CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111783_p7 (12871)

Formula C₂₉H₃₈N₂O₆

MW 510.63

InChIKey GZQLLPOYDZGARN-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 2

logP 4.8461

PSA 89.74

MR 146.276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.12329

PM7_Total_Energy_ev -6217.30897

PM7_Electronic_Energy_ev -62183.37667

PM7_Dipole_Debye 18.48852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.993

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 526.43

PM7_COSMO_Volue_cubic_ang 629.57

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 7.993

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -4.255

PM7_Electronigativity_ev 4.255

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 2.4217529427501336

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-[butanoyl(butyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate

SMILES c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(cc4)OC)CCN(C(=O)CCC)CCCC)OCO2

Canonical_SMILES CCCCN(C(=O)CCC)CC[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2

InChI 1/C29H38N2O6/c1-4-6-14-30(26(32)7-5-2)15-16-31-18-23(21-10-13-24-25(17-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,17,23,27-28H,4-7,14-16,18-19H2,1-3H3,(H,33,34)/f/h31H

InChI_3D 1S/C29H38N2O6/c1-4-6-14-30(26(32)7-5-2)15-16-31-18-23(21-10-13-24-25(17-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,17,23,27-28H,4-7,14-16,18-19H2,1-3H3,(H,33,34)/p+1/t23-,27-,28+/m1/s1

AuxInfo 1/1/N:21,20,22,25,24,26,23,2,3,1,5,6,4,28,29,27,7,15,16,8,9,12,17,10,11,14,19,18,13,31,30,33,32,36,37,34,35/E:(8,9)(11,12)(33,34)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;;s9s15;s8;s13s17s18;;;;s14;s20s23;s21;s25;;s26;s27;s15s18s27;s14s28s29;d13;d14;s10s16;s11s16;s13;s12s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:-2.3851,.3868,0;1.6883,3.3315,0;3.1899,2.4624,0;-3.3701,.1838,0;2.1918,4.2015,0;3.6935,3.3324,0;-2.0246,-1.3116,0;2.1899,2.4664,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;3.197,4.2064,0;2.7127,-.3666,0;-2.9922,4.1139,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-5.0044,6.339,0;-.7867,8.1308,0;3.1988,5.9384,0;-3.6629,4.8556,0;-4.3337,5.5973,0;-1.0936,7.1791,0;-1.4006,6.2274,0;-.673,2.8406,0;-1.7075,5.2757,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0145,4.3239,0;3.0202,-1.3182,0;-3.2991,3.1622,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;3.6979,5.0719,0;-2.2291,.8619,0;1.1883,3.3314,0;3.4388,2.0288,0;-3.7046,.5555,0;1.941,4.6341,0;4.1935,3.3304,0;-1.69,-1.6831,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.7697,.7476,0;.9488,-.4972,0;-5.3752,6.0036,0;-4.6335,6.6744,0;-5.3398,6.7098,0;-1.2625,8.2843,0;-.3108,7.9774,0;-.6332,8.6067,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-4.0338,4.5202,0;-3.2921,5.191,0;-3.9628,5.9327,0;-4.7045,5.2619,0;-.6178,7.0256,0;-1.5695,7.3326,0;-.9247,6.0739,0;-1.8764,6.3809,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.2317,5.1222,0;-2.1834,5.4291,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;

Duplicates CHEMBL111783_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111783_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111783_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111783_p7.sdf

Formula	C₂₉H₃₈N₂O₆
MW	510.63
InChIKey	GZQLLPOYDZGARN-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	2
logP	4.8461
PSA	89.74
MR	146.276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.12329
PM7_Total_Energy_ev	-6217.30897
PM7_Electronic_Energy_ev	-62183.37667
PM7_Dipole_Debye	18.48852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.993
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	526.43
PM7_COSMO_Volue_cubic_ang	629.57
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	7.993
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-4.255
PM7_Electronigativity_ev	4.255
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	2.4217529427501336
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-[butanoyl(butyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(cc4)OC)CCN(C(=O)CCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)CCC)CC[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2
InChI	1/C29H38N2O6/c1-4-6-14-30(26(32)7-5-2)15-16-31-18-23(21-10-13-24-25(17-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,17,23,27-28H,4-7,14-16,18-19H2,1-3H3,(H,33,34)/f/h31H
InChI_3D	1S/C29H38N2O6/c1-4-6-14-30(26(32)7-5-2)15-16-31-18-23(21-10-13-24-25(17-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,17,23,27-28H,4-7,14-16,18-19H2,1-3H3,(H,33,34)/p+1/t23-,27-,28+/m1/s1
AuxInfo	1/1/N:21,20,22,25,24,26,23,2,3,1,5,6,4,28,29,27,7,15,16,8,9,12,17,10,11,14,19,18,13,31,30,33,32,36,37,34,35/E:(8,9)(11,12)(33,34)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;;s9s15;s8;s13s17s18;;;;s14;s20s23;s21;s25;;s26;s27;s15s18s27;s14s28s29;d13;d14;s10s16;s11s16;s13;s12s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:-2.3851,.3868,0;1.6883,3.3315,0;3.1899,2.4624,0;-3.3701,.1838,0;2.1918,4.2015,0;3.6935,3.3324,0;-2.0246,-1.3116,0;2.1899,2.4664,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;3.197,4.2064,0;2.7127,-.3666,0;-2.9922,4.1139,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-5.0044,6.339,0;-.7867,8.1308,0;3.1988,5.9384,0;-3.6629,4.8556,0;-4.3337,5.5973,0;-1.0936,7.1791,0;-1.4006,6.2274,0;-.673,2.8406,0;-1.7075,5.2757,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0145,4.3239,0;3.0202,-1.3182,0;-3.2991,3.1622,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.383,.3755,0;3.6979,5.0719,0;-2.2291,.8619,0;1.1883,3.3314,0;3.4388,2.0288,0;-3.7046,.5555,0;1.941,4.6341,0;4.1935,3.3304,0;-1.69,-1.6831,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.7697,.7476,0;.9488,-.4972,0;-5.3752,6.0036,0;-4.6335,6.6744,0;-5.3398,6.7098,0;-1.2625,8.2843,0;-.3108,7.9774,0;-.6332,8.6067,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-4.0338,4.5202,0;-3.2921,5.191,0;-3.9628,5.9327,0;-4.7045,5.2619,0;-.6178,7.0256,0;-1.5695,7.3326,0;-.9247,6.0739,0;-1.8764,6.3809,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.2317,5.1222,0;-2.1834,5.4291,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;
Duplicates	CHEMBL111783_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111783_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111783_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111783_p7.sdf