CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109478_p0 (10180)

Formula C₂₉H₄₃N₃O₆

MW 529.68

InChIKey DKKJGEKJWRTLKY-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 84

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 0.49

logP 3.5911

PSA 99.62

MR 152.88

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.6099

PM7_Total_Energy_ev -6473.64016

PM7_Electronic_Energy_ev -67718.60752

PM7_Dipole_Debye 7.37698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev 0.256

PM7_COSMO_Area_square_ang 536.32

PM7_COSMO_Volue_cubic_ang 677.42

PM7_Electron_Affinity_ev -0.256

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 8.822

PM7_Global_Hardness_ev 4.411

PM7_Global_Softness_ev 0.22670596236681026

PM7_Chemical_Potential_ev -4.155

PM7_Electronigativity_ev 4.155

PM7_Back_Donation_Energy_ev -1.10275

PM7_Electrophilicity_ev 1.9569287009748357

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-piperidyl)ethyl]pyrrolidine-3-carboxylic acid

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)CCN4C(=O)CCCC4)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/C29H43N3O6/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/h10-11,17,22-23,28H,3-9,12-16,18-20H2,1-2H3,(H,35,36)/f/h35H

InChI_3D 1S/C29H43N3O6/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/h10-11,17,22-23,28H,3-9,12-16,18-20H2,1-2H3,(H,35,36)/t22-,23+,28-/m1/s1

AuxInfo 1/1/N:19,20,23,24,25,26,11,12,10,1,2,22,28,29,13,27,3,14,21,15,4,16,18,5,6,7,9,17,8,32,30,31,33,35,34,38,36,37/E:(1,2)(3,4)(5,6)(13,14)(35,36)/F:19,20,23,24,25,26,11,12,10,1,2,22,28,29,13,27,3,14,21,15,4,16,18,5,6,7,9,17,8,32,30,31,33,35,38,34,36,37/E:(1,2)(3,4)(5,6)(13,14)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s7;s10;s11;s12;;;s4s14;s8s16;s17;;;s9;s18;s19;s20;s23;s24;s22;s25;s26;s7s13s27;s14s18s21;s9s28s29;d7;d8;d9;s5s15;s6s15;s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;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:-2.918,8.102,0;-3.6688,8.7711,0;-1.7552,9.3914,0;-1.9612,8.4121,0;-3.4532,9.7534,0;-2.4952,10.0639,0;-.8675,1.5027,0;1.8716,6.2005,0;-2.0036,3.9266,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.4019,6.5718,0;-3.452,11.383,0;-.6599,7.242,0;.2069,6.7404,0;0,5.7604,0;-5.0126,.4703,0;-4.9947,7.3985,0;-1.5014,4.7913,0;0,4.0104,0;-4.5104,1.335,0;-4.4969,6.5312,0;-4.0081,2.1998,0;-3.9991,5.6638,0;0,3.0104,0;-3.5059,3.0645,0;-3.5014,4.7965,0;0,2.0104,0;-.9992,5.6561,0;-3.0036,3.9292,0;-1.735,2.0001,0;2.6143,6.87,0;-1.5059,3.0593,0;-4.0444,10.5687,0;-2.4944,11.0711,0;2.08,5.2225,0;-3.0209,7.6127,0;-4.1444,8.6169,0;-1.2794,9.5453,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6956,6.9764,0;-1.8356,6.3229,0;-3.8849,11.6333,0;-3.2484,11.8396,0;-.3659,7.6465,0;.4104,7.1971,0;.4973,5.7085,0;-5.445,.7214,0;-4.5803,.2192,0;-5.2637,.0379,0;-5.4283,7.1496,0;-4.561,7.6474,0;-5.2435,7.8321,0;-1.069,4.5402,0;-1.9338,5.0425,0;-.5,4.0104,0;.5,4.0104,0;-4.9427,1.5861,0;-4.078,1.0839,0;-4.0632,6.78,0;-4.9306,6.2823,0;-4.4405,2.4509,0;-3.5758,1.9486,0;-3.5655,5.9127,0;-4.4328,5.415,0;.5,3.0104,0;-.5,3.0104,0;-3.9382,3.3156,0;-3.0735,2.8134,0;-3.0677,5.0454,0;-3.9351,4.5476,0;2.5556,5.0682,0;

Duplicates CHEMBL109478_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109478_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109478_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109478_p0.sdf

Formula	C₂₉H₄₃N₃O₆
MW	529.68
InChIKey	DKKJGEKJWRTLKY-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	84
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	0.49
logP	3.5911
PSA	99.62
MR	152.88
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.6099
PM7_Total_Energy_ev	-6473.64016
PM7_Electronic_Energy_ev	-67718.60752
PM7_Dipole_Debye	7.37698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	0.256
PM7_COSMO_Area_square_ang	536.32
PM7_COSMO_Volue_cubic_ang	677.42
PM7_Electron_Affinity_ev	-0.256
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	8.822
PM7_Global_Hardness_ev	4.411
PM7_Global_Softness_ev	0.22670596236681026
PM7_Chemical_Potential_ev	-4.155
PM7_Electronigativity_ev	4.155
PM7_Back_Donation_Energy_ev	-1.10275
PM7_Electrophilicity_ev	1.9569287009748357
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-piperidyl)ethyl]pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)CCN4C(=O)CCCC4)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/C29H43N3O6/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/h10-11,17,22-23,28H,3-9,12-16,18-20H2,1-2H3,(H,35,36)/f/h35H
InChI_3D	1S/C29H43N3O6/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/h10-11,17,22-23,28H,3-9,12-16,18-20H2,1-2H3,(H,35,36)/t22-,23+,28-/m1/s1
AuxInfo	1/1/N:19,20,23,24,25,26,11,12,10,1,2,22,28,29,13,27,3,14,21,15,4,16,18,5,6,7,9,17,8,32,30,31,33,35,34,38,36,37/E:(1,2)(3,4)(5,6)(13,14)(35,36)/F:19,20,23,24,25,26,11,12,10,1,2,22,28,29,13,27,3,14,21,15,4,16,18,5,6,7,9,17,8,32,30,31,33,35,38,34,36,37/E:(1,2)(3,4)(5,6)(13,14)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s7;s10;s11;s12;;;s4s14;s8s16;s17;;;s9;s18;s19;s20;s23;s24;s22;s25;s26;s7s13s27;s14s18s21;s9s28s29;d7;d8;d9;s5s15;s6s15;s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;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:-2.918,8.102,0;-3.6688,8.7711,0;-1.7552,9.3914,0;-1.9612,8.4121,0;-3.4532,9.7534,0;-2.4952,10.0639,0;-.8675,1.5027,0;1.8716,6.2005,0;-2.0036,3.9266,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.4019,6.5718,0;-3.452,11.383,0;-.6599,7.242,0;.2069,6.7404,0;0,5.7604,0;-5.0126,.4703,0;-4.9947,7.3985,0;-1.5014,4.7913,0;0,4.0104,0;-4.5104,1.335,0;-4.4969,6.5312,0;-4.0081,2.1998,0;-3.9991,5.6638,0;0,3.0104,0;-3.5059,3.0645,0;-3.5014,4.7965,0;0,2.0104,0;-.9992,5.6561,0;-3.0036,3.9292,0;-1.735,2.0001,0;2.6143,6.87,0;-1.5059,3.0593,0;-4.0444,10.5687,0;-2.4944,11.0711,0;2.08,5.2225,0;-3.0209,7.6127,0;-4.1444,8.6169,0;-1.2794,9.5453,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6956,6.9764,0;-1.8356,6.3229,0;-3.8849,11.6333,0;-3.2484,11.8396,0;-.3659,7.6465,0;.4104,7.1971,0;.4973,5.7085,0;-5.445,.7214,0;-4.5803,.2192,0;-5.2637,.0379,0;-5.4283,7.1496,0;-4.561,7.6474,0;-5.2435,7.8321,0;-1.069,4.5402,0;-1.9338,5.0425,0;-.5,4.0104,0;.5,4.0104,0;-4.9427,1.5861,0;-4.078,1.0839,0;-4.0632,6.78,0;-4.9306,6.2823,0;-4.4405,2.4509,0;-3.5758,1.9486,0;-3.5655,5.9127,0;-4.4328,5.415,0;.5,3.0104,0;-.5,3.0104,0;-3.9382,3.3156,0;-3.0735,2.8134,0;-3.0677,5.0454,0;-3.9351,4.5476,0;2.5556,5.0682,0;
Duplicates	CHEMBL109478_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109478_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109478_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109478_p0.sdf