-11,14-17H2,1-3H3/t19-/m0/s1
AuxInfo	1/0/N:15,16,17,19,1,2,3,10,20,11,21,4,5,18,12,13,22,6,14,7,8,9,23,24,25,26,27,28/E:(2,3)(6,7)(12,13)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;s11;s9s12;;;;s6;s15;s18;s20;s21;s7s16s17s19;s8s13s14;d7;d8;d9;s9s22;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:9.832,-.9759,0;9.4945,-.0345,0;9.1899,-1.7425,0;8.5049,.142,0;8.2003,-1.566,0;7.8528,-.6229,0;-.866,4.2604,0;0,3.7604,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;6.8683,-.4473,0;-.866,6.2604,0;5.8839,-.2717,0;4.8994,-.0961,0;3.9149,.0795,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;3.2346,1.9602,0;2.9305,.2551,0;10.3242,-1.0637,0;9.8172,.3474,0;9.3606,-2.2125,0;8.3362,.6127,0;7.8793,-1.9494,0;.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;1.0404,1.9719,0;-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;6.9561,.045,0;6.7805,-.9395,0;-.366,6.2604,0;-1.366,6.2604,0;5.9717,.2205,0;5.7961,-.7639,0;4.9872,.3961,0;4.8116,-.5883,0;4.0027,.5717,0;3.8272,-.4128,0;
Duplicates	CHEMBL108755_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108755_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108755_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108755_s0.sdf