CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112323_s0_p7 (13494)

Formula C₂₁H₂₆NO₃

MW 340.44

InChIKey PDIDCWZCNBTRIT-RZEMPZOUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.3032

PSA 39.97

MR 102.981

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.49103

PM7_Total_Energy_ev -3995.3925

PM7_Electronic_Energy_ev -30534.58645

PM7_Dipole_Debye 18.6935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.029

PM7_LUMO_Energy_ev -3.972

PM7_COSMO_Area_square_ang 391.63

PM7_COSMO_Volue_cubic_ang 434.5

PM7_Electron_Affinity_ev 3.972

PM7_Ionization_Energy_ev 11.029

PM7_Energy_Gap_ev 7.057

PM7_Global_Hardness_ev 3.5285

PM7_Global_Softness_ev 0.28340654669122856

PM7_Chemical_Potential_ev -7.5005

PM7_Electronigativity_ev 7.5005

PM7_Back_Donation_Energy_ev -0.882125

PM7_Electrophilicity_ev 7.971871935666714

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

SMILES c1ccc(cc1)Cc2ccc(cc2)OCC[NH+]3CCC(C3)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1CC[N@@H+](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/p+1/fC21H26NO3/h22H/q+1

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/p+1/t19-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:.1406,11.0058,0;.8135,10.266,0;-.8377,10.7986,0;.505,9.3094,0;-1.1463,9.8419,0;-.4175,6.4493,0;-2.0688,6.9818,0;-.7261,5.4926,0;-2.3773,6.0251,0;-.4765,9.0925,0;-1.0904,7.189,0;-1.7075,5.2757,0;1.9793,-.2095,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.6274,.3231,0;-.7835,8.1407,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;2.2868,-1.161,0;-2.0145,4.3239,0;2.6496,.5326,0;.2941,11.4817,0;1.3022,10.3718,0;-1.1726,11.1699,0;.8414,8.9395,0;-1.6354,9.7384,0;.0712,6.555,0;-2.4036,7.3532,0;-.3896,5.1227,0;-2.8665,5.9216,0;.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;-.3076,7.9873,0;-1.2593,8.2942,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;

Duplicates CHEMBL112323_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112323_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112323_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112323_s0_p7.sdf

Formula	C₂₁H₂₆NO₃
MW	340.44
InChIKey	PDIDCWZCNBTRIT-RZEMPZOUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.3032
PSA	39.97
MR	102.981
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.49103
PM7_Total_Energy_ev	-3995.3925
PM7_Electronic_Energy_ev	-30534.58645
PM7_Dipole_Debye	18.6935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.029
PM7_LUMO_Energy_ev	-3.972
PM7_COSMO_Area_square_ang	391.63
PM7_COSMO_Volue_cubic_ang	434.5
PM7_Electron_Affinity_ev	3.972
PM7_Ionization_Energy_ev	11.029
PM7_Energy_Gap_ev	7.057
PM7_Global_Hardness_ev	3.5285
PM7_Global_Softness_ev	0.28340654669122856
PM7_Chemical_Potential_ev	-7.5005
PM7_Electronigativity_ev	7.5005
PM7_Back_Donation_Energy_ev	-0.882125
PM7_Electrophilicity_ev	7.971871935666714
OPENEYE_Name	methyl (1~{S},3~{R})-1-[2-(4-benzylphenoxy)ethyl]pyrrolidin-1-ium-3-carboxylate
SMILES	c1ccc(cc1)Cc2ccc(cc2)OCC[NH+]3CCC(C3)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1CC[N@@H+](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/p+1/fC21H26NO3/h22H/q+1
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/p+1/t19-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:.1406,11.0058,0;.8135,10.266,0;-.8377,10.7986,0;.505,9.3094,0;-1.1463,9.8419,0;-.4175,6.4493,0;-2.0688,6.9818,0;-.7261,5.4926,0;-2.3773,6.0251,0;-.4765,9.0925,0;-1.0904,7.189,0;-1.7075,5.2757,0;1.9793,-.2095,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.6274,.3231,0;-.7835,8.1407,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;2.2868,-1.161,0;-2.0145,4.3239,0;2.6496,.5326,0;.2941,11.4817,0;1.3022,10.3718,0;-1.1726,11.1699,0;.8414,8.9395,0;-1.6354,9.7384,0;.0712,6.555,0;-2.4036,7.3532,0;-.3896,5.1227,0;-2.8665,5.9216,0;.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;-.3076,7.9873,0;-1.2593,8.2942,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;
Duplicates	CHEMBL112323_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112323_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112323_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112323_s0_p7.sdf