CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110053_p0 (10840)

Formula C₂₈H₄₁N₃O₆

MW 515.65

InChIKey IWEQMCSDVPZVMA-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 81

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 -0.01

logP 3.201

PSA 99.62

MR 148.073

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.60199

PM7_Total_Energy_ev -6323.53742

PM7_Electronic_Energy_ev -64614.62542

PM7_Dipole_Debye 7.28746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev 0.218

PM7_COSMO_Area_square_ang 523.76

PM7_COSMO_Volue_cubic_ang 659.26

PM7_Electron_Affinity_ev -0.218

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -4.19

PM7_Electronigativity_ev 4.19

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 1.9913906533575318

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-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)CCN4C(=O)CCC4)CC(=O)N(CCCC)CCCC)OCO2

Canonical_SMILES CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CCN1CCCC1=O)C(=O)O)c1ccc2c(c1)OCO2)CCCC

InChI 1/C28H41N3O6/c1-3-5-12-29(13-6-4-2)26(33)18-31-17-21(20-9-10-23-24(16-20)37-19-36-23)27(28(34)35)22(31)11-15-30-14-7-8-25(30)32/h9-10,16,21-22,27H,3-8,11-15,17-19H2,1-2H3,(H,34,35)/f/h34H

InChI_3D 1S/C28H41N3O6/c1-3-5-12-29(13-6-4-2)26(33)18-31-17-21(20-9-10-23-24(16-20)37-19-36-23)27(28(34)35)22(31)11-15-30-14-7-8-25(30)32/h9-10,16,21-22,27H,3-8,11-15,17-19H2,1-2H3,(H,34,35)/t21-,22+,27-/m1/s1

AuxInfo 1/1/N:18,19,22,23,24,25,11,10,1,2,21,27,28,12,26,3,13,20,14,4,15,17,5,6,7,9,16,8,31,29,30,32,34,33,37,35,36/E:(1,2)(3,4)(5,6)(12,13)(34,35)/F:18,19,22,23,24,25,11,10,1,2,21,27,28,12,26,3,13,20,14,4,15,17,5,6,7,9,16,8,31,29,30,32,34,37,33,35,36/E:(1,2)(3,4)(5,6)(12,13)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s7;s10;s11;;;s4s13;s8s15;s16;;;s9;s17;s18;s19;s22;s23;s21;s24;s25;s7s12s26;s13s17s20;s9s27s28;d7;d8;d9;s5s14;s6s14;s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s37;/rC:3.4095,7.6387,0;4.1592,8.3089,0;2.2447,8.9262,0;2.4522,7.9473,0;3.9422,9.2909,0;2.9837,9.5999,0;-.3065,.9518,0;-1.3772,5.7298,0;2.8792,2.8139,0;;1.0015,0,0;1.3133,.9518,0;1.8958,6.1061,0;3.9385,10.9205,0;1.1527,6.7752,0;.2867,6.2722,0;.4951,5.2926,0;5.8649,6.2903,0;5.8934,-.6378,0;2.3756,3.6779,0;.4977,3.5426,0;5.3685,5.4223,0;5.3899,.2262,0;4.872,4.5542,0;4.8863,1.0901,0;.4993,2.5426,0;4.3756,3.6861,0;4.3827,1.9541,0;.5008,1.5426,0;1.4944,5.1898,0;3.8792,2.818,0;-1.2577,1.2604,0;-2.121,6.3982,0;2.3828,1.9458,0;4.5321,10.107,0;2.9814,10.6071,0;-1.5841,4.7515,0;3.5131,7.1495,0;4.6351,8.1555,0;1.7687,9.0794,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;2.1888,6.5112,0;2.3298,5.8579,0;4.371,11.1714,0;3.7341,11.3768,0;.8581,7.1792,0;.0825,6.7287,0;-.0021,5.2399,0;5.4308,6.5386,0;6.2989,6.0421,0;6.1131,6.7244,0;6.3254,-.386,0;5.4615,-.8896,0;6.1452,-1.0698,0;1.9436,3.4261,0;2.8076,3.9296,0;.9977,3.5434,0;-.0023,3.5418,0;5.8025,5.1741,0;4.9344,5.6705,0;4.9579,-.0256,0;5.8219,.4779,0;5.3061,4.306,0;4.438,4.8024,0;4.4543,.8383,0;5.3183,1.3419,0;.9993,2.5434,0;-.0007,2.5418,0;4.8096,3.4379,0;3.9416,3.9343,0;3.9508,1.7023,0;4.8147,2.2059,0;-2.0595,4.5965,0;

Duplicates CHEMBL110053_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110053_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110053_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110053_p0.sdf

Formula	C₂₈H₄₁N₃O₆
MW	515.65
InChIKey	IWEQMCSDVPZVMA-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	81
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	-0.01
logP	3.201
PSA	99.62
MR	148.073
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.60199
PM7_Total_Energy_ev	-6323.53742
PM7_Electronic_Energy_ev	-64614.62542
PM7_Dipole_Debye	7.28746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	0.218
PM7_COSMO_Area_square_ang	523.76
PM7_COSMO_Volue_cubic_ang	659.26
PM7_Electron_Affinity_ev	-0.218
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-4.19
PM7_Electronigativity_ev	4.19
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	1.9913906533575318
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-oxopyrrolidin-1-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)CCN4C(=O)CCC4)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CCN1CCCC1=O)C(=O)O)c1ccc2c(c1)OCO2)CCCC
InChI	1/C28H41N3O6/c1-3-5-12-29(13-6-4-2)26(33)18-31-17-21(20-9-10-23-24(16-20)37-19-36-23)27(28(34)35)22(31)11-15-30-14-7-8-25(30)32/h9-10,16,21-22,27H,3-8,11-15,17-19H2,1-2H3,(H,34,35)/f/h34H
InChI_3D	1S/C28H41N3O6/c1-3-5-12-29(13-6-4-2)26(33)18-31-17-21(20-9-10-23-24(16-20)37-19-36-23)27(28(34)35)22(31)11-15-30-14-7-8-25(30)32/h9-10,16,21-22,27H,3-8,11-15,17-19H2,1-2H3,(H,34,35)/t21-,22+,27-/m1/s1
AuxInfo	1/1/N:18,19,22,23,24,25,11,10,1,2,21,27,28,12,26,3,13,20,14,4,15,17,5,6,7,9,16,8,31,29,30,32,34,33,37,35,36/E:(1,2)(3,4)(5,6)(12,13)(34,35)/F:18,19,22,23,24,25,11,10,1,2,21,27,28,12,26,3,13,20,14,4,15,17,5,6,7,9,16,8,31,29,30,32,34,37,33,35,36/E:(1,2)(3,4)(5,6)(12,13)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s7;s10;s11;;;s4s13;s8s15;s16;;;s9;s17;s18;s19;s22;s23;s21;s24;s25;s7s12s26;s13s17s20;s9s27s28;d7;d8;d9;s5s14;s6s14;s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s37;/rC:3.4095,7.6387,0;4.1592,8.3089,0;2.2447,8.9262,0;2.4522,7.9473,0;3.9422,9.2909,0;2.9837,9.5999,0;-.3065,.9518,0;-1.3772,5.7298,0;2.8792,2.8139,0;;1.0015,0,0;1.3133,.9518,0;1.8958,6.1061,0;3.9385,10.9205,0;1.1527,6.7752,0;.2867,6.2722,0;.4951,5.2926,0;5.8649,6.2903,0;5.8934,-.6378,0;2.3756,3.6779,0;.4977,3.5426,0;5.3685,5.4223,0;5.3899,.2262,0;4.872,4.5542,0;4.8863,1.0901,0;.4993,2.5426,0;4.3756,3.6861,0;4.3827,1.9541,0;.5008,1.5426,0;1.4944,5.1898,0;3.8792,2.818,0;-1.2577,1.2604,0;-2.121,6.3982,0;2.3828,1.9458,0;4.5321,10.107,0;2.9814,10.6071,0;-1.5841,4.7515,0;3.5131,7.1495,0;4.6351,8.1555,0;1.7687,9.0794,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;2.1888,6.5112,0;2.3298,5.8579,0;4.371,11.1714,0;3.7341,11.3768,0;.8581,7.1792,0;.0825,6.7287,0;-.0021,5.2399,0;5.4308,6.5386,0;6.2989,6.0421,0;6.1131,6.7244,0;6.3254,-.386,0;5.4615,-.8896,0;6.1452,-1.0698,0;1.9436,3.4261,0;2.8076,3.9296,0;.9977,3.5434,0;-.0023,3.5418,0;5.8025,5.1741,0;4.9344,5.6705,0;4.9579,-.0256,0;5.8219,.4779,0;5.3061,4.306,0;4.438,4.8024,0;4.4543,.8383,0;5.3183,1.3419,0;.9993,2.5434,0;-.0007,2.5418,0;4.8096,3.4379,0;3.9416,3.9343,0;3.9508,1.7023,0;4.8147,2.2059,0;-2.0595,4.5965,0;
Duplicates	CHEMBL110053_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110053_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110053_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110053_p0.sdf