CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110064_p0 (10852)

Formula C₂₇H₄₀N₂O₅

MW 472.62

InChIKey YTYSAJVCFCWJDA-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 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 1.95

logP 4.6069

PSA 79.31

MR 137.895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.95227

PM7_Total_Energy_ev -5705.0048

PM7_Electronic_Energy_ev -55188.17898

PM7_Dipole_Debye 3.92685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev 0.2

PM7_COSMO_Area_square_ang 526.69

PM7_COSMO_Volue_cubic_ang 611.07

PM7_Electron_Affinity_ev -0.2

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 8.813

PM7_Global_Hardness_ev 4.4065

PM7_Global_Softness_ev 0.22693747872461137

PM7_Chemical_Potential_ev -4.2065

PM7_Electronigativity_ev 4.2065

PM7_Back_Donation_Energy_ev -1.101625

PM7_Electrophilicity_ev 2.0077887495744924

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

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

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

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/h4,12-13,16,21-22,26H,1,5-11,14-15,17-19H2,2-3H3,(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/h4,12-13,16,21-22,26H,1,5-11,14-15,17-19H2,2-3H3,(H,31,32)/t21-,22+,26-/m1/s1

AuxInfo 1/1/N:7,16,17,8,21,22,18,24,25,23,20,1,2,26,27,3,11,19,12,4,13,15,5,6,10,14,9,29,28,31,30,34,32,33/E:(2,3)(5,6)(8,9)(14,15)(31,32)/F:7,16,17,8,21,22,18,24,25,23,20,1,2,26,27,3,11,19,12,4,13,15,5,6,10,14,9,29,28,31,34,30,32,33/E:(2,3)(5,6)(8,9)(14,15)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;;;;s4s11;s9s13;s14;;;s8;s10;s15;s16;s17;s18s20;s21;s22;s24;s25;s11s15s19;s10s26s27;d9;d10;s5s12;s6s12;s9;s1;s2;s3;s7;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;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;4.6927,5.0618,0;3.6927,5.0629,0;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.0015,0,0;1.3133,.9518,0;-3.8301,2.036,0;.6264,7.0428,0;3.1918,4.1974,0;.4993,2.5426,0;2.1899,2.4664,0;-2.9648,2.5373,0;-.3736,7.0413,0;2.6908,3.3319,0;-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;4.9431,5.4946,0;4.9422,4.6285,0;3.4431,5.4962,0;-.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;-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;3.6245,3.9469,0;2.759,4.4479,0;.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;3.1236,3.0814,0;2.2581,3.5824,0;-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 CHEMBL110064_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110064_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110064_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110064_p0.sdf

Formula	C₂₇H₄₀N₂O₅
MW	472.62
InChIKey	YTYSAJVCFCWJDA-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	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	1.95
logP	4.6069
PSA	79.31
MR	137.895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.95227
PM7_Total_Energy_ev	-5705.0048
PM7_Electronic_Energy_ev	-55188.17898
PM7_Dipole_Debye	3.92685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	0.2
PM7_COSMO_Area_square_ang	526.69
PM7_COSMO_Volue_cubic_ang	611.07
PM7_Electron_Affinity_ev	-0.2
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	8.813
PM7_Global_Hardness_ev	4.4065
PM7_Global_Softness_ev	0.22693747872461137
PM7_Chemical_Potential_ev	-4.2065
PM7_Electronigativity_ev	4.2065
PM7_Back_Donation_Energy_ev	-1.101625
PM7_Electrophilicity_ev	2.0077887495744924
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-pent-4-enyl-pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)CCCC=C)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	C=CCCC[C@@H]1N(CC(=O)N(CCCC)CCCC)C[C@@H]([C@H]1C(=O)O)c1ccc2c(c1)OCO2
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/h4,12-13,16,21-22,26H,1,5-11,14-15,17-19H2,2-3H3,(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/h4,12-13,16,21-22,26H,1,5-11,14-15,17-19H2,2-3H3,(H,31,32)/t21-,22+,26-/m1/s1
AuxInfo	1/1/N:7,16,17,8,21,22,18,24,25,23,20,1,2,26,27,3,11,19,12,4,13,15,5,6,10,14,9,29,28,31,30,34,32,33/E:(2,3)(5,6)(8,9)(14,15)(31,32)/F:7,16,17,8,21,22,18,24,25,23,20,1,2,26,27,3,11,19,12,4,13,15,5,6,10,14,9,29,28,31,34,30,32,33/E:(2,3)(5,6)(8,9)(14,15)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;;;;s4s11;s9s13;s14;;;s8;s10;s15;s16;s17;s18s20;s21;s22;s24;s25;s11s15s19;s10s26s27;d9;d10;s5s12;s6s12;s9;s1;s2;s3;s7;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;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;4.6927,5.0618,0;3.6927,5.0629,0;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.0015,0,0;1.3133,.9518,0;-3.8301,2.036,0;.6264,7.0428,0;3.1918,4.1974,0;.4993,2.5426,0;2.1899,2.4664,0;-2.9648,2.5373,0;-.3736,7.0413,0;2.6908,3.3319,0;-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;4.9431,5.4946,0;4.9422,4.6285,0;3.4431,5.4962,0;-.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;-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;3.6245,3.9469,0;2.759,4.4479,0;.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;3.1236,3.0814,0;2.2581,3.5824,0;-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	CHEMBL110064_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110064_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110064_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110064_p0.sdf