CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111611_p0 (12661)

Formula C₂₉H₄₄N₂O₇

MW 532.68

InChIKey DUPDECLTLXSMKU-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.56

logP 4.0398

PSA 97.77

MR 147.779

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.2079

PM7_Total_Energy_ev -6595.60579

PM7_Electronic_Energy_ev -70239.69277

PM7_Dipole_Debye 4.04208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev 0.23

PM7_COSMO_Area_square_ang 525.5

PM7_COSMO_Volue_cubic_ang 684.44

PM7_Electron_Affinity_ev -0.23

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 8.833

PM7_Global_Hardness_ev 4.4165

PM7_Global_Softness_ev 0.22642363862787274

PM7_Chemical_Potential_ev -4.1865

PM7_Electronigativity_ev 4.1865

PM7_Back_Donation_Energy_ev -1.104125

PM7_Electrophilicity_ev 1.9842389052417073

OPENEYE_Name (1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methyl-propyl]pyrrolidine-3-carboxylic acid

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)CC(C4OCCO4)(C)C)CC(=O)N(CCCC)CCCC)OCO2

Canonical_SMILES CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C1OCCO1)(C)C)C(=O)O)c1ccc2c(c1)OCO2)CCCC

InChI 1/C29H44N2O7/c1-5-7-11-30(12-8-6-2)25(32)18-31-17-21(20-9-10-23-24(15-20)38-19-37-23)26(27(33)34)22(31)16-29(3,4)28-35-13-14-36-28/h9-10,15,21-22,26,28H,5-8,11-14,16-19H2,1-4H3,(H,33,34)/f/h33H

InChI_3D 1S/C29H44N2O7/c1-5-7-11-30(12-8-6-2)25(32)18-31-17-21(20-9-10-23-24(15-20)38-19-37-23)26(27(33)34)22(31)16-29(3,4)28-35-13-14-36-28/h9-10,15,21-22,26,28H,5-8,11-14,16-19H2,1-4H3,(H,33,34)/t21-,22+,26-/m1/s1

AuxInfo 1/1/N:17,18,19,20,23,24,25,26,1,2,27,28,10,11,3,22,9,21,12,4,13,15,5,6,8,14,7,16,29,31,30,33,32,38,36,37,34,35/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(33,34)(35,36)/F:17,18,19,20,23,24,25,26,1,2,27,28,10,11,3,22,9,21,12,4,13,15,5,6,8,14,7,16,29,31,30,33,38,32,36,37,34,35/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(35,36)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s10;;s4s9;s7s13;s14;;;;;;s8;s15;s17;s18;s23;s24;s25;s26;s16s19s20s22;s9s15s21;s8s27s28;d7;d8;s5s12;s6s12;s10s16;s11s16;s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s38;/rC:-2.3851,.3868,0;-3.3701,.1838,0;-2.0246,-1.3116,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;4.8806,5.7983,0;5.187,4.8464,0;-4.4909,-2.1853,0;;1.0015,0,0;1.3133,.9518,0;3.5674,4.8465,0;-3.8301,2.036,0;.6264,7.0428,0;3.5563,2.831,0;1.8253,3.8328,0;.4993,2.5426,0;2.1899,2.4664,0;-2.9648,2.5373,0;-.3736,7.0413,0;-2.0996,3.0386,0;-.3721,6.0413,0;-1.2343,3.54,0;-.3706,5.0413,0;2.6908,3.3319,0;.5008,1.5426,0;-.369,4.0413,0;3.0202,-1.3182,0;1.363,4.0439,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.8792,5.7984,0;4.3798,4.2558,0;3.383,.3755,0;-2.2291,.8619,0;-3.7046,.5555,0;-1.69,-1.6831,0;-.7634,.7487,0;-.5571,1.3845,0;4.8288,6.2957,0;5.3699,5.9014,0;5.644,5.0495,0;5.4376,4.4137,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;.9488,-.4972,0;1.7697,.7476,0;3.111,5.0507,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.2627,1.7853,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;3.8068,3.2637,0;3.3059,2.3982,0;3.9891,2.5805,0;1.5749,3.4001,0;2.0758,4.2656,0;1.3926,4.0833,0;.9993,2.5434,0;-.0007,2.5418,0;1.7572,2.7169,0;2.6227,2.216,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;3.8719,.2707,0;

Duplicates CHEMBL111611_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111611_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111611_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111611_p0.sdf

Formula	C₂₉H₄₄N₂O₇
MW	532.68
InChIKey	DUPDECLTLXSMKU-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.56
logP	4.0398
PSA	97.77
MR	147.779
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.2079
PM7_Total_Energy_ev	-6595.60579
PM7_Electronic_Energy_ev	-70239.69277
PM7_Dipole_Debye	4.04208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	0.23
PM7_COSMO_Area_square_ang	525.5
PM7_COSMO_Volue_cubic_ang	684.44
PM7_Electron_Affinity_ev	-0.23
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	8.833
PM7_Global_Hardness_ev	4.4165
PM7_Global_Softness_ev	0.22642363862787274
PM7_Chemical_Potential_ev	-4.1865
PM7_Electronigativity_ev	4.1865
PM7_Back_Donation_Energy_ev	-1.104125
PM7_Electrophilicity_ev	1.9842389052417073
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[2-(1,3-dioxolan-2-yl)-2-methyl-propyl]pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)CC(C4OCCO4)(C)C)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C1OCCO1)(C)C)C(=O)O)c1ccc2c(c1)OCO2)CCCC
InChI	1/C29H44N2O7/c1-5-7-11-30(12-8-6-2)25(32)18-31-17-21(20-9-10-23-24(15-20)38-19-37-23)26(27(33)34)22(31)16-29(3,4)28-35-13-14-36-28/h9-10,15,21-22,26,28H,5-8,11-14,16-19H2,1-4H3,(H,33,34)/f/h33H
InChI_3D	1S/C29H44N2O7/c1-5-7-11-30(12-8-6-2)25(32)18-31-17-21(20-9-10-23-24(15-20)38-19-37-23)26(27(33)34)22(31)16-29(3,4)28-35-13-14-36-28/h9-10,15,21-22,26,28H,5-8,11-14,16-19H2,1-4H3,(H,33,34)/t21-,22+,26-/m1/s1
AuxInfo	1/1/N:17,18,19,20,23,24,25,26,1,2,27,28,10,11,3,22,9,21,12,4,13,15,5,6,8,14,7,16,29,31,30,33,32,38,36,37,34,35/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(33,34)(35,36)/F:17,18,19,20,23,24,25,26,1,2,27,28,10,11,3,22,9,21,12,4,13,15,5,6,8,14,7,16,29,31,30,33,38,32,36,37,34,35/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(35,36)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s10;;s4s9;s7s13;s14;;;;;;s8;s15;s17;s18;s23;s24;s25;s26;s16s19s20s22;s9s15s21;s8s27s28;d7;d8;s5s12;s6s12;s10s16;s11s16;s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s38;/rC:-2.3851,.3868,0;-3.3701,.1838,0;-2.0246,-1.3116,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;4.8806,5.7983,0;5.187,4.8464,0;-4.4909,-2.1853,0;;1.0015,0,0;1.3133,.9518,0;3.5674,4.8465,0;-3.8301,2.036,0;.6264,7.0428,0;3.5563,2.831,0;1.8253,3.8328,0;.4993,2.5426,0;2.1899,2.4664,0;-2.9648,2.5373,0;-.3736,7.0413,0;-2.0996,3.0386,0;-.3721,6.0413,0;-1.2343,3.54,0;-.3706,5.0413,0;2.6908,3.3319,0;.5008,1.5426,0;-.369,4.0413,0;3.0202,-1.3182,0;1.363,4.0439,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;3.8792,5.7984,0;4.3798,4.2558,0;3.383,.3755,0;-2.2291,.8619,0;-3.7046,.5555,0;-1.69,-1.6831,0;-.7634,.7487,0;-.5571,1.3845,0;4.8288,6.2957,0;5.3699,5.9014,0;5.644,5.0495,0;5.4376,4.4137,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;.9488,-.4972,0;1.7697,.7476,0;3.111,5.0507,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.2627,1.7853,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;3.8068,3.2637,0;3.3059,2.3982,0;3.9891,2.5805,0;1.5749,3.4001,0;2.0758,4.2656,0;1.3926,4.0833,0;.9993,2.5434,0;-.0007,2.5418,0;1.7572,2.7169,0;2.6227,2.216,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;3.8719,.2707,0;
Duplicates	CHEMBL111611_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111611_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111611_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111611_p0.sdf