CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111783_p0 (12870)

Formula C₂₉H₃₈N₂O₆

MW 510.63

InChIKey GZQLLPOYDZGARN-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 1.29

logP 4.6319

PSA 88.54

MR 145.313

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.45436

PM7_Total_Energy_ev -6218.90398

PM7_Electronic_Energy_ev -61193.94222

PM7_Dipole_Debye 4.88014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev 0.007

PM7_COSMO_Area_square_ang 537.96

PM7_COSMO_Volue_cubic_ang 634.84

PM7_Electron_Affinity_ev -0.007

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 8.8

PM7_Global_Hardness_ev 4.4

PM7_Global_Softness_ev 0.22727272727272727

PM7_Chemical_Potential_ev -4.393

PM7_Electronigativity_ev 4.393

PM7_Back_Donation_Energy_ev -1.1

PM7_Electrophilicity_ev 2.1930055681818184

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)pyrrolidine-3-carboxylic acid

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(cc4)OC)CCN(C(=O)CCC)CCCC)OCO2

Canonical_SMILES CCCCN(C(=O)CCC)CCN1C[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/h33H

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)/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:21,20,22,25,24,26,23,2,3,1,5,6,4,28,29,27,7,15,16,8,9,12,17,10,11,14,19,18,13,31,30,33,36,32,37,34,35/E:(8,9)(11,12)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:-2.3851,.3868,0;3.1899,2.4624,0;1.6883,3.3315,0;-3.3701,.1838,0;3.6935,3.3324,0;2.1918,4.2015,0;-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;-.3706,5.0413,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-2.9664,3.5373,0;3.9573,6.5479,0;4.6979,5.0708,0;-1.2358,4.5399,0;-2.1011,4.0386,0;3.092,6.0466,0;2.2267,5.5452,0;.4993,2.5426,0;1.3615,5.0439,0;.4977,3.5426,0;.5008,1.5426,0;.4962,4.5426,0;3.383,.3755,0;-.3721,6.0413,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.0202,-1.3182,0;3.6979,5.0719,0;-2.2291,.8619,0;3.4388,2.0288,0;1.1883,3.3314,0;-3.7046,.5555,0;4.1935,3.3304,0;1.941,4.6341,0;-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;-3.217,3.9699,0;-2.7157,3.1047,0;-3.399,3.2866,0;3.7066,6.9805,0;4.2079,6.1153,0;4.3899,6.7986,0;4.6974,4.5708,0;4.6984,5.5708,0;5.1979,5.0703,0;-1.4865,4.9726,0;-.9852,4.1073,0;-1.8504,3.606,0;-2.3518,4.4713,0;3.3427,5.6139,0;2.8413,6.4792,0;2.4774,5.1126,0;1.9761,5.9779,0;.9993,2.5434,0;-.0007,2.5418,0;1.6121,4.6113,0;1.1108,5.4766,0;-.0023,3.5418,0;.9977,3.5434,0;3.5091,-1.4229,0;

Duplicates CHEMBL111783_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111783_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111783_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111783_p0.sdf

Formula	C₂₉H₃₈N₂O₆
MW	510.63
InChIKey	GZQLLPOYDZGARN-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	1.29
logP	4.6319
PSA	88.54
MR	145.313
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.45436
PM7_Total_Energy_ev	-6218.90398
PM7_Electronic_Energy_ev	-61193.94222
PM7_Dipole_Debye	4.88014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	0.007
PM7_COSMO_Area_square_ang	537.96
PM7_COSMO_Volue_cubic_ang	634.84
PM7_Electron_Affinity_ev	-0.007
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	8.8
PM7_Global_Hardness_ev	4.4
PM7_Global_Softness_ev	0.22727272727272727
PM7_Chemical_Potential_ev	-4.393
PM7_Electronigativity_ev	4.393
PM7_Back_Donation_Energy_ev	-1.1
PM7_Electrophilicity_ev	2.1930055681818184
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)pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(cc4)OC)CCN(C(=O)CCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)CCC)CCN1C[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/h33H
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)/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:21,20,22,25,24,26,23,2,3,1,5,6,4,28,29,27,7,15,16,8,9,12,17,10,11,14,19,18,13,31,30,33,36,32,37,34,35/E:(8,9)(11,12)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:-2.3851,.3868,0;3.1899,2.4624,0;1.6883,3.3315,0;-3.3701,.1838,0;3.6935,3.3324,0;2.1918,4.2015,0;-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;-.3706,5.0413,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-2.9664,3.5373,0;3.9573,6.5479,0;4.6979,5.0708,0;-1.2358,4.5399,0;-2.1011,4.0386,0;3.092,6.0466,0;2.2267,5.5452,0;.4993,2.5426,0;1.3615,5.0439,0;.4977,3.5426,0;.5008,1.5426,0;.4962,4.5426,0;3.383,.3755,0;-.3721,6.0413,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.0202,-1.3182,0;3.6979,5.0719,0;-2.2291,.8619,0;3.4388,2.0288,0;1.1883,3.3314,0;-3.7046,.5555,0;4.1935,3.3304,0;1.941,4.6341,0;-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;-3.217,3.9699,0;-2.7157,3.1047,0;-3.399,3.2866,0;3.7066,6.9805,0;4.2079,6.1153,0;4.3899,6.7986,0;4.6974,4.5708,0;4.6984,5.5708,0;5.1979,5.0703,0;-1.4865,4.9726,0;-.9852,4.1073,0;-1.8504,3.606,0;-2.3518,4.4713,0;3.3427,5.6139,0;2.8413,6.4792,0;2.4774,5.1126,0;1.9761,5.9779,0;.9993,2.5434,0;-.0007,2.5418,0;1.6121,4.6113,0;1.1108,5.4766,0;-.0023,3.5418,0;.9977,3.5434,0;3.5091,-1.4229,0;
Duplicates	CHEMBL111783_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111783_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111783_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111783_p0.sdf