CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110366_p7 (11204)

Formula C₃₀H₄₀N₂O₅

MW 508.66

InChIKey VLYHLACLMBVNJD-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 2

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 2.23

logP 5.0523

PSA 80.51

MR 149.557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.29532

PM7_Total_Energy_ev -6072.69877

PM7_Electronic_Energy_ev -62600.09512

PM7_Dipole_Debye 11.80353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.311

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 516.67

PM7_COSMO_Volue_cubic_ang 644.85

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.311

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 2.4856384122919333

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)pyrrolidin-1-ium-3-carboxylate

SMILES c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(cc4)OC)CC(=O)N(CCCC)CCCC)CCO2

Canonical_SMILES CCCCN(C(=O)C[N@H+]1C[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/h32H

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)/p+1/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:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-.632,-2.3322,0;1.6883,3.3315,0;3.1899,2.4624,0;-.5322,-3.333,0;2.1918,4.2015,0;3.6935,3.3324,0;1.0946,-2.1497,0;2.1899,2.4664,0;.1814,-1.7406,0;1.2036,-3.1437,0;.3892,-3.7361,0;3.197,4.2064,0;2.7127,-.3666,0;-1.3437,3.5823,0;2.0187,-3.7352,0;-.3065,.9518,0;1.7081,-4.6932,0;;1.3133,.9518,0;1.0015,0,0;-5.0044,6.339,0;-3.5492,-.4347,0;3.1988,5.9384,0;-.673,2.8406,0;-4.3337,5.5973,0;-3.2423,.517,0;-3.6629,4.8556,0;-2.9353,1.4688,0;-2.9922,4.1139,0;-2.6284,2.4205,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;.7011,-4.6937,0;3.383,.3755,0;3.6979,5.0719,0;-1.0883,-2.1278,0;1.1883,3.3314,0;3.4388,2.0288,0;-.9365,-3.6271,0;1.941,4.6341,0;4.1935,3.3304,0;1.4987,-1.8553,0;2.4756,-3.9383,0;2.2685,-3.302,0;-.7634,.7487,0;-.5571,1.3845,0;1.656,-5.1905,0;2.1972,-4.7969,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-4.6335,6.6744,0;-5.3752,6.0036,0;-5.3398,6.7098,0;-4.0251,-.2812,0;-3.0734,-.5882,0;-3.7027,-.9105,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.7045,5.2619,0;-3.9628,5.9327,0;-2.7664,.3636,0;-3.7182,.6705,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;-3.363,3.7785,0;-2.6213,4.4493,0;-2.1525,2.267,0;-3.1042,2.574,0;.835,1.9145,0;

Duplicates CHEMBL110366_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110366_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110366_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110366_p7.sdf

Formula	C₃₀H₄₀N₂O₅
MW	508.66
InChIKey	VLYHLACLMBVNJD-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	2
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	2.23
logP	5.0523
PSA	80.51
MR	149.557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.29532
PM7_Total_Energy_ev	-6072.69877
PM7_Electronic_Energy_ev	-62600.09512
PM7_Dipole_Debye	11.80353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.311
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	516.67
PM7_COSMO_Volue_cubic_ang	644.85
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.311
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	2.4856384122919333
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)pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(cc4)OC)CC(=O)N(CCCC)CCCC)CCO2
Canonical_SMILES	CCCCN(C(=O)C[N@H+]1C[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/h32H
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)/p+1/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:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-.632,-2.3322,0;1.6883,3.3315,0;3.1899,2.4624,0;-.5322,-3.333,0;2.1918,4.2015,0;3.6935,3.3324,0;1.0946,-2.1497,0;2.1899,2.4664,0;.1814,-1.7406,0;1.2036,-3.1437,0;.3892,-3.7361,0;3.197,4.2064,0;2.7127,-.3666,0;-1.3437,3.5823,0;2.0187,-3.7352,0;-.3065,.9518,0;1.7081,-4.6932,0;;1.3133,.9518,0;1.0015,0,0;-5.0044,6.339,0;-3.5492,-.4347,0;3.1988,5.9384,0;-.673,2.8406,0;-4.3337,5.5973,0;-3.2423,.517,0;-3.6629,4.8556,0;-2.9353,1.4688,0;-2.9922,4.1139,0;-2.6284,2.4205,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;.7011,-4.6937,0;3.383,.3755,0;3.6979,5.0719,0;-1.0883,-2.1278,0;1.1883,3.3314,0;3.4388,2.0288,0;-.9365,-3.6271,0;1.941,4.6341,0;4.1935,3.3304,0;1.4987,-1.8553,0;2.4756,-3.9383,0;2.2685,-3.302,0;-.7634,.7487,0;-.5571,1.3845,0;1.656,-5.1905,0;2.1972,-4.7969,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-4.6335,6.6744,0;-5.3752,6.0036,0;-5.3398,6.7098,0;-4.0251,-.2812,0;-3.0734,-.5882,0;-3.7027,-.9105,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.7045,5.2619,0;-3.9628,5.9327,0;-2.7664,.3636,0;-3.7182,.6705,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;-3.363,3.7785,0;-2.6213,4.4493,0;-2.1525,2.267,0;-3.1042,2.574,0;.835,1.9145,0;
Duplicates	CHEMBL110366_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110366_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110366_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110366_p7.sdf