CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110794_p7 (11683)

Formula C₂₆H₃₄N₂O₆

MW 470.56

InChIKey XFZBUHCWARSVAA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 8

HB_Donor 2

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 0.74

logP 3.5742

PSA 89.74

MR 133.969

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.00343

PM7_Total_Energy_ev -5794.67561

PM7_Electronic_Energy_ev -55756.72416

PM7_Dipole_Debye 13.73187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.103

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 475.86

PM7_COSMO_Volue_cubic_ang 578.68

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.103

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -4.3495

PM7_Electronigativity_ev 4.3495

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 2.520067969894765

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]pyrrolidin-1-ium-3-carboxylate

SMILES c1cc(ccc1C2C(C(C[NH+]2CC(=O)N(C)CCC)c3ccc(c(c3)OC)OC)C(=O)[O-])OC

Canonical_SMILES CCCN(C(=O)C[N@H+]1C[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/h28H

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)/p+1/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:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-1.3437,3.5823,0;-.3065,.9518,0;;1.3133,.9518,0;1.0015,0,0;-3.2423,.517,0;-2.9922,4.1139,0;3.1988,5.9384,0;1.4121,-5.1326,0;-1.2353,-4.9148,0;-.673,2.8406,0;-2.9353,1.4688,0;-2.6284,2.4205,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;3.383,.3755,0;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;-3.7182,.6705,0;-2.7664,.3636,0;-3.3958,.0412,0;-2.6213,4.4493,0;-3.363,3.7785,0;-3.3275,4.4848,0;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;-.3021,3.1759,0;-1.0438,2.5052,0;-2.4595,1.3153,0;-3.4112,1.6223,0;-2.1525,2.267,0;-3.1042,2.574,0;.835,1.9145,0;

Duplicates CHEMBL110794_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110794_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110794_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110794_p7.sdf

Formula	C₂₆H₃₄N₂O₆
MW	470.56
InChIKey	XFZBUHCWARSVAA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	8
HB_Donor	2
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	0.74
logP	3.5742
PSA	89.74
MR	133.969
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.00343
PM7_Total_Energy_ev	-5794.67561
PM7_Electronic_Energy_ev	-55756.72416
PM7_Dipole_Debye	13.73187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.103
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	475.86
PM7_COSMO_Volue_cubic_ang	578.68
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.103
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-4.3495
PM7_Electronigativity_ev	4.3495
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	2.520067969894765
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]pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1C2C(C(C[NH+]2CC(=O)N(C)CCC)c3ccc(c(c3)OC)OC)C(=O)[O-])OC
Canonical_SMILES	CCCN(C(=O)C[N@H+]1C[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/h28H
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)/p+1/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:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-1.3437,3.5823,0;-.3065,.9518,0;;1.3133,.9518,0;1.0015,0,0;-3.2423,.517,0;-2.9922,4.1139,0;3.1988,5.9384,0;1.4121,-5.1326,0;-1.2353,-4.9148,0;-.673,2.8406,0;-2.9353,1.4688,0;-2.6284,2.4205,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;3.383,.3755,0;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;-3.7182,.6705,0;-2.7664,.3636,0;-3.3958,.0412,0;-2.6213,4.4493,0;-3.363,3.7785,0;-3.3275,4.4848,0;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;-.3021,3.1759,0;-1.0438,2.5052,0;-2.4595,1.3153,0;-3.4112,1.6223,0;-2.1525,2.267,0;-3.1042,2.574,0;.835,1.9145,0;
Duplicates	CHEMBL110794_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110794_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110794_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110794_p7.sdf