CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108444_s0 (9034)

Formula C₂₃H₃₂N₂O₄

MW 400.52

InChIKey QZYBFLXUPZCUHM-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 2.5655

PSA 86.71

MR 115.466

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.66953

PM7_Total_Energy_ev -4811.43891

PM7_Electronic_Energy_ev -45956.1538

PM7_Dipole_Debye 3.94649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 388.65

PM7_COSMO_Volue_cubic_ang 509.89

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 8.891

PM7_Global_Hardness_ev 4.4455

PM7_Global_Softness_ev 0.22494657518839276

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -1.111375

PM7_Electrophilicity_ev 2.513694325722641

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-benzyl-2-hydroxy-ethyl]-1-(2-cyclohexyl-2-oxo-acetyl)piperidine-2-carboxamide

SMILES c1ccc(cc1)CC(CO)NC(=O)C2CCCCN2C(=O)C(=O)C3CCCCC3

Canonical_SMILES OC[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1C(=O)C(=O)C1CCCCC1

InChI 1/C23H32N2O4/c26-16-19(15-17-9-3-1-4-10-17)24-22(28)20-13-7-8-14-25(20)23(29)21(27)18-11-5-2-6-12-18/h1,3-4,9-10,18-20,26H,2,5-8,11-16H2,(H,24,28)/f/h24H

InChI_3D 1S/C23H32N2O4/c26-16-19(15-17-9-3-1-4-10-17)24-22(28)20-13-7-8-14-25(20)23(29)21(27)18-11-5-2-6-12-18/h1,3-4,9-10,18-20,26H,2,5-8,11-16H2,(H,24,28)/t19-,20-/m0/s1

AuxInfo 1/1/N:1,10,2,3,11,12,13,14,4,5,15,16,17,18,21,22,6,19,23,20,7,9,8,25,24,29,26,28,27/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;;s13;s11;s12;s13;s14;s7s15s16;s9s17;s6;;s21s22;s8s18s20;s9s23;d7;d8;d9;s22;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;s22;s22;s23;s25;s29;/rC:5.4042,-1.24,0;5.7526,-.3027,0;4.4192,-1.4127,0;5.1095,.4699,0;3.7761,-.6401,0;4.118,.3051,0;-.866,4.2604,0;0,3.7604,0;1.2132,2.441,0;-2.1613,7.5479,0;-2.5042,6.6085,0;-1.1773,7.7264,0;;-.8675,.4975,0;-1.8566,5.8398,0;-.5297,6.9576,0;.8675,.4975,0;-.8675,1.5027,0;-.866,6.0104,0;.8675,1.5027,0;3.4782,1.0737,0;3.607,2.482,0;2.8385,1.8422,0;0,2.0104,0;2.1987,2.6108,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;4.3756,3.1218,0;5.7241,-1.6243,0;6.2455,-.2185,0;4.247,-1.8821,0;5.2838,.9386,0;3.2836,-.7264,0;-2.1628,8.0479,0;-2.6538,7.6342,0;-2.9372,6.8585,0;-2.8252,6.2252,0;-.7451,7.9776,0;-1.3502,8.1955,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-2.2896,5.5898,0;-1.6865,5.3696,0;-.0952,6.7102,0;-.2098,7.3419,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.3733,5.9255,0;1.3597,1.4149,0;3.8625,1.3936,0;3.094,.7538,0;3.9269,2.0977,0;3.2871,2.8663,0;2.4542,1.5224,0;2.3716,3.08,0;4.8448,2.9489,0;

Duplicates CHEMBL108444_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108444_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108444_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108444_s0.sdf

Formula	C₂₃H₃₂N₂O₄
MW	400.52
InChIKey	QZYBFLXUPZCUHM-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	2.5655
PSA	86.71
MR	115.466
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.66953
PM7_Total_Energy_ev	-4811.43891
PM7_Electronic_Energy_ev	-45956.1538
PM7_Dipole_Debye	3.94649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	388.65
PM7_COSMO_Volue_cubic_ang	509.89
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	8.891
PM7_Global_Hardness_ev	4.4455
PM7_Global_Softness_ev	0.22494657518839276
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-1.111375
PM7_Electrophilicity_ev	2.513694325722641
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-benzyl-2-hydroxy-ethyl]-1-(2-cyclohexyl-2-oxo-acetyl)piperidine-2-carboxamide
SMILES	c1ccc(cc1)CC(CO)NC(=O)C2CCCCN2C(=O)C(=O)C3CCCCC3
Canonical_SMILES	OC[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1C(=O)C(=O)C1CCCCC1
InChI	1/C23H32N2O4/c26-16-19(15-17-9-3-1-4-10-17)24-22(28)20-13-7-8-14-25(20)23(29)21(27)18-11-5-2-6-12-18/h1,3-4,9-10,18-20,26H,2,5-8,11-16H2,(H,24,28)/f/h24H
InChI_3D	1S/C23H32N2O4/c26-16-19(15-17-9-3-1-4-10-17)24-22(28)20-13-7-8-14-25(20)23(29)21(27)18-11-5-2-6-12-18/h1,3-4,9-10,18-20,26H,2,5-8,11-16H2,(H,24,28)/t19-,20-/m0/s1
AuxInfo	1/1/N:1,10,2,3,11,12,13,14,4,5,15,16,17,18,21,22,6,19,23,20,7,9,8,25,24,29,26,28,27/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;;s13;s11;s12;s13;s14;s7s15s16;s9s17;s6;;s21s22;s8s18s20;s9s23;d7;d8;d9;s22;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;s22;s22;s23;s25;s29;/rC:5.4042,-1.24,0;5.7526,-.3027,0;4.4192,-1.4127,0;5.1095,.4699,0;3.7761,-.6401,0;4.118,.3051,0;-.866,4.2604,0;0,3.7604,0;1.2132,2.441,0;-2.1613,7.5479,0;-2.5042,6.6085,0;-1.1773,7.7264,0;;-.8675,.4975,0;-1.8566,5.8398,0;-.5297,6.9576,0;.8675,.4975,0;-.8675,1.5027,0;-.866,6.0104,0;.8675,1.5027,0;3.4782,1.0737,0;3.607,2.482,0;2.8385,1.8422,0;0,2.0104,0;2.1987,2.6108,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;4.3756,3.1218,0;5.7241,-1.6243,0;6.2455,-.2185,0;4.247,-1.8821,0;5.2838,.9386,0;3.2836,-.7264,0;-2.1628,8.0479,0;-2.6538,7.6342,0;-2.9372,6.8585,0;-2.8252,6.2252,0;-.7451,7.9776,0;-1.3502,8.1955,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;-2.2896,5.5898,0;-1.6865,5.3696,0;-.0952,6.7102,0;-.2098,7.3419,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.3733,5.9255,0;1.3597,1.4149,0;3.8625,1.3936,0;3.094,.7538,0;3.9269,2.0977,0;3.2871,2.8663,0;2.4542,1.5224,0;2.3716,3.08,0;4.8448,2.9489,0;
Duplicates	CHEMBL108444_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108444_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108444_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108444_s0.sdf