CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111218_p0 (12195)

Formula C₂₇H₄₀N₂O₅

MW 472.62

InChIKey LJAJVLFIUBQRPL-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 4.6069

PSA 79.31

MR 137.895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.68364

PM7_Total_Energy_ev -5705.21314

PM7_Electronic_Energy_ev -55111.95341

PM7_Dipole_Debye 4.21503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev 0.221

PM7_COSMO_Area_square_ang 526.24

PM7_COSMO_Volue_cubic_ang 608.08

PM7_Electron_Affinity_ev -0.221

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -4.187

PM7_Electronigativity_ev 4.187

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 1.9885400408348457

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

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

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

InChI 1/C27H40N2O5/c1-4-7-10-11-22-26(27(31)32)21(20-12-13-23-24(16-20)34-19-33-23)17-29(22)18-25(30)28(14-8-5-2)15-9-6-3/h4,7,12-13,16,21-22,26H,5-6,8-11,14-15,17-19H2,1-3H3,(H,31,32)/f/h31H

InChI_3D 1S/C27H40N2O5/c1-4-7-10-11-22-26(27(31)32)21(20-12-13-23-24(16-20)34-19-33-23)17-29(22)18-25(30)28(14-8-5-2)15-9-6-3/h4,7,12-13,16,21-22,26H,5-6,8-11,14-15,17-19H2,1-3H3,(H,31,32)/b7-4+/t21-,22+,26-/m1/s1

AuxInfo 1/1/N:16,17,18,7,22,23,8,24,25,19,21,1,2,26,27,3,11,20,12,4,13,15,5,6,10,14,9,29,28,31,30,34,32,33/E:(2,3)(5,6)(8,9)(14,15)(31,32)/F:16,17,18,7,22,23,8,24,25,19,21,1,2,26,27,3,11,20,12,4,13,15,5,6,10,14,9,29,28,31,34,30,32,33/E:(2,3)(5,6)(8,9)(14,15)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;;;;;s4s11;s9s13;s14;s7;;;s8;s10;s15s19;s17;s18;s22;s23;s24;s25;s11s15s20;s10s26s27;d9;d10;s5s12;s6s12;s9;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s34;/rC:-2.3851,.3868,0;-3.3701,.1838,0;-2.0246,-1.3116,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;4.1918,4.1963,0;3.1918,4.1974,0;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.0015,0,0;1.3133,.9518,0;4.6927,5.0618,0;-3.8301,2.036,0;.6264,7.0428,0;2.6908,3.3319,0;.4993,2.5426,0;2.1899,2.4664,0;-2.9648,2.5373,0;-.3736,7.0413,0;-2.0996,3.0386,0;-.3721,6.0413,0;-1.2343,3.54,0;-.3706,5.0413,0;.5008,1.5426,0;-.369,4.0413,0;3.0202,-1.3182,0;1.363,4.0439,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;-2.2291,.8619,0;-3.7046,.5555,0;-1.69,-1.6831,0;4.4413,3.7631,0;2.9422,4.6307,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;.9488,-.4972,0;1.7697,.7476,0;4.2599,5.3123,0;4.9431,5.4946,0;5.1254,4.8114,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.2627,1.7853,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;2.2581,3.5824,0;3.1236,3.0814,0;.9993,2.5434,0;-.0007,2.5418,0;1.7572,2.7169,0;2.6227,2.216,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;3.8719,.2707,0;

Duplicates CHEMBL111218_p0;CHEMBL325935_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111218_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111218_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111218_p0.sdf

Formula	C₂₇H₄₀N₂O₅
MW	472.62
InChIKey	LJAJVLFIUBQRPL-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	4.6069
PSA	79.31
MR	137.895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.68364
PM7_Total_Energy_ev	-5705.21314
PM7_Electronic_Energy_ev	-55111.95341
PM7_Dipole_Debye	4.21503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	0.221
PM7_COSMO_Area_square_ang	526.24
PM7_COSMO_Volue_cubic_ang	608.08
PM7_Electron_Affinity_ev	-0.221
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-4.187
PM7_Electronigativity_ev	4.187
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	1.9885400408348457
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[(~{E})-pent-3-enyl]pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)CCC=CC)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CC/C=C/C)C(=O)O)c1ccc2c(c1)OCO2)CCCC
InChI	1/C27H40N2O5/c1-4-7-10-11-22-26(27(31)32)21(20-12-13-23-24(16-20)34-19-33-23)17-29(22)18-25(30)28(14-8-5-2)15-9-6-3/h4,7,12-13,16,21-22,26H,5-6,8-11,14-15,17-19H2,1-3H3,(H,31,32)/f/h31H
InChI_3D	1S/C27H40N2O5/c1-4-7-10-11-22-26(27(31)32)21(20-12-13-23-24(16-20)34-19-33-23)17-29(22)18-25(30)28(14-8-5-2)15-9-6-3/h4,7,12-13,16,21-22,26H,5-6,8-11,14-15,17-19H2,1-3H3,(H,31,32)/b7-4+/t21-,22+,26-/m1/s1
AuxInfo	1/1/N:16,17,18,7,22,23,8,24,25,19,21,1,2,26,27,3,11,20,12,4,13,15,5,6,10,14,9,29,28,31,30,34,32,33/E:(2,3)(5,6)(8,9)(14,15)(31,32)/F:16,17,18,7,22,23,8,24,25,19,21,1,2,26,27,3,11,20,12,4,13,15,5,6,10,14,9,29,28,31,34,30,32,33/E:(2,3)(5,6)(8,9)(14,15)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;;;;;s4s11;s9s13;s14;s7;;;s8;s10;s15s19;s17;s18;s22;s23;s24;s25;s11s15s20;s10s26s27;d9;d10;s5s12;s6s12;s9;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s34;/rC:-2.3851,.3868,0;-3.3701,.1838,0;-2.0246,-1.3116,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;4.1918,4.1963,0;3.1918,4.1974,0;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.0015,0,0;1.3133,.9518,0;4.6927,5.0618,0;-3.8301,2.036,0;.6264,7.0428,0;2.6908,3.3319,0;.4993,2.5426,0;2.1899,2.4664,0;-2.9648,2.5373,0;-.3736,7.0413,0;-2.0996,3.0386,0;-.3721,6.0413,0;-1.2343,3.54,0;-.3706,5.0413,0;.5008,1.5426,0;-.369,4.0413,0;3.0202,-1.3182,0;1.363,4.0439,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;-2.2291,.8619,0;-3.7046,.5555,0;-1.69,-1.6831,0;4.4413,3.7631,0;2.9422,4.6307,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;.9488,-.4972,0;1.7697,.7476,0;4.2599,5.3123,0;4.9431,5.4946,0;5.1254,4.8114,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.2627,1.7853,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;2.2581,3.5824,0;3.1236,3.0814,0;.9993,2.5434,0;-.0007,2.5418,0;1.7572,2.7169,0;2.6227,2.216,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;3.8719,.2707,0;
Duplicates	CHEMBL111218_p0;CHEMBL325935_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111218_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111218_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111218_p0.sdf