CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109965 (10746)

Formula C₂₃H₂₆BrNO₃

MW 444.37

InChIKey UBNAXKVAGIAFDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 5.2331

PSA 38.77

MR 117.818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.74851

PM7_Total_Energy_ev -4470.07993

PM7_Electronic_Energy_ev -40171.44318

PM7_Dipole_Debye 4.3228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 388.16

PM7_COSMO_Volue_cubic_ang 499.91

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -4.485

PM7_Electronigativity_ev 4.485

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 2.417114275414564

OPENEYE_Name (4~{S})-1-[(4-bromophenyl)methyl]-4-[3-(cyclopentoxy)-4-methoxy-phenyl]pyrrolidin-2-one

SMILES c1cc(c(cc1C2CC(=O)N(C2)Cc3ccc(cc3)Br)OC4CCCC4)OC

Canonical_SMILES COc1ccc(cc1OC1CCCC1)[C@@H]1CC(=O)N(C1)Cc1ccc(cc1)Br

InChI 1/C23H26BrNO3/c1-27-21-11-8-17(12-22(21)28-20-4-2-3-5-20)18-13-23(26)25(15-18)14-16-6-9-19(24)10-7-16/h6-12,18,20H,2-5,13-15H2,1H3

InChI_3D 1S/C23H26BrNO3/c1-27-21-11-8-17(12-22(21)28-20-4-2-3-5-20)18-13-23(26)25(15-18)14-16-6-9-19(24)10-7-16/h6-12,18,20H,2-5,13-15H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:22,15,16,17,18,2,3,1,5,6,4,7,14,23,19,9,8,20,12,21,10,11,13,28,24,25,27,26/E:(2,3)(4,5)(6,7)(9,10)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;;s13;;s15;s15;s16;;s8s14s19;s17s18;;s9;s13s19s23;d13;s11s21;s10s22;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;/rC:3.3841,.3745,0;-.3705,4.0388,0;1.3645,4.0414,0;4.3628,.1693,0;-.3721,5.044,0;1.3629,5.0466,0;3.0231,-1.3227,0;2.7127,-.3666,0;.4977,3.5426,0;4.6733,-.7868,0;4.005,-1.5376,0;.4947,5.553,0;-.3065,.9518,0;;6.5249,-4.3914,0;7.3363,-3.8042,0;5.7145,-3.8032,0;7.0258,-2.8489,0;1.3133,.9518,0;1.0015,0,0;6.0256,-2.8528,0;6.3191,-.2469,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;4.3139,-2.4887,0;5.652,-.9919,0;.4931,6.553,0;3.2297,.8501,0;-.8028,3.7875,0;1.7975,3.7915,0;4.6969,.5413,0;-.8062,5.292,0;1.7963,5.296,0;2.6874,-1.6932,0;.0518,-.4973,0;-.4893,-.1031,0;6.8591,-4.7634,0;6.1903,-4.7629,0;7.7932,-3.601,0;7.5858,-4.2375,0;5.4643,-4.2361,0;5.258,-3.5993,0;6.9723,-2.3518,0;7.5148,-2.7443,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;6.0769,-2.3554,0;5.9466,.0866,0;6.6916,-.5805,0;6.6526,.1256,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates CHEMBL109965;CHEMBL326068

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109965.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109965.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109965.sdf

Formula	C₂₃H₂₆BrNO₃
MW	444.37
InChIKey	UBNAXKVAGIAFDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	5.2331
PSA	38.77
MR	117.818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.74851
PM7_Total_Energy_ev	-4470.07993
PM7_Electronic_Energy_ev	-40171.44318
PM7_Dipole_Debye	4.3228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	388.16
PM7_COSMO_Volue_cubic_ang	499.91
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-4.485
PM7_Electronigativity_ev	4.485
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	2.417114275414564
OPENEYE_Name	(4~{S})-1-[(4-bromophenyl)methyl]-4-[3-(cyclopentoxy)-4-methoxy-phenyl]pyrrolidin-2-one
SMILES	c1cc(c(cc1C2CC(=O)N(C2)Cc3ccc(cc3)Br)OC4CCCC4)OC
Canonical_SMILES	COc1ccc(cc1OC1CCCC1)[C@@H]1CC(=O)N(C1)Cc1ccc(cc1)Br
InChI	1/C23H26BrNO3/c1-27-21-11-8-17(12-22(21)28-20-4-2-3-5-20)18-13-23(26)25(15-18)14-16-6-9-19(24)10-7-16/h6-12,18,20H,2-5,13-15H2,1H3
InChI_3D	1S/C23H26BrNO3/c1-27-21-11-8-17(12-22(21)28-20-4-2-3-5-20)18-13-23(26)25(15-18)14-16-6-9-19(24)10-7-16/h6-12,18,20H,2-5,13-15H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:22,15,16,17,18,2,3,1,5,6,4,7,14,23,19,9,8,20,12,21,10,11,13,28,24,25,27,26/E:(2,3)(4,5)(6,7)(9,10)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;;s13;;s15;s15;s16;;s8s14s19;s17s18;;s9;s13s19s23;d13;s11s21;s10s22;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;/rC:3.3841,.3745,0;-.3705,4.0388,0;1.3645,4.0414,0;4.3628,.1693,0;-.3721,5.044,0;1.3629,5.0466,0;3.0231,-1.3227,0;2.7127,-.3666,0;.4977,3.5426,0;4.6733,-.7868,0;4.005,-1.5376,0;.4947,5.553,0;-.3065,.9518,0;;6.5249,-4.3914,0;7.3363,-3.8042,0;5.7145,-3.8032,0;7.0258,-2.8489,0;1.3133,.9518,0;1.0015,0,0;6.0256,-2.8528,0;6.3191,-.2469,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;4.3139,-2.4887,0;5.652,-.9919,0;.4931,6.553,0;3.2297,.8501,0;-.8028,3.7875,0;1.7975,3.7915,0;4.6969,.5413,0;-.8062,5.292,0;1.7963,5.296,0;2.6874,-1.6932,0;.0518,-.4973,0;-.4893,-.1031,0;6.8591,-4.7634,0;6.1903,-4.7629,0;7.7932,-3.601,0;7.5858,-4.2375,0;5.4643,-4.2361,0;5.258,-3.5993,0;6.9723,-2.3518,0;7.5148,-2.7443,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;6.0769,-2.3554,0;5.9466,.0866,0;6.6916,-.5805,0;6.6526,.1256,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	CHEMBL109965;CHEMBL326068
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109965.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109965.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109965.sdf