CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109478_p7 (10181)

Formula C₂₉H₄₃N₃O₆

MW 529.68

InChIKey DKKJGEKJWRTLKY-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 2

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 1.2

logP 3.8053

PSA 100.82

MR 153.843

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.77126

PM7_Total_Energy_ev -6472.28936

PM7_Electronic_Energy_ev -67972.21417

PM7_Dipole_Debye 18.42051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.13

PM7_LUMO_Energy_ev -0.406

PM7_COSMO_Area_square_ang 538.08

PM7_COSMO_Volue_cubic_ang 665.26

PM7_Electron_Affinity_ev 0.406

PM7_Ionization_Energy_ev 8.13

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -4.268

PM7_Electronigativity_ev 4.268

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 2.35834075608493

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]pyrrolidin-1-ium-3-carboxylate

SMILES c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])CCN4C(=O)CCCC4)CC(=O)N(CCCC)CCCC)OCO2

Canonical_SMILES CCCCN(C(=O)C[N@H+]1C[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/h32H

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)/p+1/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:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:.0386,9.5771,0;-.5491,10.3932,0;-1.3643,8.5542,0;-.369,8.6576,0;-1.5484,10.2807,0;-1.9566,9.36,0;-.8675,1.5027,0;-1.8716,6.2005,0;3.6173,4.8147,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4019,6.5718,0;-3.1693,10.4484,0;.6599,7.242,0;-.2069,6.7404,0;0,5.7604,0;3.514,9.3961,0;8.1665,4.2625,0;2.6652,5.1207,0;0,4.0104,0;3.7251,8.4187,0;7.2144,4.5684,0;3.9361,7.4412,0;6.2624,4.8744,0;0,3.0104,0;4.1472,6.4637,0;5.3103,5.1803,0;0,2.0104,0;.9992,5.6561,0;4.3583,5.4863,0;-1.735,2.0001,0;-2.6143,6.87,0;3.8284,3.8373,0;-2.298,10.9532,0;-2.9584,9.4636,0;-2.08,5.2225,0;.5359,9.6287,0;-.3464,10.8503,0;-1.5667,8.097,0;-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;-3.3734,10.9049,0;-3.6446,10.2932,0;1.0317,7.5763,0;-.4104,7.1971,0;-.4973,5.7085,0;4.0027,9.5017,0;3.0252,9.2906,0;3.4084,9.8849,0;8.3194,4.7385,0;8.0135,3.7865,0;8.6425,4.1095,0;2.5123,4.6446,0;2.8182,5.5967,0;.5,4.0104,0;-.5,4.0104,0;4.2138,8.5242,0;3.2363,8.3131,0;7.0615,4.0924,0;7.3674,5.0445,0;4.4249,7.5467,0;3.4474,7.3357,0;6.1094,4.3983,0;6.4153,5.3504,0;.5,3.0104,0;-.5,3.0104,0;4.6359,6.5693,0;3.6585,6.3582,0;5.1574,4.7043,0;5.4633,5.6563,0;.8962,5.1668,0;

Duplicates CHEMBL109478_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109478_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109478_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109478_p7.sdf

Formula	C₂₉H₄₃N₃O₆
MW	529.68
InChIKey	DKKJGEKJWRTLKY-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	2
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	1.2
logP	3.8053
PSA	100.82
MR	153.843
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.77126
PM7_Total_Energy_ev	-6472.28936
PM7_Electronic_Energy_ev	-67972.21417
PM7_Dipole_Debye	18.42051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.13
PM7_LUMO_Energy_ev	-0.406
PM7_COSMO_Area_square_ang	538.08
PM7_COSMO_Volue_cubic_ang	665.26
PM7_Electron_Affinity_ev	0.406
PM7_Ionization_Energy_ev	8.13
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-4.268
PM7_Electronigativity_ev	4.268
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	2.35834075608493
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]pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])CCN4C(=O)CCCC4)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)C[N@H+]1C[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/h32H
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)/p+1/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:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:.0386,9.5771,0;-.5491,10.3932,0;-1.3643,8.5542,0;-.369,8.6576,0;-1.5484,10.2807,0;-1.9566,9.36,0;-.8675,1.5027,0;-1.8716,6.2005,0;3.6173,4.8147,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4019,6.5718,0;-3.1693,10.4484,0;.6599,7.242,0;-.2069,6.7404,0;0,5.7604,0;3.514,9.3961,0;8.1665,4.2625,0;2.6652,5.1207,0;0,4.0104,0;3.7251,8.4187,0;7.2144,4.5684,0;3.9361,7.4412,0;6.2624,4.8744,0;0,3.0104,0;4.1472,6.4637,0;5.3103,5.1803,0;0,2.0104,0;.9992,5.6561,0;4.3583,5.4863,0;-1.735,2.0001,0;-2.6143,6.87,0;3.8284,3.8373,0;-2.298,10.9532,0;-2.9584,9.4636,0;-2.08,5.2225,0;.5359,9.6287,0;-.3464,10.8503,0;-1.5667,8.097,0;-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;-3.3734,10.9049,0;-3.6446,10.2932,0;1.0317,7.5763,0;-.4104,7.1971,0;-.4973,5.7085,0;4.0027,9.5017,0;3.0252,9.2906,0;3.4084,9.8849,0;8.3194,4.7385,0;8.0135,3.7865,0;8.6425,4.1095,0;2.5123,4.6446,0;2.8182,5.5967,0;.5,4.0104,0;-.5,4.0104,0;4.2138,8.5242,0;3.2363,8.3131,0;7.0615,4.0924,0;7.3674,5.0445,0;4.4249,7.5467,0;3.4474,7.3357,0;6.1094,4.3983,0;6.4153,5.3504,0;.5,3.0104,0;-.5,3.0104,0;4.6359,6.5693,0;3.6585,6.3582,0;5.1574,4.7043,0;5.4633,5.6563,0;.8962,5.1668,0;
Duplicates	CHEMBL109478_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109478_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109478_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109478_p7.sdf