CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110794_p0 (11682)

Formula C₂₆H₃₄N₂O₆

MW 470.56

InChIKey XFZBUHCWARSVAA-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 3.36

PSA 88.54

MR 133.006

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.08054

PM7_Total_Energy_ev -5795.8446

PM7_Electronic_Energy_ev -55282.11097

PM7_Dipole_Debye 3.57044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.15

PM7_LUMO_Energy_ev 0.241

PM7_COSMO_Area_square_ang 487.03

PM7_COSMO_Volue_cubic_ang 584.83

PM7_Electron_Affinity_ev -0.241

PM7_Ionization_Energy_ev 8.15

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -3.9545

PM7_Electronigativity_ev 3.9545

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 1.863671820998689

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-4-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxo-ethyl]pyrrolidine-3-carboxylic acid

SMILES c1cc(ccc1C2C(C(CN2CC(=O)N(C)CCC)c3ccc(c(c3)OC)OC)C(=O)O)OC

Canonical_SMILES CCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc(c(c1)OC)OC)C

InChI 1/C26H34N2O6/c1-6-13-27(2)23(29)16-28-15-20(18-9-12-21(33-4)22(14-18)34-5)24(26(30)31)25(28)17-7-10-19(32-3)11-8-17/h7-12,14,20,24-25H,6,13,15-16H2,1-5H3,(H,30,31)/f/h30H

InChI_3D 1S/C26H34N2O6/c1-6-13-27(2)23(29)16-28-15-20(18-9-12-21(33-4)22(14-18)34-5)24(26(30)31)25(28)17-7-10-19(32-3)11-8-17/h7-12,14,20,24-25H,6,13,15-16H2,1-5H3,(H,30,31)/t20-,24-,25+/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,25,1,2,3,4,5,6,26,7,15,24,8,9,10,16,11,12,14,18,17,13,28,27,30,29,31,32,33,34/E:(7,8)(10,11)(30,31)/F:19,20,21,22,23,25,1,2,3,4,5,6,26,7,15,24,8,9,10,16,11,12,14,18,17,13,28,27,30,31,29,32,33,34/E:(7,8)(10,11)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;;s9s15;s8;s13s16s17;;;;;;s14;s19;s25;s15s17s24;s14s20s26;d13;d14;s13;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:1.6883,3.3315,0;3.1899,2.4624,0;1.094,-2.1494,0;2.1918,4.2015,0;3.6935,3.3324,0;1.202,-3.1436,0;-.6315,-2.3319,0;2.1899,2.4664,0;.1814,-1.7406,0;3.197,4.2064,0;.3891,-3.7349,0;-.5317,-3.3321,0;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;;1.3133,.9518,0;1.0015,0,0;-.3736,7.0413,0;-1.2343,3.54,0;3.1988,5.9384,0;1.4121,-5.1326,0;-1.2353,-4.9148,0;.4993,2.5426,0;-.3721,6.0413,0;-.3706,5.0413,0;.5008,1.5426,0;-.369,4.0413,0;3.383,.3755,0;1.363,4.0439,0;3.0202,-1.3182,0;3.6979,5.0719,0;.4972,-4.7291,0;-1.3404,-3.9203,0;1.1883,3.3314,0;3.4388,2.0288,0;1.4984,-1.8553,0;1.941,4.6341,0;4.1935,3.3304,0;1.6592,-3.3461,0;-1.0878,-2.1274,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.8736,7.0405,0;.1264,7.042,0;-.3744,7.5413,0;-.9836,3.1073,0;-1.485,3.9726,0;-1.6669,3.2893,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;1.6139,-4.6751,0;1.8696,-5.3344,0;1.2104,-5.5901,0;-.7381,-4.8622,0;-1.7325,-4.9673,0;-1.1828,-5.412,0;.9993,2.5434,0;-.0007,2.5418,0;.1279,6.042,0;-.8721,6.0405,0;.1294,5.042,0;-.8706,5.0405,0;3.5091,-1.4229,0;

Duplicates CHEMBL110794_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110794_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110794_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110794_p0.sdf

Formula	C₂₆H₃₄N₂O₆
MW	470.56
InChIKey	XFZBUHCWARSVAA-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	3.36
PSA	88.54
MR	133.006
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.08054
PM7_Total_Energy_ev	-5795.8446
PM7_Electronic_Energy_ev	-55282.11097
PM7_Dipole_Debye	3.57044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.15
PM7_LUMO_Energy_ev	0.241
PM7_COSMO_Area_square_ang	487.03
PM7_COSMO_Volue_cubic_ang	584.83
PM7_Electron_Affinity_ev	-0.241
PM7_Ionization_Energy_ev	8.15
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-3.9545
PM7_Electronigativity_ev	3.9545
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	1.863671820998689
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxo-ethyl]pyrrolidine-3-carboxylic acid
SMILES	c1cc(ccc1C2C(C(CN2CC(=O)N(C)CCC)c3ccc(c(c3)OC)OC)C(=O)O)OC
Canonical_SMILES	CCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc(c(c1)OC)OC)C
InChI	1/C26H34N2O6/c1-6-13-27(2)23(29)16-28-15-20(18-9-12-21(33-4)22(14-18)34-5)24(26(30)31)25(28)17-7-10-19(32-3)11-8-17/h7-12,14,20,24-25H,6,13,15-16H2,1-5H3,(H,30,31)/f/h30H
InChI_3D	1S/C26H34N2O6/c1-6-13-27(2)23(29)16-28-15-20(18-9-12-21(33-4)22(14-18)34-5)24(26(30)31)25(28)17-7-10-19(32-3)11-8-17/h7-12,14,20,24-25H,6,13,15-16H2,1-5H3,(H,30,31)/t20-,24-,25+/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,25,1,2,3,4,5,6,26,7,15,24,8,9,10,16,11,12,14,18,17,13,28,27,30,29,31,32,33,34/E:(7,8)(10,11)(30,31)/F:19,20,21,22,23,25,1,2,3,4,5,6,26,7,15,24,8,9,10,16,11,12,14,18,17,13,28,27,30,31,29,32,33,34/E:(7,8)(10,11)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;;s9s15;s8;s13s16s17;;;;;;s14;s19;s25;s15s17s24;s14s20s26;d13;d14;s13;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:1.6883,3.3315,0;3.1899,2.4624,0;1.094,-2.1494,0;2.1918,4.2015,0;3.6935,3.3324,0;1.202,-3.1436,0;-.6315,-2.3319,0;2.1899,2.4664,0;.1814,-1.7406,0;3.197,4.2064,0;.3891,-3.7349,0;-.5317,-3.3321,0;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;;1.3133,.9518,0;1.0015,0,0;-.3736,7.0413,0;-1.2343,3.54,0;3.1988,5.9384,0;1.4121,-5.1326,0;-1.2353,-4.9148,0;.4993,2.5426,0;-.3721,6.0413,0;-.3706,5.0413,0;.5008,1.5426,0;-.369,4.0413,0;3.383,.3755,0;1.363,4.0439,0;3.0202,-1.3182,0;3.6979,5.0719,0;.4972,-4.7291,0;-1.3404,-3.9203,0;1.1883,3.3314,0;3.4388,2.0288,0;1.4984,-1.8553,0;1.941,4.6341,0;4.1935,3.3304,0;1.6592,-3.3461,0;-1.0878,-2.1274,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.8736,7.0405,0;.1264,7.042,0;-.3744,7.5413,0;-.9836,3.1073,0;-1.485,3.9726,0;-1.6669,3.2893,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;1.6139,-4.6751,0;1.8696,-5.3344,0;1.2104,-5.5901,0;-.7381,-4.8622,0;-1.7325,-4.9673,0;-1.1828,-5.412,0;.9993,2.5434,0;-.0007,2.5418,0;.1279,6.042,0;-.8721,6.0405,0;.1294,5.042,0;-.8706,5.0405,0;3.5091,-1.4229,0;
Duplicates	CHEMBL110794_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110794_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110794_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110794_p0.sdf