CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110695_p0 (11570)

Formula C₂₉H₃₉N₃O₆

MW 525.64

InChIKey JGBSZAYMYUICNA-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.64

logP 3.5026

PSA 101.31

MR 148.991

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.50594

PM7_Total_Energy_ev -6418.77862

PM7_Electronic_Energy_ev -65554.24973

PM7_Dipole_Debye 6.6896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 530.89

PM7_COSMO_Volue_cubic_ang 660.84

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 2.347116298408173

OPENEYE_Name (1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[2-(2-oxo-1-pyridyl)ethyl]pyrrolidine-3-carboxylic acid

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)CCn4ccccc4=O)CC(=O)N(CCCC)CCCC)OCO2

Canonical_SMILES CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CCn1ccccc1=O)C(=O)O)c1ccc2c(c1)OCO2)CCCC

InChI 1/C29H39N3O6/c1-3-5-13-30(14-6-4-2)27(34)19-32-18-22(21-10-11-24-25(17-21)38-20-37-24)28(29(35)36)23(32)12-16-31-15-8-7-9-26(31)33/h7-11,15,17,22-23,28H,3-6,12-14,16,18-20H2,1-2H3,(H,35,36)/f/h35H

InChI_3D 1S/C29H39N3O6/c1-3-5-13-30(14-6-4-2)27(34)19-32-18-22(21-10-11-24-25(17-21)38-20-37-24)28(29(35)36)23(32)12-16-31-15-8-7-9-26(31)33/h7-11,15,17,22-23,28H,3-6,12-14,16,18-20H2,1-2H3,(H,35,36)/t22-,23+,28-/m1/s1

AuxInfo 1/1/N:19,20,23,24,25,26,7,9,8,1,2,22,28,29,10,27,3,14,21,15,4,16,18,5,6,11,13,17,12,32,30,31,33,35,34,38,36,37/E:(1,2)(3,4)(5,6)(13,14)(35,36)/F:19,20,23,24,25,26,7,9,8,1,2,22,28,29,10,27,3,14,21,15,4,16,18,5,6,11,13,17,12,32,30,31,33,35,38,34,36,37/E:(1,2)(3,4)(5,6)(13,14)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;d9;s8;;;;;s4s14;s12s16;s17;;;s13;s18;s19;s20;s23;s24;s22;s25;s26;s10s11s27;s14s18s21;s13s28s29;d11;d12;d13;s5s15;s6s15;s12;s1;s2;s3;s7;s8;s9;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s38;/rC:2.918,8.852,0;3.6688,9.5211,0;1.7552,10.1414,0;1.9612,9.1621,0;3.4532,10.5034,0;2.4952,10.8139,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.8716,6.9505,0;2.3803,4.0281,0;1.4019,7.3218,0;3.452,12.133,0;.6599,7.992,0;-.2069,7.4904,0;0,6.5104,0;5.3713,7.4999,0;5.3893,.5718,0;1.8781,4.8928,0;0,4.7604,0;4.8736,6.6326,0;4.8871,1.4365,0;4.3758,5.7653,0;4.3848,2.3012,0;0,3.7604,0;3.8781,4.898,0;3.8826,3.1659,0;0,2.0104,0;.9992,6.4061,0;3.3803,4.0307,0;-1.735,2.0001,0;-2.6143,7.62,0;1.8826,3.1607,0;4.0444,11.3187,0;2.4944,11.8211,0;-2.08,5.9725,0;3.0209,8.3627,0;4.1444,9.3669,0;1.2795,10.2953,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;1.6956,7.7264,0;1.8356,7.0729,0;3.8849,12.3833,0;3.2484,12.5896,0;.3659,8.3965,0;-.4104,7.9471,0;-.4973,6.4585,0;4.9377,7.7488,0;5.805,7.2511,0;5.6202,7.9336,0;5.8217,.8229,0;4.9569,.3206,0;5.6404,.1394,0;1.4457,4.6417,0;2.3104,5.1439,0;.5,4.7604,0;-.5,4.7604,0;5.3072,6.3837,0;4.4399,6.8815,0;4.4547,1.1854,0;5.3194,1.6876,0;4.8095,5.5164,0;3.9422,6.0142,0;3.9524,2.0501,0;4.8172,2.5523,0;.5,3.7604,0;-.5,3.7604,0;4.3117,4.6491,0;3.4444,5.1469,0;3.4502,2.9148,0;4.3149,3.4171,0;-2.5556,5.8182,0;

Duplicates CHEMBL110695_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110695_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110695_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110695_p0.sdf

Formula	C₂₉H₃₉N₃O₆
MW	525.64
InChIKey	JGBSZAYMYUICNA-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.64
logP	3.5026
PSA	101.31
MR	148.991
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.50594
PM7_Total_Energy_ev	-6418.77862
PM7_Electronic_Energy_ev	-65554.24973
PM7_Dipole_Debye	6.6896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	530.89
PM7_COSMO_Volue_cubic_ang	660.84
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	2.347116298408173
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[2-(2-oxo-1-pyridyl)ethyl]pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)CCn4ccccc4=O)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CCn1ccccc1=O)C(=O)O)c1ccc2c(c1)OCO2)CCCC
InChI	1/C29H39N3O6/c1-3-5-13-30(14-6-4-2)27(34)19-32-18-22(21-10-11-24-25(17-21)38-20-37-24)28(29(35)36)23(32)12-16-31-15-8-7-9-26(31)33/h7-11,15,17,22-23,28H,3-6,12-14,16,18-20H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C29H39N3O6/c1-3-5-13-30(14-6-4-2)27(34)19-32-18-22(21-10-11-24-25(17-21)38-20-37-24)28(29(35)36)23(32)12-16-31-15-8-7-9-26(31)33/h7-11,15,17,22-23,28H,3-6,12-14,16,18-20H2,1-2H3,(H,35,36)/t22-,23+,28-/m1/s1
AuxInfo	1/1/N:19,20,23,24,25,26,7,9,8,1,2,22,28,29,10,27,3,14,21,15,4,16,18,5,6,11,13,17,12,32,30,31,33,35,34,38,36,37/E:(1,2)(3,4)(5,6)(13,14)(35,36)/F:19,20,23,24,25,26,7,9,8,1,2,22,28,29,10,27,3,14,21,15,4,16,18,5,6,11,13,17,12,32,30,31,33,35,38,34,36,37/E:(1,2)(3,4)(5,6)(13,14)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;d9;s8;;;;;s4s14;s12s16;s17;;;s13;s18;s19;s20;s23;s24;s22;s25;s26;s10s11s27;s14s18s21;s13s28s29;d11;d12;d13;s5s15;s6s15;s12;s1;s2;s3;s7;s8;s9;s10;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s38;/rC:2.918,8.852,0;3.6688,9.5211,0;1.7552,10.1414,0;1.9612,9.1621,0;3.4532,10.5034,0;2.4952,10.8139,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.8716,6.9505,0;2.3803,4.0281,0;1.4019,7.3218,0;3.452,12.133,0;.6599,7.992,0;-.2069,7.4904,0;0,6.5104,0;5.3713,7.4999,0;5.3893,.5718,0;1.8781,4.8928,0;0,4.7604,0;4.8736,6.6326,0;4.8871,1.4365,0;4.3758,5.7653,0;4.3848,2.3012,0;0,3.7604,0;3.8781,4.898,0;3.8826,3.1659,0;0,2.0104,0;.9992,6.4061,0;3.3803,4.0307,0;-1.735,2.0001,0;-2.6143,7.62,0;1.8826,3.1607,0;4.0444,11.3187,0;2.4944,11.8211,0;-2.08,5.9725,0;3.0209,8.3627,0;4.1444,9.3669,0;1.2795,10.2953,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;1.6956,7.7264,0;1.8356,7.0729,0;3.8849,12.3833,0;3.2484,12.5896,0;.3659,8.3965,0;-.4104,7.9471,0;-.4973,6.4585,0;4.9377,7.7488,0;5.805,7.2511,0;5.6202,7.9336,0;5.8217,.8229,0;4.9569,.3206,0;5.6404,.1394,0;1.4457,4.6417,0;2.3104,5.1439,0;.5,4.7604,0;-.5,4.7604,0;5.3072,6.3837,0;4.4399,6.8815,0;4.4547,1.1854,0;5.3194,1.6876,0;4.8095,5.5164,0;3.9422,6.0142,0;3.9524,2.0501,0;4.8172,2.5523,0;.5,3.7604,0;-.5,3.7604,0;4.3117,4.6491,0;3.4444,5.1469,0;3.4502,2.9148,0;4.3149,3.4171,0;-2.5556,5.8182,0;
Duplicates	CHEMBL110695_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110695_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110695_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110695_p0.sdf