CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109778_p7 (10534)

Formula C₂₉H₃₉N₃O₅

MW 509.64

InChIKey FIVLYOIAUYHSKL-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 2

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 1.89

logP 4.4926

PSA 93.4

MR 147.193

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.84697

PM7_Total_Energy_ev -6122.21043

PM7_Electronic_Energy_ev -62417.76734

PM7_Dipole_Debye 14.52865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.181

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 531.51

PM7_COSMO_Volue_cubic_ang 637.03

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 8.181

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -4.29

PM7_Electronigativity_ev 4.29

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 2.364957594448728

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]pyrrolidin-1-ium-3-carboxylate

SMILES c1ccnc(c1)CCC2C(C(C[NH+]2CC(=O)N(CCCC)CCCC)c3ccc4c(c3)OCO4)C(=O)[O-]

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

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)/p+1/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:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:;-.8675,.4975,0;7.4508,5.2332,0;7.8664,6.149,0;.8675,.4975,0;5.8656,5.9414,0;-.8675,1.5027,0;6.4504,5.1294,0;7.2717,6.9599,0;6.27,6.856,0;.8675,1.5027,0;3.5714,5.2106,0;4.9435,.4933,0;5.5219,2.5556,0;6.6109,8.4495,0;5.7342,3.5327,0;4.8678,4.0351,0;4.1206,3.3681,0;8.8665,2.8619,0;6.7274,-3.7278,0;1.735,2.0001,0;4.7353,1.4714,0;2.6025,2.4976,0;8.1235,2.1925,0;6.5192,-2.7497,0;7.3806,1.5232,0;6.311,-1.7717,0;6.6376,.8539,0;6.1028,-.7936,0;0,2.0104,0;4.5271,2.4494,0;5.8946,.1845,0;3.7827,6.188,0;4.2005,-.1761,0;7.4822,7.9447,0;5.8615,7.7766,0;2.6193,4.9049,0;0,-.5,0;-1.3001,.2469,0;7.743,4.8274,0;8.3638,6.2006,0;1.3001,.2469,0;5.3683,5.8896,0;-1.3012,1.7514,0;6.019,2.5021,0;5.5216,2.0556,0;6.9054,8.8536,0;6.2398,8.7846,0;6.2091,3.3765,0;5.1628,4.4388,0;3.8282,3.7737,0;8.5318,3.2334,0;9.2011,2.4904,0;9.2379,3.1965,0;7.2164,-3.6237,0;6.2384,-3.8319,0;6.8315,-4.2169,0;1.4863,2.4339,0;1.9837,1.5664,0;4.2463,1.3673,0;5.2244,1.5754,0;2.8512,2.0638,0;2.3538,2.9313,0;8.4582,1.8211,0;7.7888,2.564,0;6.0302,-2.8538,0;7.0083,-2.6457,0;7.7152,1.1517,0;7.0459,1.8947,0;5.822,-1.8758,0;6.8001,-1.6676,0;6.9723,.4824,0;6.3029,1.2253,0;5.6138,-.8977,0;6.5919,-.6895,0;4.0514,2.2954,0;

Duplicates CHEMBL109778_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109778_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109778_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109778_p7.sdf

Formula	C₂₉H₃₉N₃O₅
MW	509.64
InChIKey	FIVLYOIAUYHSKL-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	2
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	1.89
logP	4.4926
PSA	93.4
MR	147.193
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.84697
PM7_Total_Energy_ev	-6122.21043
PM7_Electronic_Energy_ev	-62417.76734
PM7_Dipole_Debye	14.52865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.181
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	531.51
PM7_COSMO_Volue_cubic_ang	637.03
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	8.181
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-4.29
PM7_Electronigativity_ev	4.29
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	2.364957594448728
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]pyrrolidin-1-ium-3-carboxylate
SMILES	c1ccnc(c1)CCC2C(C(C[NH+]2CC(=O)N(CCCC)CCCC)c3ccc4c(c3)OCO4)C(=O)[O-]
Canonical_SMILES	CCCCN(C(=O)C[N@H+]1C[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/h32H
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)/p+1/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:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:;-.8675,.4975,0;7.4508,5.2332,0;7.8664,6.149,0;.8675,.4975,0;5.8656,5.9414,0;-.8675,1.5027,0;6.4504,5.1294,0;7.2717,6.9599,0;6.27,6.856,0;.8675,1.5027,0;3.5714,5.2106,0;4.9435,.4933,0;5.5219,2.5556,0;6.6109,8.4495,0;5.7342,3.5327,0;4.8678,4.0351,0;4.1206,3.3681,0;8.8665,2.8619,0;6.7274,-3.7278,0;1.735,2.0001,0;4.7353,1.4714,0;2.6025,2.4976,0;8.1235,2.1925,0;6.5192,-2.7497,0;7.3806,1.5232,0;6.311,-1.7717,0;6.6376,.8539,0;6.1028,-.7936,0;0,2.0104,0;4.5271,2.4494,0;5.8946,.1845,0;3.7827,6.188,0;4.2005,-.1761,0;7.4822,7.9447,0;5.8615,7.7766,0;2.6193,4.9049,0;0,-.5,0;-1.3001,.2469,0;7.743,4.8274,0;8.3638,6.2006,0;1.3001,.2469,0;5.3683,5.8896,0;-1.3012,1.7514,0;6.019,2.5021,0;5.5216,2.0556,0;6.9054,8.8536,0;6.2398,8.7846,0;6.2091,3.3765,0;5.1628,4.4388,0;3.8282,3.7737,0;8.5318,3.2334,0;9.2011,2.4904,0;9.2379,3.1965,0;7.2164,-3.6237,0;6.2384,-3.8319,0;6.8315,-4.2169,0;1.4863,2.4339,0;1.9837,1.5664,0;4.2463,1.3673,0;5.2244,1.5754,0;2.8512,2.0638,0;2.3538,2.9313,0;8.4582,1.8211,0;7.7888,2.564,0;6.0302,-2.8538,0;7.0083,-2.6457,0;7.7152,1.1517,0;7.0459,1.8947,0;5.822,-1.8758,0;6.8001,-1.6676,0;6.9723,.4824,0;6.3029,1.2253,0;5.6138,-.8977,0;6.5919,-.6895,0;4.0514,2.2954,0;
Duplicates	CHEMBL109778_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109778_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109778_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109778_p7.sdf