CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108342_s0 (8904)

Formula C₂₃H₃₃NO₅

MW 403.52

InChIKey NTKXMMKMXDQCMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 3.4953

PSA 72.91

MR 116.127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.25478

PM7_Total_Energy_ev -4933.84207

PM7_Electronic_Energy_ev -43202.34818

PM7_Dipole_Debye 5.77106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev 0.057

PM7_COSMO_Area_square_ang 435.92

PM7_COSMO_Volue_cubic_ang 519.6

PM7_Electron_Affinity_ev -0.057

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.988

PM7_Global_Hardness_ev 4.494

PM7_Global_Softness_ev 0.22251891410769917

PM7_Chemical_Potential_ev -4.437

PM7_Electronigativity_ev 4.437

PM7_Back_Donation_Energy_ev -1.1235

PM7_Electrophilicity_ev 2.190361481975968

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

SMILES c1ccc(c(c1)CCCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CC)OC

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1ccccc1OC)(C)C

InChI 1/C23H33NO5/c1-5-23(2,3)20(25)21(26)24-15-9-8-13-18(24)22(27)29-16-10-12-17-11-6-7-14-19(17)28-4/h6-7,11,14,18H,5,8-10,12-13,15-16H2,1-4H3

InChI_3D 1S/C23H33NO5/c1-5-23(2,3)20(25)21(26)24-15-9-8-13-18(24)22(27)29-16-10-12-17-11-6-7-14-19(17)28-4/h6-7,11,14,18H,5,8-10,12-13,15-16H2,1-4H3/t18-/m0/s1

AuxInfo 1/0/N:15,16,17,18,20,1,2,10,11,21,3,19,12,4,13,22,5,14,6,7,8,9,23,24,25,26,27,28,29/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;s11;s9s12;;;;;s5;s15;s19;s21;s7s16s17s20;s8s13s14;d7;d8;d9;s6s18;s9s22;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:5.0472,-2.1743,0;6.0337,-2.0103,0;4.4075,-1.4056,0;6.384,-1.0681,0;4.7578,-.4635,0;5.7478,-.2899,0;-.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;-1.866,5.2604,0;.134,5.2604,0;7.0823,.8143,0;4.118,.3051,0;-.866,6.2604,0;3.4782,1.0737,0;2.8385,1.8422,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;6.0963,.6474,0;2.1987,2.6108,0;4.873,-2.6429,0;6.3519,-2.3959,0;3.9146,-1.4898,0;6.8773,-.9861,0;.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;-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;7.1657,.3213,0;6.9988,1.3073,0;7.5753,.8977,0;3.7337,-.0148,0;4.5023,.625,0;-.366,6.2604,0;-1.366,6.2604,0;3.094,.7538,0;3.8625,1.3936,0;2.4542,1.5224,0;3.2227,2.1621,0;

Duplicates CHEMBL108342_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108342_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108342_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108342_s0.sdf

Formula	C₂₃H₃₃NO₅
MW	403.52
InChIKey	NTKXMMKMXDQCMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	3.4953
PSA	72.91
MR	116.127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.25478
PM7_Total_Energy_ev	-4933.84207
PM7_Electronic_Energy_ev	-43202.34818
PM7_Dipole_Debye	5.77106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	0.057
PM7_COSMO_Area_square_ang	435.92
PM7_COSMO_Volue_cubic_ang	519.6
PM7_Electron_Affinity_ev	-0.057
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.988
PM7_Global_Hardness_ev	4.494
PM7_Global_Softness_ev	0.22251891410769917
PM7_Chemical_Potential_ev	-4.437
PM7_Electronigativity_ev	4.437
PM7_Back_Donation_Energy_ev	-1.1235
PM7_Electrophilicity_ev	2.190361481975968
OPENEYE_Name	3-(2-methoxyphenyl)propyl (2~{S})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1ccc(c(c1)CCCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CC)OC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1ccccc1OC)(C)C
InChI	1/C23H33NO5/c1-5-23(2,3)20(25)21(26)24-15-9-8-13-18(24)22(27)29-16-10-12-17-11-6-7-14-19(17)28-4/h6-7,11,14,18H,5,8-10,12-13,15-16H2,1-4H3
InChI_3D	1S/C23H33NO5/c1-5-23(2,3)20(25)21(26)24-15-9-8-13-18(24)22(27)29-16-10-12-17-11-6-7-14-19(17)28-4/h6-7,11,14,18H,5,8-10,12-13,15-16H2,1-4H3/t18-/m0/s1
AuxInfo	1/0/N:15,16,17,18,20,1,2,10,11,21,3,19,12,4,13,22,5,14,6,7,8,9,23,24,25,26,27,28,29/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s10;s10;s11;s9s12;;;;;s5;s15;s19;s21;s7s16s17s20;s8s13s14;d7;d8;d9;s6s18;s9s22;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:5.0472,-2.1743,0;6.0337,-2.0103,0;4.4075,-1.4056,0;6.384,-1.0681,0;4.7578,-.4635,0;5.7478,-.2899,0;-.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;-1.866,5.2604,0;.134,5.2604,0;7.0823,.8143,0;4.118,.3051,0;-.866,6.2604,0;3.4782,1.0737,0;2.8385,1.8422,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;6.0963,.6474,0;2.1987,2.6108,0;4.873,-2.6429,0;6.3519,-2.3959,0;3.9146,-1.4898,0;6.8773,-.9861,0;.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;-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;7.1657,.3213,0;6.9988,1.3073,0;7.5753,.8977,0;3.7337,-.0148,0;4.5023,.625,0;-.366,6.2604,0;-1.366,6.2604,0;3.094,.7538,0;3.8625,1.3936,0;2.4542,1.5224,0;3.2227,2.1621,0;
Duplicates	CHEMBL108342_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108342_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108342_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108342_s0.sdf