CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111329 (12328)

Formula C₂₀H₂₂BrNO₃

MW 404.3

InChIKey GWSVOWWCECWFJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.4138

PSA 49.77

MR 104.271

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.45569

PM7_Total_Energy_ev -4047.30394

PM7_Electronic_Energy_ev -30699.55593

PM7_Dipole_Debye 4.11814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.491

PM7_LUMO_Energy_ev -0.46

PM7_COSMO_Area_square_ang 384.82

PM7_COSMO_Volue_cubic_ang 435.28

PM7_Electron_Affinity_ev 0.46

PM7_Ionization_Energy_ev 9.491

PM7_Energy_Gap_ev 9.031

PM7_Global_Hardness_ev 4.5155

PM7_Global_Softness_ev 0.22145941756173182

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -1.128875

PM7_Electrophilicity_ev 2.741180406378031

OPENEYE_Name 2-benzyloxy-1-[4-(4-bromophenyl)-4-hydroxy-1-piperidyl]ethanone

SMILES c1ccc(cc1)COCC(=O)N2CCC(CC2)(c3ccc(cc3)Br)O

Canonical_SMILES Brc1ccc(cc1)C1(O)CCN(CC1)C(=O)COCc1ccccc1

InChI 1/C20H22BrNO3/c21-18-8-6-17(7-9-18)20(24)10-12-22(13-11-20)19(23)15-25-14-16-4-2-1-3-5-16/h1-9,24H,10-15H2

InChI_3D 1S/C20H22BrNO3/c21-18-8-6-17(7-9-18)20(24)10-12-22(13-11-20)19(23)15-25-14-16-4-2-1-3-5-16/h1-9,24H,10-15H2

AuxInfo 1/0/N:1,2,3,6,7,4,5,8,9,14,15,16,17,19,20,11,10,12,13,18,25,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:47nCCCCCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;;s14;s15;s10s14s15;s11;s13;s13s16s17;d13;s18;s19s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s23;/rC:5.2052,6.0156,0;5.2081,5.0156,0;4.3406,6.5181,0;2.1081,-1.1661,0;.7779,-2.2801,0;4.3375,4.513,0;3.47,6.0155,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;3.4641,5.0104,0;2.4144,-2.883,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.5981,4.5104,0;.866,3.5104,0;0,2.0104,0;-.866,3.5104,0;-1.1236,-1.3417,0;1.7321,4.0104,0;3.0564,-3.6496,0;5.6382,6.2656,0;5.6414,4.7662,0;4.3413,7.0181,0;2.2789,-.6962,0;.2853,-2.3657,0;4.339,4.013,0;3.0378,6.2668,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;-1.6161,-1.2553,0;

Duplicates CHEMBL111329

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111329.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111329.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111329.sdf

Formula	C₂₀H₂₂BrNO₃
MW	404.3
InChIKey	GWSVOWWCECWFJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.4138
PSA	49.77
MR	104.271
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.45569
PM7_Total_Energy_ev	-4047.30394
PM7_Electronic_Energy_ev	-30699.55593
PM7_Dipole_Debye	4.11814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.491
PM7_LUMO_Energy_ev	-0.46
PM7_COSMO_Area_square_ang	384.82
PM7_COSMO_Volue_cubic_ang	435.28
PM7_Electron_Affinity_ev	0.46
PM7_Ionization_Energy_ev	9.491
PM7_Energy_Gap_ev	9.031
PM7_Global_Hardness_ev	4.5155
PM7_Global_Softness_ev	0.22145941756173182
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-1.128875
PM7_Electrophilicity_ev	2.741180406378031
OPENEYE_Name	2-benzyloxy-1-[4-(4-bromophenyl)-4-hydroxy-1-piperidyl]ethanone
SMILES	c1ccc(cc1)COCC(=O)N2CCC(CC2)(c3ccc(cc3)Br)O
Canonical_SMILES	Brc1ccc(cc1)C1(O)CCN(CC1)C(=O)COCc1ccccc1
InChI	1/C20H22BrNO3/c21-18-8-6-17(7-9-18)20(24)10-12-22(13-11-20)19(23)15-25-14-16-4-2-1-3-5-16/h1-9,24H,10-15H2
InChI_3D	1S/C20H22BrNO3/c21-18-8-6-17(7-9-18)20(24)10-12-22(13-11-20)19(23)15-25-14-16-4-2-1-3-5-16/h1-9,24H,10-15H2
AuxInfo	1/0/N:1,2,3,6,7,4,5,8,9,14,15,16,17,19,20,11,10,12,13,18,25,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:47nCCCCCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;;s14;s15;s10s14s15;s11;s13;s13s16s17;d13;s18;s19s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s23;/rC:5.2052,6.0156,0;5.2081,5.0156,0;4.3406,6.5181,0;2.1081,-1.1661,0;.7779,-2.2801,0;4.3375,4.513,0;3.47,6.0155,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;3.4641,5.0104,0;2.4144,-2.883,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.5981,4.5104,0;.866,3.5104,0;0,2.0104,0;-.866,3.5104,0;-1.1236,-1.3417,0;1.7321,4.0104,0;3.0564,-3.6496,0;5.6382,6.2656,0;5.6414,4.7662,0;4.3413,7.0181,0;2.2789,-.6962,0;.2853,-2.3657,0;4.339,4.013,0;3.0378,6.2668,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL111329
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111329.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111329.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111329.sdf