CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112173_t0 (13322)

Formula C₂₂H₁₉Br₂NO₅

MW 537.2

InChIKey MWEVZOPWKKOXCW-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.08

logP 5.8082

PSA 99.88

MR 120.811

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.82576

PM7_Total_Energy_ev -5065.935

PM7_Electronic_Energy_ev -42866.88094

PM7_Dipole_Debye 4.50337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 393.72

PM7_COSMO_Volue_cubic_ang 519.98

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 2.8127764782125664

OPENEYE_Name 4-[3,5-dibromo-4-[4-hydroxy-3-[(6-hydroxy-3-pyridyl)methyl]phenoxy]phenyl]butanoic acid

SMILES c1cc(ncc1Cc2cc(ccc2O)Oc3c(cc(cc3Br)CCCC(=O)O)Br)O

Canonical_SMILES OC(=O)CCCc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)Cc1ccc(nc1)O)O

InChI 1/C22H19Br2NO5/c23-17-9-13(2-1-3-21(28)29)10-18(24)22(17)30-16-5-6-19(26)15(11-16)8-14-4-7-20(27)25-12-14/h4-7,9-12,26H,1-3,8H2,(H,25,27)(H,28,29)/f/h27-28H

InChI_3D 1S/C22H19Br2NO5/c23-17-9-13(2-1-3-21(28)29)10-18(24)22(17)30-16-5-6-19(26)15(11-16)8-14-4-7-20(27)25-12-14/h4-7,9-12,26H,1-3,8H2,(H,25,27)(H,28,29)

AuxInfo 1/1/N:22,20,21,1,2,3,4,19,6,7,5,8,11,9,10,12,15,16,13,17,18,14,29,30,23,25,26,24,27,28/E:(9,10)(17,18)(23,24)(28,29)/F:22,20,21,1,2,3,4,19,6,7,5,8,11,9,10,12,15,16,13,17,18,14,29,30,23,25,26,27,24,28/E:(9,10)(17,18)(23,24)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNOOOOOBrBrHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s1d8;s5;d6s7;s2d5;s3d10;;s6d14;d7s14;s4;;s9s10;s11;s18;s20s21;s8d17;d18;s13;s17;s18;s12s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;/rC:;4.3376,-1.5024,0;3.4679,-2.0063,0;-.8675,.4975,0;3.4679,-.0011,0;4.9716,2.8737,0;6.7068,2.8813,0;.8675,1.5027,0;.8675,.4975,0;2.5981,-.505,0;5.834,3.3801,0;4.3332,-.5023,0;2.5937,-1.5101,0;5.846,1.3749,0;4.9732,1.8737,0;6.7172,1.8762,0;-.8675,1.5027,0;5.8104,7.38,0;1.7328,-.0038,0;5.8281,4.38,0;5.8163,6.38,0;5.8222,5.38,0;0,2.0104,0;6.6734,7.8851,0;1.7284,-2.0114,0;-1.735,2.0001,0;4.9414,7.8749,0;5.8475,.3749,0;4.1087,1.3711,0;7.5854,1.3801,0;0,-.5,0;4.7714,-1.7511,0;3.4701,-2.5063,0;-1.3001,.2469,0;3.4678,.4989,0;4.5375,3.1218,0;7.1379,3.1345,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;5.3281,4.3771,0;6.3281,4.383,0;6.3163,6.383,0;5.3163,6.3771,0;5.3222,5.3771,0;6.3222,5.383,0;1.7292,-2.5114,0;-2.1673,1.7489,0;4.9385,8.3749,0;

Duplicates CHEMBL112173_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112173_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112173_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112173_t0.sdf

Formula	C₂₂H₁₉Br₂NO₅
MW	537.2
InChIKey	MWEVZOPWKKOXCW-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.08
logP	5.8082
PSA	99.88
MR	120.811
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.82576
PM7_Total_Energy_ev	-5065.935
PM7_Electronic_Energy_ev	-42866.88094
PM7_Dipole_Debye	4.50337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	393.72
PM7_COSMO_Volue_cubic_ang	519.98
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	2.8127764782125664
OPENEYE_Name	4-[3,5-dibromo-4-[4-hydroxy-3-[(6-hydroxy-3-pyridyl)methyl]phenoxy]phenyl]butanoic acid
SMILES	c1cc(ncc1Cc2cc(ccc2O)Oc3c(cc(cc3Br)CCCC(=O)O)Br)O
Canonical_SMILES	OC(=O)CCCc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)Cc1ccc(nc1)O)O
InChI	1/C22H19Br2NO5/c23-17-9-13(2-1-3-21(28)29)10-18(24)22(17)30-16-5-6-19(26)15(11-16)8-14-4-7-20(27)25-12-14/h4-7,9-12,26H,1-3,8H2,(H,25,27)(H,28,29)/f/h27-28H
InChI_3D	1S/C22H19Br2NO5/c23-17-9-13(2-1-3-21(28)29)10-18(24)22(17)30-16-5-6-19(26)15(11-16)8-14-4-7-20(27)25-12-14/h4-7,9-12,26H,1-3,8H2,(H,25,27)(H,28,29)
AuxInfo	1/1/N:22,20,21,1,2,3,4,19,6,7,5,8,11,9,10,12,15,16,13,17,18,14,29,30,23,25,26,24,27,28/E:(9,10)(17,18)(23,24)(28,29)/F:22,20,21,1,2,3,4,19,6,7,5,8,11,9,10,12,15,16,13,17,18,14,29,30,23,25,26,27,24,28/E:(9,10)(17,18)(23,24)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNOOOOOBrBrHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s1d8;s5;d6s7;s2d5;s3d10;;s6d14;d7s14;s4;;s9s10;s11;s18;s20s21;s8d17;d18;s13;s17;s18;s12s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;/rC:;4.3376,-1.5024,0;3.4679,-2.0063,0;-.8675,.4975,0;3.4679,-.0011,0;4.9716,2.8737,0;6.7068,2.8813,0;.8675,1.5027,0;.8675,.4975,0;2.5981,-.505,0;5.834,3.3801,0;4.3332,-.5023,0;2.5937,-1.5101,0;5.846,1.3749,0;4.9732,1.8737,0;6.7172,1.8762,0;-.8675,1.5027,0;5.8104,7.38,0;1.7328,-.0038,0;5.8281,4.38,0;5.8163,6.38,0;5.8222,5.38,0;0,2.0104,0;6.6734,7.8851,0;1.7284,-2.0114,0;-1.735,2.0001,0;4.9414,7.8749,0;5.8475,.3749,0;4.1087,1.3711,0;7.5854,1.3801,0;0,-.5,0;4.7714,-1.7511,0;3.4701,-2.5063,0;-1.3001,.2469,0;3.4678,.4989,0;4.5375,3.1218,0;7.1379,3.1345,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;5.3281,4.3771,0;6.3281,4.383,0;6.3163,6.383,0;5.3163,6.3771,0;5.3222,5.3771,0;6.3222,5.383,0;1.7292,-2.5114,0;-2.1673,1.7489,0;4.9385,8.3749,0;
Duplicates	CHEMBL112173_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112173_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112173_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112173_t0.sdf