CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109778_p0 (10533)

Formula C₂₉H₃₉N₃O₅

MW 509.64

InChIKey FIVLYOIAUYHSKL-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.18

logP 4.2784

PSA 92.2

MR 146.23

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.42788

PM7_Total_Energy_ev -6123.61639

PM7_Electronic_Energy_ev -63676.70267

PM7_Dipole_Debye 4.34971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 502.6

PM7_COSMO_Volue_cubic_ang 640.4

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 2.418422889043964

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

SMILES c1ccnc(c1)CCC2C(C(CN2CC(=O)N(CCCC)CCCC)c3ccc4c(c3)OCO4)C(=O)O

Canonical_SMILES CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CCc1ccccn1)C(=O)O)c1ccc2c(c1)OCO2)CCCC

InChI 1/C29H39N3O5/c1-3-5-15-31(16-6-4-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-7-8-14-30-22/h7-10,13-14,17,23-24,28H,3-6,11-12,15-16,18-20H2,1-2H3,(H,34,35)/f/h34H

InChI_3D 1S/C29H39N3O5/c1-3-5-15-31(16-6-4-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-7-8-14-30-22/h7-10,13-14,17,23-24,28H,3-6,11-12,15-16,18-20H2,1-2H3,(H,34,35)/t23-,24+,28-/m1/s1

AuxInfo 1/1/N:19,20,24,25,26,27,1,2,5,3,21,23,4,7,28,29,6,14,22,15,8,11,16,18,9,10,13,17,12,30,32,31,34,33,37,35,36/E:(1,2)(3,4)(5,6)(15,16)(34,35)/F:19,20,24,25,26,27,1,2,5,3,21,23,4,7,28,29,6,14,22,15,8,11,16,18,9,10,13,17,12,30,32,31,34,37,33,35,36/E:(1,2)(3,4)(5,6)(15,16)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;s6d9;d5;;;;;s8s14;s12s16;s17;;;s11;s13;s18s21;s19;s20;s24;s25;s26;s27;d7s11;s14s18s22;s13s28s29;d12;d13;s9s15;s10s15;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s37;/rC:;-.8675,.4975,0;4.0498,6.6912,0;4.2568,7.6753,0;.8675,.4975,0;5.7467,6.3238,0;-.8675,1.5027,0;4.7948,6.0154,0;5.2161,7.977,0;5.9621,7.3004,0;.8675,1.5027,0;4.7828,1.5904,0;.1325,3.8251,0;3.4765,4.6148,0;6.6304,8.7866,0;4.4271,4.3045,0;4.423,3.303,0;3.47,2.995,0;1.6565,8.1469,0;-4.3626,4.7161,0;1.735,2.0001,0;1.1325,3.8196,0;2.6025,2.4976,0;1.1517,7.2836,0;-3.3626,4.7106,0;.6469,6.4204,0;-2.3627,4.705,0;.1421,5.5572,0;-1.3627,4.6995,0;0,2.0104,0;2.8825,3.8099,0;-.3627,4.6939,0;5.7331,1.2791,0;-.3723,2.9619,0;5.6293,8.8954,0;6.8361,7.8007,0;4.038,.923,0;0,-.5,0;-1.3001,.2469,0;3.5742,6.537,0;3.8864,8.0112,0;1.3001,.2469,0;6.1169,5.9877,0;-1.3012,1.7514,0;3.6814,5.0709,0;3.0448,4.8672,0;6.6322,9.2866,0;7.1278,8.837,0;4.9241,4.2507,0;4.9205,3.3537,0;3.6723,2.5378,0;1.2249,8.3993,0;2.0881,7.8945,0;1.9089,8.5785,0;-4.3599,5.2161,0;-4.3654,4.2161,0;-4.8626,4.7189,0;1.4863,2.4339,0;1.9837,1.5664,0;1.1297,3.3196,0;1.1353,4.3196,0;2.3538,2.9313,0;2.8512,2.0638,0;1.5833,7.0312,0;.7201,7.536,0;-3.3654,4.2106,0;-3.3599,5.2105,0;1.0785,6.168,0;.2153,6.6728,0;-2.3654,4.205,0;-2.3599,5.205,0;.5737,5.3048,0;-.2895,5.8096,0;-1.3654,4.1995,0;-1.3599,5.1995,0;4.1408,.4337,0;

Duplicates CHEMBL109778_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109778_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109778_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109778_p0.sdf

Formula	C₂₉H₃₉N₃O₅
MW	509.64
InChIKey	FIVLYOIAUYHSKL-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.18
logP	4.2784
PSA	92.2
MR	146.23
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.42788
PM7_Total_Energy_ev	-6123.61639
PM7_Electronic_Energy_ev	-63676.70267
PM7_Dipole_Debye	4.34971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	502.6
PM7_COSMO_Volue_cubic_ang	640.4
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	2.418422889043964
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[2-(2-pyridyl)ethyl]pyrrolidine-3-carboxylic acid
SMILES	c1ccnc(c1)CCC2C(C(CN2CC(=O)N(CCCC)CCCC)c3ccc4c(c3)OCO4)C(=O)O
Canonical_SMILES	CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CCc1ccccn1)C(=O)O)c1ccc2c(c1)OCO2)CCCC
InChI	1/C29H39N3O5/c1-3-5-15-31(16-6-4-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-7-8-14-30-22/h7-10,13-14,17,23-24,28H,3-6,11-12,15-16,18-20H2,1-2H3,(H,34,35)/f/h34H
InChI_3D	1S/C29H39N3O5/c1-3-5-15-31(16-6-4-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-7-8-14-30-22/h7-10,13-14,17,23-24,28H,3-6,11-12,15-16,18-20H2,1-2H3,(H,34,35)/t23-,24+,28-/m1/s1
AuxInfo	1/1/N:19,20,24,25,26,27,1,2,5,3,21,23,4,7,28,29,6,14,22,15,8,11,16,18,9,10,13,17,12,30,32,31,34,33,37,35,36/E:(1,2)(3,4)(5,6)(15,16)(34,35)/F:19,20,24,25,26,27,1,2,5,3,21,23,4,7,28,29,6,14,22,15,8,11,16,18,9,10,13,17,12,30,32,31,34,37,33,35,36/E:(1,2)(3,4)(5,6)(15,16)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;s6d9;d5;;;;;s8s14;s12s16;s17;;;s11;s13;s18s21;s19;s20;s24;s25;s26;s27;d7s11;s14s18s22;s13s28s29;d12;d13;s9s15;s10s15;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s37;/rC:;-.8675,.4975,0;4.0498,6.6912,0;4.2568,7.6753,0;.8675,.4975,0;5.7467,6.3238,0;-.8675,1.5027,0;4.7948,6.0154,0;5.2161,7.977,0;5.9621,7.3004,0;.8675,1.5027,0;4.7828,1.5904,0;.1325,3.8251,0;3.4765,4.6148,0;6.6304,8.7866,0;4.4271,4.3045,0;4.423,3.303,0;3.47,2.995,0;1.6565,8.1469,0;-4.3626,4.7161,0;1.735,2.0001,0;1.1325,3.8196,0;2.6025,2.4976,0;1.1517,7.2836,0;-3.3626,4.7106,0;.6469,6.4204,0;-2.3627,4.705,0;.1421,5.5572,0;-1.3627,4.6995,0;0,2.0104,0;2.8825,3.8099,0;-.3627,4.6939,0;5.7331,1.2791,0;-.3723,2.9619,0;5.6293,8.8954,0;6.8361,7.8007,0;4.038,.923,0;0,-.5,0;-1.3001,.2469,0;3.5742,6.537,0;3.8864,8.0112,0;1.3001,.2469,0;6.1169,5.9877,0;-1.3012,1.7514,0;3.6814,5.0709,0;3.0448,4.8672,0;6.6322,9.2866,0;7.1278,8.837,0;4.9241,4.2507,0;4.9205,3.3537,0;3.6723,2.5378,0;1.2249,8.3993,0;2.0881,7.8945,0;1.9089,8.5785,0;-4.3599,5.2161,0;-4.3654,4.2161,0;-4.8626,4.7189,0;1.4863,2.4339,0;1.9837,1.5664,0;1.1297,3.3196,0;1.1353,4.3196,0;2.3538,2.9313,0;2.8512,2.0638,0;1.5833,7.0312,0;.7201,7.536,0;-3.3654,4.2106,0;-3.3599,5.2105,0;1.0785,6.168,0;.2153,6.6728,0;-2.3654,4.205,0;-2.3599,5.205,0;.5737,5.3048,0;-.2895,5.8096,0;-1.3654,4.1995,0;-1.3599,5.1995,0;4.1408,.4337,0;
Duplicates	CHEMBL109778_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109778_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109778_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109778_p0.sdf