CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109206_p7 (9877)

Formula C₂₉H₄₁N₃O₅

MW 511.66

InChIKey PTWHEHNWQHTLPY-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 15

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 2.02

logP 4.4361

PSA 85.44

MR 148.65

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.81413

PM7_Total_Energy_ev -6149.06235

PM7_Electronic_Energy_ev -63592.42385

PM7_Dipole_Debye 12.58638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.244

PM7_LUMO_Energy_ev -0.394

PM7_COSMO_Area_square_ang 532.11

PM7_COSMO_Volue_cubic_ang 649.79

PM7_Electron_Affinity_ev 0.394

PM7_Ionization_Energy_ev 8.244

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -4.319

PM7_Electronigativity_ev 4.319

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 2.3762752866242036

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-methylpyrrol-2-yl)ethyl]pyrrolidin-1-ium-3-carboxylate

SMILES c1cc(n(c1)C)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]1CCc1cccn1C)C(=O)O)c1ccc2c(c1)OCO2)CCCC

InChI 1/C29H41N3O5/c1-4-6-15-31(16-7-5-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-8-14-30(22)3/h8-10,13-14,17,23-24,28H,4-7,11-12,15-16,18-20H2,1-3H3,(H,34,35)/f/h32H

InChI_3D 1S/C29H41N3O5/c1-4-6-15-31(16-7-5-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-8-14-30(22)3/h8-10,13-14,17,23-24,28H,4-7,11-12,15-16,18-20H2,1-3H3,(H,34,35)/p+1/t23-,24+,28-/m1/s1

AuxInfo 1/1/N:18,19,20,24,25,26,27,1,4,2,21,23,3,6,28,29,5,13,22,14,7,10,15,17,8,9,12,16,11,30,32,31,34,33,37,35,36/E:(1,2)(4,5)(6,7)(15,16)(34,35)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;s5d8;d4;;;;;s7s13;s11s15;s16;;;;s10;s12;s17s21;s18;s19;s24;s25;s26;s27;s6s10s20;s13s17s22;s12s28s29;d11;d12;s8s14;s9s14;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;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;s29;s29;s31;/rC:;8.5248,3.2432,0;9.1205,4.0535,0;1.0015,0,0;7.1199,4.2634,0;-.3065,.9518,0;7.5245,3.3482,0;8.706,4.9697,0;7.7044,5.0748,0;1.3133,.9518,0;4.7243,4.0218,0;5.0932,-.8772,0;6.0848,1.0214,0;8.3668,6.5636,0;6.4942,1.9336,0;5.7501,2.604,0;4.8814,2.1056,0;9.4206,.6308,0;3.9638,-3.3792,0;.4993,2.5426,0;2.2648,1.2595,0;5.0914,.1228,0;3.2163,1.5672,0;8.5555,.1292,0;4.9638,-3.3774,0;7.6904,-.3724,0;5.9638,-3.3756,0;6.8252,-.874,0;5.962,-2.3756,0;.5008,1.5426,0;5.0895,1.1228,0;5.9601,-1.3756,0;5.1328,4.9345,0;4.2281,-1.3788,0;9.1152,5.8899,0;7.4947,6.0599,0;3.7296,3.9192,0;-.2944,-.4041,0;8.7269,2.7859,0;9.6178,4.0013,0;1.2949,-.4049,0;6.6226,4.3153,0;-.7821,1.1061,0;6.5601,.8664,0;5.9813,.5322,0;8.7383,6.8982,0;8.0729,6.9681,0;6.9267,1.6827,0;6.1221,2.9382,0;4.679,2.5628,0;9.1698,1.0633,0;9.6714,.1982,0;9.8531,.8815,0;3.9647,-3.8792,0;3.9629,-2.8792,0;3.4638,-3.3802,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;2.1109,1.7352,0;2.4186,.7837,0;4.5914,.1219,0;5.5914,.1237,0;3.3701,1.0914,0;3.0624,2.0429,0;8.8063,-.3034,0;8.3047,.5617,0;4.9629,-2.8774,0;4.9647,-3.8774,0;7.9411,-.805,0;7.4396,.0601,0;6.4638,-3.3747,0;5.9647,-3.8756,0;7.076,-1.3066,0;6.5745,-.4414,0;6.462,-2.3747,0;5.462,-2.3765,0;4.5923,1.0703,0;

Duplicates CHEMBL109206_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109206_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109206_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109206_p7.sdf

Formula	C₂₉H₄₁N₃O₅
MW	511.66
InChIKey	PTWHEHNWQHTLPY-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	15
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	2.02
logP	4.4361
PSA	85.44
MR	148.65
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.81413
PM7_Total_Energy_ev	-6149.06235
PM7_Electronic_Energy_ev	-63592.42385
PM7_Dipole_Debye	12.58638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.244
PM7_LUMO_Energy_ev	-0.394
PM7_COSMO_Area_square_ang	532.11
PM7_COSMO_Volue_cubic_ang	649.79
PM7_Electron_Affinity_ev	0.394
PM7_Ionization_Energy_ev	8.244
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-4.319
PM7_Electronigativity_ev	4.319
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	2.3762752866242036
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-methylpyrrol-2-yl)ethyl]pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc(n(c1)C)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]1CCc1cccn1C)C(=O)O)c1ccc2c(c1)OCO2)CCCC
InChI	1/C29H41N3O5/c1-4-6-15-31(16-7-5-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-8-14-30(22)3/h8-10,13-14,17,23-24,28H,4-7,11-12,15-16,18-20H2,1-3H3,(H,34,35)/f/h32H
InChI_3D	1S/C29H41N3O5/c1-4-6-15-31(16-7-5-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-8-14-30(22)3/h8-10,13-14,17,23-24,28H,4-7,11-12,15-16,18-20H2,1-3H3,(H,34,35)/p+1/t23-,24+,28-/m1/s1
AuxInfo	1/1/N:18,19,20,24,25,26,27,1,4,2,21,23,3,6,28,29,5,13,22,14,7,10,15,17,8,9,12,16,11,30,32,31,34,33,37,35,36/E:(1,2)(4,5)(6,7)(15,16)(34,35)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;s5d8;d4;;;;;s7s13;s11s15;s16;;;;s10;s12;s17s21;s18;s19;s24;s25;s26;s27;s6s10s20;s13s17s22;s12s28s29;d11;d12;s8s14;s9s14;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;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;s29;s29;s31;/rC:;8.5248,3.2432,0;9.1205,4.0535,0;1.0015,0,0;7.1199,4.2634,0;-.3065,.9518,0;7.5245,3.3482,0;8.706,4.9697,0;7.7044,5.0748,0;1.3133,.9518,0;4.7243,4.0218,0;5.0932,-.8772,0;6.0848,1.0214,0;8.3668,6.5636,0;6.4942,1.9336,0;5.7501,2.604,0;4.8814,2.1056,0;9.4206,.6308,0;3.9638,-3.3792,0;.4993,2.5426,0;2.2648,1.2595,0;5.0914,.1228,0;3.2163,1.5672,0;8.5555,.1292,0;4.9638,-3.3774,0;7.6904,-.3724,0;5.9638,-3.3756,0;6.8252,-.874,0;5.962,-2.3756,0;.5008,1.5426,0;5.0895,1.1228,0;5.9601,-1.3756,0;5.1328,4.9345,0;4.2281,-1.3788,0;9.1152,5.8899,0;7.4947,6.0599,0;3.7296,3.9192,0;-.2944,-.4041,0;8.7269,2.7859,0;9.6178,4.0013,0;1.2949,-.4049,0;6.6226,4.3153,0;-.7821,1.1061,0;6.5601,.8664,0;5.9813,.5322,0;8.7383,6.8982,0;8.0729,6.9681,0;6.9267,1.6827,0;6.1221,2.9382,0;4.679,2.5628,0;9.1698,1.0633,0;9.6714,.1982,0;9.8531,.8815,0;3.9647,-3.8792,0;3.9629,-2.8792,0;3.4638,-3.3802,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;2.1109,1.7352,0;2.4186,.7837,0;4.5914,.1219,0;5.5914,.1237,0;3.3701,1.0914,0;3.0624,2.0429,0;8.8063,-.3034,0;8.3047,.5617,0;4.9629,-2.8774,0;4.9647,-3.8774,0;7.9411,-.805,0;7.4396,.0601,0;6.4638,-3.3747,0;5.9647,-3.8756,0;7.076,-1.3066,0;6.5745,-.4414,0;6.462,-2.3747,0;5.462,-2.3765,0;4.5923,1.0703,0;
Duplicates	CHEMBL109206_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109206_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109206_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109206_p7.sdf