CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109248_p0 (9924)

Formula C₂₇H₄₂N₂O₅

MW 474.64

InChIKey VISZBFCVBJBRBV-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 16

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 2.53

logP 4.8309

PSA 79.31

MR 138.369

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.70257

PM7_Total_Energy_ev -5732.83581

PM7_Electronic_Energy_ev -56620.51339

PM7_Dipole_Debye 4.23431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev 0.216

PM7_COSMO_Area_square_ang 529.19

PM7_COSMO_Volue_cubic_ang 617.7

PM7_Electron_Affinity_ev -0.216

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -4.1925

PM7_Electronigativity_ev 4.1925

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 1.9935415957808778

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

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

Canonical_SMILES CCCCC[C@@H]1N(CC(=O)N(CCCC)CCCC)C[C@@H]([C@H]1C(=O)O)c1ccc2c(c1)OCO2

InChI 1/C27H42N2O5/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/h12-13,16,21-22,26H,4-11,14-15,17-19H2,1-3H3,(H,31,32)/f/h31H

InChI_3D 1S/C27H42N2O5/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/h12-13,16,21-22,26H,4-11,14-15,17-19H2,1-3H3,(H,31,32)/t21-,22+,26-/m1/s1

AuxInfo 1/1/N:14,15,16,19,20,21,23,24,25,22,18,1,2,26,27,3,9,17,10,4,11,13,5,6,8,12,7,29,28,31,30,34,32,33/E:(2,3)(5,6)(8,9)(14,15)(31,32)/F:14,15,16,19,20,21,23,24,25,22,18,1,2,26,27,3,9,17,10,4,11,13,5,6,8,12,7,29,28,31,34,30,32,33/E:(2,3)(5,6)(8,9)(14,15)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4s9;s7s11;s12;;;;s8;s13;s14;s15;s16;s18;s19s22;s20;s21;s24;s25;s9s13s17;s8s26s27;d7;d8;s5s10;s6s10;s7;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;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;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.0015,0,0;1.3133,.9518,0;4.1936,5.9284,0;-3.8301,2.036,0;.6264,7.0428,0;.4993,2.5426,0;2.1899,2.4664,0;3.6927,5.0629,0;-2.9648,2.5373,0;-.3736,7.0413,0;2.6908,3.3319,0;3.1918,4.1974,0;-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;-.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;4.6263,5.6779,0;3.7609,6.1788,0;4.4441,6.3611,0;-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;.9993,2.5434,0;-.0007,2.5418,0;1.7572,2.7169,0;2.6227,2.216,0;3.2599,5.3134,0;4.1254,4.8124,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;2.2581,3.5824,0;3.1236,3.0814,0;2.759,4.4479,0;3.6245,3.9469,0;-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 CHEMBL109248_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109248_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109248_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109248_p0.sdf

Formula	C₂₇H₄₂N₂O₅
MW	474.64
InChIKey	VISZBFCVBJBRBV-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	16
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	2.53
logP	4.8309
PSA	79.31
MR	138.369
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.70257
PM7_Total_Energy_ev	-5732.83581
PM7_Electronic_Energy_ev	-56620.51339
PM7_Dipole_Debye	4.23431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	0.216
PM7_COSMO_Area_square_ang	529.19
PM7_COSMO_Volue_cubic_ang	617.7
PM7_Electron_Affinity_ev	-0.216
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-4.1925
PM7_Electronigativity_ev	4.1925
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	1.9935415957808778
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-pentyl-pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)CCCCC)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCCC[C@@H]1N(CC(=O)N(CCCC)CCCC)C[C@@H]([C@H]1C(=O)O)c1ccc2c(c1)OCO2
InChI	1/C27H42N2O5/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/h12-13,16,21-22,26H,4-11,14-15,17-19H2,1-3H3,(H,31,32)/f/h31H
InChI_3D	1S/C27H42N2O5/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/h12-13,16,21-22,26H,4-11,14-15,17-19H2,1-3H3,(H,31,32)/t21-,22+,26-/m1/s1
AuxInfo	1/1/N:14,15,16,19,20,21,23,24,25,22,18,1,2,26,27,3,9,17,10,4,11,13,5,6,8,12,7,29,28,31,30,34,32,33/E:(2,3)(5,6)(8,9)(14,15)(31,32)/F:14,15,16,19,20,21,23,24,25,22,18,1,2,26,27,3,9,17,10,4,11,13,5,6,8,12,7,29,28,31,34,30,32,33/E:(2,3)(5,6)(8,9)(14,15)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4s9;s7s11;s12;;;;s8;s13;s14;s15;s16;s18;s19s22;s20;s21;s24;s25;s9s13s17;s8s26s27;d7;d8;s5s10;s6s10;s7;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;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;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.0015,0,0;1.3133,.9518,0;4.1936,5.9284,0;-3.8301,2.036,0;.6264,7.0428,0;.4993,2.5426,0;2.1899,2.4664,0;3.6927,5.0629,0;-2.9648,2.5373,0;-.3736,7.0413,0;2.6908,3.3319,0;3.1918,4.1974,0;-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;-.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;4.6263,5.6779,0;3.7609,6.1788,0;4.4441,6.3611,0;-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;.9993,2.5434,0;-.0007,2.5418,0;1.7572,2.7169,0;2.6227,2.216,0;3.2599,5.3134,0;4.1254,4.8124,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;2.2581,3.5824,0;3.1236,3.0814,0;2.759,4.4479,0;3.6245,3.9469,0;-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	CHEMBL109248_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109248_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109248_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109248_p0.sdf