CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108236_s0 (8800)

Formula C₂₉H₃₅NO₆

MW 493.6

InChIKey PUENWFFFPYHGOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.68

logP 4.9567

PSA 82.14

MR 140.185

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.75194

PM7_Total_Energy_ev -5992.18383

PM7_Electronic_Energy_ev -58760.29146

PM7_Dipole_Debye 4.35576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -0.03

PM7_COSMO_Area_square_ang 487.68

PM7_COSMO_Volue_cubic_ang 620.57

PM7_Electron_Affinity_ev 0.03

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 8.764

PM7_Global_Hardness_ev 4.382

PM7_Global_Softness_ev 0.22820629849383842

PM7_Chemical_Potential_ev -4.412

PM7_Electronigativity_ev 4.412

PM7_Back_Donation_Energy_ev -1.0955

PM7_Electrophilicity_ev 2.221102692834322

OPENEYE_Name [(1~{S})-3-(1,3-benzodioxol-5-yl)-1-phenyl-propyl] (2~{R})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate

SMILES c1ccc(cc1)C(CCc2ccc3c(c2)OCO3)OC(=O)C4CCCCN4C(=O)C(=O)C(C)(C)CC

Canonical_SMILES CCC(C(=O)C(=O)N1CCCC[C@@H]1C(=O)O[C@H](c1ccccc1)CCc1ccc2c(c1)OCO2)(C)C

InChI 1/C29H35NO6/c1-4-29(2,3)26(31)27(32)30-17-9-8-12-22(30)28(33)36-23(21-10-6-5-7-11-21)15-13-20-14-16-24-25(18-20)35-19-34-24/h5-7,10-11,14,16,18,22-23H,4,8-9,12-13,15,17,19H2,1-3H3

InChI_3D 1S/C29H35NO6/c1-4-29(2,3)26(31)27(32)30-17-9-8-12-22(30)28(33)36-23(21-10-6-5-7-11-21)15-13-20-14-16-24-25(18-20)35-19-34-24/h5-7,10-11,14,16,18,22-23H,4,8-9,12-13,15,17,19H2,1-3H3/t22-,23+/m1/s1

AuxInfo 1/0/N:22,23,24,26,1,2,3,16,17,4,5,18,25,6,27,7,19,8,20,10,9,21,28,11,12,13,14,15,29,30,31,32,33,34,35,36/E:(2,3)(6,7)(10,11)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s13;;;s16;s16;s17;;s15s18;;;;s10;s22;s25;s9s27;s13s23s24s26;s14s19s21;d13;d14;d15;s11s20;s12s20;s15s28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:7.921,1.1243,0;7.5836,2.0657,0;7.279,.3577,0;6.594,2.2422,0;6.2894,.5342,0;5.6912,5.0815,0;5.8721,6.0707,0;3.9814,5.3838,0;5.9419,1.4773,0;4.7458,4.738,0;5.0983,6.7131,0;4.1518,6.3692,0;-.866,4.2604,0;0,3.7604,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.0958,7.9978,0;.8675,1.5027,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;4.5702,3.7535,0;-.866,6.2604,0;4.3947,2.7691,0;4.2191,1.7846,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;2.9305,.2551,0;5.0636,7.7196,0;3.5321,7.1631,0;3.2346,1.9602,0;8.4133,1.0366,0;7.9063,2.4476,0;7.4497,-.1123,0;6.4253,2.7129,0;5.9684,.1508,0;6.0731,4.7588,0;6.3421,6.2415,0;3.5116,5.2128,0;.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;4.2834,8.4613,0;3.6544,8.2328,0;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;4.078,3.8413,0;5.0625,3.6658,0;-.366,6.2604,0;-1.366,6.2604,0;3.9024,2.8569,0;4.8869,2.6813,0;4.1313,1.2924,0;

Duplicates CHEMBL108236_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108236_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108236_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108236_s0.sdf

Formula	C₂₉H₃₅NO₆
MW	493.6
InChIKey	PUENWFFFPYHGOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.68
logP	4.9567
PSA	82.14
MR	140.185
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.75194
PM7_Total_Energy_ev	-5992.18383
PM7_Electronic_Energy_ev	-58760.29146
PM7_Dipole_Debye	4.35576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-0.03
PM7_COSMO_Area_square_ang	487.68
PM7_COSMO_Volue_cubic_ang	620.57
PM7_Electron_Affinity_ev	0.03
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	8.764
PM7_Global_Hardness_ev	4.382
PM7_Global_Softness_ev	0.22820629849383842
PM7_Chemical_Potential_ev	-4.412
PM7_Electronigativity_ev	4.412
PM7_Back_Donation_Energy_ev	-1.0955
PM7_Electrophilicity_ev	2.221102692834322
OPENEYE_Name	[(1~{S})-3-(1,3-benzodioxol-5-yl)-1-phenyl-propyl] (2~{R})-1-(3,3-dimethyl-2-oxo-pentanoyl)piperidine-2-carboxylate
SMILES	c1ccc(cc1)C(CCc2ccc3c(c2)OCO3)OC(=O)C4CCCCN4C(=O)C(=O)C(C)(C)CC
Canonical_SMILES	CCC(C(=O)C(=O)N1CCCC[C@@H]1C(=O)O[C@H](c1ccccc1)CCc1ccc2c(c1)OCO2)(C)C
InChI	1/C29H35NO6/c1-4-29(2,3)26(31)27(32)30-17-9-8-12-22(30)28(33)36-23(21-10-6-5-7-11-21)15-13-20-14-16-24-25(18-20)35-19-34-24/h5-7,10-11,14,16,18,22-23H,4,8-9,12-13,15,17,19H2,1-3H3
InChI_3D	1S/C29H35NO6/c1-4-29(2,3)26(31)27(32)30-17-9-8-12-22(30)28(33)36-23(21-10-6-5-7-11-21)15-13-20-14-16-24-25(18-20)35-19-34-24/h5-7,10-11,14,16,18,22-23H,4,8-9,12-13,15,17,19H2,1-3H3/t22-,23+/m1/s1
AuxInfo	1/0/N:22,23,24,26,1,2,3,16,17,4,5,18,25,6,27,7,19,8,20,10,9,21,28,11,12,13,14,15,29,30,31,32,33,34,35,36/E:(2,3)(6,7)(10,11)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s13;;;s16;s16;s17;;s15s18;;;;s10;s22;s25;s9s27;s13s23s24s26;s14s19s21;d13;d14;d15;s11s20;s12s20;s15s28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:7.921,1.1243,0;7.5836,2.0657,0;7.279,.3577,0;6.594,2.2422,0;6.2894,.5342,0;5.6912,5.0815,0;5.8721,6.0707,0;3.9814,5.3838,0;5.9419,1.4773,0;4.7458,4.738,0;5.0983,6.7131,0;4.1518,6.3692,0;-.866,4.2604,0;0,3.7604,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.0958,7.9978,0;.8675,1.5027,0;-.866,7.2604,0;-1.866,5.2604,0;.134,5.2604,0;4.5702,3.7535,0;-.866,6.2604,0;4.3947,2.7691,0;4.2191,1.7846,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;2.9305,.2551,0;5.0636,7.7196,0;3.5321,7.1631,0;3.2346,1.9602,0;8.4133,1.0366,0;7.9063,2.4476,0;7.4497,-.1123,0;6.4253,2.7129,0;5.9684,.1508,0;6.0731,4.7588,0;6.3421,6.2415,0;3.5116,5.2128,0;.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;4.2834,8.4613,0;3.6544,8.2328,0;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;4.078,3.8413,0;5.0625,3.6658,0;-.366,6.2604,0;-1.366,6.2604,0;3.9024,2.8569,0;4.8869,2.6813,0;4.1313,1.2924,0;
Duplicates	CHEMBL108236_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108236_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108236_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108236_s0.sdf