CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110366_p0 (11203)

Formula C₃₀H₄₀N₂O₅

MW 508.66

InChIKey VLYHLACLMBVNJD-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 1.52

logP 4.8381

PSA 79.31

MR 148.594

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.61896

PM7_Total_Energy_ev -6073.99113

PM7_Electronic_Energy_ev -63704.79522

PM7_Dipole_Debye 5.24352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev 0.069

PM7_COSMO_Area_square_ang 502.41

PM7_COSMO_Volue_cubic_ang 655.07

PM7_Electron_Affinity_ev -0.069

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 8.904

PM7_Global_Hardness_ev 4.452

PM7_Global_Softness_ev 0.22461814914645103

PM7_Chemical_Potential_ev -4.383

PM7_Electronigativity_ev 4.383

PM7_Back_Donation_Energy_ev -1.113

PM7_Electrophilicity_ev 2.157534703504043

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

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(cc4)OC)CC(=O)N(CCCC)CCCC)CCO2

Canonical_SMILES CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)CCO2)CCCC

InChI 1/C30H40N2O5/c1-4-6-15-31(16-7-5-2)27(33)20-32-19-25(22-10-13-26-23(18-22)14-17-37-26)28(30(34)35)29(32)21-8-11-24(36-3)12-9-21/h8-13,18,25,28-29H,4-7,14-17,19-20H2,1-3H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H40N2O5/c1-4-6-15-31(16-7-5-2)27(33)20-32-19-25(22-10-13-26-23(18-22)14-17-37-26)28(30(34)35)29(32)21-8-11-24(36-3)12-9-21/h8-13,18,25,28-29H,4-7,14-17,19-20H2,1-3H3,(H,34,35)/t25-,28-,29+/m1/s1

AuxInfo 1/1/N:21,22,23,25,26,27,28,2,3,1,5,6,4,15,29,30,17,7,16,24,8,9,10,12,18,11,14,20,19,13,32,31,34,33,36,37,35/E:(1,2)(4,5)(6,7)(8,9)(11,12)(15,16)(34,35)/F:21,22,23,25,26,27,28,2,3,1,5,6,4,15,29,30,17,7,16,24,8,9,10,12,18,11,14,20,19,13,32,31,34,36,33,37,35/E:(1,2)(4,5)(6,7)(8,9)(11,12)(15,16)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s7;s4d10;s5d6;;;s10;;s15;s9s16;s8;s13s18s19;;;;s14;s21;s22;s25;s26;s27;s28;s16s19s24;s14s29s30;d13;d14;s11s17;s13;s12s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;/rC:-2.3852,.3868,0;3.7191,.826,0;3.0107,-.7578,0;-3.3702,.1838,0;4.6367,.4155,0;3.9283,-1.1682,0;-2.0246,-1.3115,0;2.9108,.2372,0;-1.7124,-.3609,0;-3.002,-1.523,0;-3.6756,-.7744,0;4.7459,-.5837,0;.8172,-1.7403,0;.4977,3.5426,0;-3.5058,-2.395,0;-.3065,.9518,0;-4.4909,-2.1854,0;;1.3133,.9518,0;1.0015,0,0;-3.8301,2.036,0;.6264,7.0428,0;6.4688,-.4056,0;.4993,2.5426,0;-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;-.0967,-2.1463,0;1.363,4.0439,0;-4.5957,-1.1838,0;1.6257,-2.3287,0;5.6588,-.992,0;-2.2291,.8618,0;3.667,1.3233,0;2.6052,-1.0504,0;-3.7047,.5555,0;5.0409,.7099,0;3.9782,-1.6657,0;-1.69,-1.683,0;-3.6604,-2.8705,0;-3.0491,-2.5985,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1852,0;-4.5433,-2.6826,0;.0518,-.4973,0;1.5638,1.3845,0;1.4904,-.1047,0;-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;6.1756,-.0006,0;6.762,-.8106,0;6.8738,-.1124,0;.9993,2.5434,0;-.0007,2.5418,0;-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;1.5731,-2.8259,0;

Duplicates CHEMBL110366_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110366_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110366_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110366_p0.sdf

Formula	C₃₀H₄₀N₂O₅
MW	508.66
InChIKey	VLYHLACLMBVNJD-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	1.52
logP	4.8381
PSA	79.31
MR	148.594
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.61896
PM7_Total_Energy_ev	-6073.99113
PM7_Electronic_Energy_ev	-63704.79522
PM7_Dipole_Debye	5.24352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	0.069
PM7_COSMO_Area_square_ang	502.41
PM7_COSMO_Volue_cubic_ang	655.07
PM7_Electron_Affinity_ev	-0.069
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	8.904
PM7_Global_Hardness_ev	4.452
PM7_Global_Softness_ev	0.22461814914645103
PM7_Chemical_Potential_ev	-4.383
PM7_Electronigativity_ev	4.383
PM7_Back_Donation_Energy_ev	-1.113
PM7_Electrophilicity_ev	2.157534703504043
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-1-[2-(dibutylamino)-2-oxo-ethyl]-4-(2,3-dihydrobenzofuran-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(cc4)OC)CC(=O)N(CCCC)CCCC)CCO2
Canonical_SMILES	CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)CCO2)CCCC
InChI	1/C30H40N2O5/c1-4-6-15-31(16-7-5-2)27(33)20-32-19-25(22-10-13-26-23(18-22)14-17-37-26)28(30(34)35)29(32)21-8-11-24(36-3)12-9-21/h8-13,18,25,28-29H,4-7,14-17,19-20H2,1-3H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H40N2O5/c1-4-6-15-31(16-7-5-2)27(33)20-32-19-25(22-10-13-26-23(18-22)14-17-37-26)28(30(34)35)29(32)21-8-11-24(36-3)12-9-21/h8-13,18,25,28-29H,4-7,14-17,19-20H2,1-3H3,(H,34,35)/t25-,28-,29+/m1/s1
AuxInfo	1/1/N:21,22,23,25,26,27,28,2,3,1,5,6,4,15,29,30,17,7,16,24,8,9,10,12,18,11,14,20,19,13,32,31,34,33,36,37,35/E:(1,2)(4,5)(6,7)(8,9)(11,12)(15,16)(34,35)/F:21,22,23,25,26,27,28,2,3,1,5,6,4,15,29,30,17,7,16,24,8,9,10,12,18,11,14,20,19,13,32,31,34,36,33,37,35/E:(1,2)(4,5)(6,7)(8,9)(11,12)(15,16)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s7;s4d10;s5d6;;;s10;;s15;s9s16;s8;s13s18s19;;;;s14;s21;s22;s25;s26;s27;s28;s16s19s24;s14s29s30;d13;d14;s11s17;s13;s12s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s36;/rC:-2.3852,.3868,0;3.7191,.826,0;3.0107,-.7578,0;-3.3702,.1838,0;4.6367,.4155,0;3.9283,-1.1682,0;-2.0246,-1.3115,0;2.9108,.2372,0;-1.7124,-.3609,0;-3.002,-1.523,0;-3.6756,-.7744,0;4.7459,-.5837,0;.8172,-1.7403,0;.4977,3.5426,0;-3.5058,-2.395,0;-.3065,.9518,0;-4.4909,-2.1854,0;;1.3133,.9518,0;1.0015,0,0;-3.8301,2.036,0;.6264,7.0428,0;6.4688,-.4056,0;.4993,2.5426,0;-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;-.0967,-2.1463,0;1.363,4.0439,0;-4.5957,-1.1838,0;1.6257,-2.3287,0;5.6588,-.992,0;-2.2291,.8618,0;3.667,1.3233,0;2.6052,-1.0504,0;-3.7047,.5555,0;5.0409,.7099,0;3.9782,-1.6657,0;-1.69,-1.683,0;-3.6604,-2.8705,0;-3.0491,-2.5985,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1852,0;-4.5433,-2.6826,0;.0518,-.4973,0;1.5638,1.3845,0;1.4904,-.1047,0;-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;6.1756,-.0006,0;6.762,-.8106,0;6.8738,-.1124,0;.9993,2.5434,0;-.0007,2.5418,0;-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;1.5731,-2.8259,0;
Duplicates	CHEMBL110366_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110366_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110366_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110366_p0.sdf