CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112323_s0_p0 (13493)

Formula C₂₁H₂₅NO₃

MW 339.43

InChIKey PDIDCWZCNBTRIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.089

PSA 38.77

MR 102.018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.66483

PM7_Total_Energy_ev -3988.28804

PM7_Electronic_Energy_ev -29696.34305

PM7_Dipole_Debye 1.14233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev 0.166

PM7_COSMO_Area_square_ang 393.33

PM7_COSMO_Volue_cubic_ang 431.77

PM7_Electron_Affinity_ev -0.166

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -4.337

PM7_Electronigativity_ev 4.337

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 2.088559737952476

OPENEYE_Name methyl (1~{S},3~{R})-1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate

SMILES c1ccc(cc1)Cc2ccc(cc2)OCCN3CCC(C3)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1CCN(C1)CCOc1ccc(cc1)Cc1ccccc1

InChI 1/C21H25NO3/c1-24-21(23)19-11-12-22(16-19)13-14-25-20-9-7-18(8-10-20)15-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3

InChI_3D 1S/C21H25NO3/c1-24-21(23)19-11-12-22(16-19)13-14-25-20-9-7-18(8-10-20)15-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3/t19-/m1/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,9,14,15,20,21,19,16,10,11,17,12,13,22,23,25,24/E:(3,4)(5,6)(7,8)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s13s14s16;;s10s11;;s20;s15s16s20;d13;s12s21;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:6.571,8.0623,0;6.5755,7.0623,0;5.7057,8.5635,0;5.7057,6.5583,0;4.8359,8.0596,0;3.1054,5.0518,0;2.2356,6.553,0;2.2357,4.5478,0;1.3659,6.0491,0;4.8315,7.0544,0;3.101,6.0518,0;1.3615,5.0439,0;1.9793,-.2095,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.6274,.3231,0;3.9663,6.5531,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;2.2868,-1.161,0;.4962,4.5426,0;2.6496,.5326,0;7.0037,8.3129,0;7.0092,6.8136,0;5.7056,9.0635,0;5.7079,6.0583,0;4.4033,8.3102,0;3.5392,4.8031,0;2.2356,7.053,0;2.2379,4.0478,0;.9332,6.2997,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;3.7322,.812,0;3.5227,-.1658,0;4.1164,.2184,0;4.2169,6.1205,0;3.7156,6.9857,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;

Duplicates CHEMBL112323_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112323_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112323_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112323_s0_p0.sdf

Formula	C₂₁H₂₅NO₃
MW	339.43
InChIKey	PDIDCWZCNBTRIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.089
PSA	38.77
MR	102.018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.66483
PM7_Total_Energy_ev	-3988.28804
PM7_Electronic_Energy_ev	-29696.34305
PM7_Dipole_Debye	1.14233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	0.166
PM7_COSMO_Area_square_ang	393.33
PM7_COSMO_Volue_cubic_ang	431.77
PM7_Electron_Affinity_ev	-0.166
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-4.337
PM7_Electronigativity_ev	4.337
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	2.088559737952476
OPENEYE_Name	methyl (1~{S},3~{R})-1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-3-carboxylate
SMILES	c1ccc(cc1)Cc2ccc(cc2)OCCN3CCC(C3)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1CCN(C1)CCOc1ccc(cc1)Cc1ccccc1
InChI	1/C21H25NO3/c1-24-21(23)19-11-12-22(16-19)13-14-25-20-9-7-18(8-10-20)15-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3
InChI_3D	1S/C21H25NO3/c1-24-21(23)19-11-12-22(16-19)13-14-25-20-9-7-18(8-10-20)15-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3/t19-/m1/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,9,14,15,20,21,19,16,10,11,17,12,13,22,23,25,24/E:(3,4)(5,6)(7,8)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s13s14s16;;s10s11;;s20;s15s16s20;d13;s12s21;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:6.571,8.0623,0;6.5755,7.0623,0;5.7057,8.5635,0;5.7057,6.5583,0;4.8359,8.0596,0;3.1054,5.0518,0;2.2356,6.553,0;2.2357,4.5478,0;1.3659,6.0491,0;4.8315,7.0544,0;3.101,6.0518,0;1.3615,5.0439,0;1.9793,-.2095,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.6274,.3231,0;3.9663,6.5531,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;2.2868,-1.161,0;.4962,4.5426,0;2.6496,.5326,0;7.0037,8.3129,0;7.0092,6.8136,0;5.7056,9.0635,0;5.7079,6.0583,0;4.4033,8.3102,0;3.5392,4.8031,0;2.2356,7.053,0;2.2379,4.0478,0;.9332,6.2997,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;3.7322,.812,0;3.5227,-.1658,0;4.1164,.2184,0;4.2169,6.1205,0;3.7156,6.9857,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;
Duplicates	CHEMBL112323_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112323_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112323_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112323_s0_p0.sdf