CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112173_t1 (13323)

Formula C₂₂H₁₈Br₂NO₅

MW 536.2

InChIKey MWEVZOPWKKOXCW-FYODJMIKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.8

logP 5.3959

PSA 99.62

MR 121.614

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.95119

PM7_Total_Energy_ev -5054.36936

PM7_Electronic_Energy_ev -40023.26946

PM7_Dipole_Debye 27.32137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.76

PM7_LUMO_Energy_ev 0.979

PM7_COSMO_Area_square_ang 436

PM7_COSMO_Volue_cubic_ang 510.76

PM7_Electron_Affinity_ev -0.979

PM7_Ionization_Energy_ev 4.76

PM7_Energy_Gap_ev 5.739

PM7_Global_Hardness_ev 2.8695

PM7_Global_Softness_ev 0.3484927687750479

PM7_Chemical_Potential_ev -1.8905

PM7_Electronigativity_ev 1.8905

PM7_Back_Donation_Energy_ev -0.717375

PM7_Electrophilicity_ev 0.6227548788987628

OPENEYE_Name 4-[3,5-dibromo-4-[4-hydroxy-3-[(6-oxo-1~{H}-pyridin-3-yl)methyl]phenoxy]phenyl]butanoate

SMILES c1cc(=O)[nH]cc1Cc2cc(ccc2O)Oc3c(cc(cc3Br)CCCC(=O)[O-])Br

Canonical_SMILES OC(=O)CCCc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)Cc1ccc(=O)[nH]c1)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)/p-1/fC22H18Br2NO5/h25H/q-1

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:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOOOO-OBrBrHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s1d8;s5;d6s7;s2d5;s3d10;;s6d14;d7s14;s4;;s9s10;s11;s18;s20s21;s8s17;d18;s13;d17;s18;s12s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/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;0,2.5104,0;1.7292,-2.5114,0;

Duplicates CHEMBL112173_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112173_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112173_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112173_t1.sdf

Formula	C₂₂H₁₈Br₂NO₅
MW	536.2
InChIKey	MWEVZOPWKKOXCW-FYODJMIKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.8
logP	5.3959
PSA	99.62
MR	121.614
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.95119
PM7_Total_Energy_ev	-5054.36936
PM7_Electronic_Energy_ev	-40023.26946
PM7_Dipole_Debye	27.32137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.76
PM7_LUMO_Energy_ev	0.979
PM7_COSMO_Area_square_ang	436
PM7_COSMO_Volue_cubic_ang	510.76
PM7_Electron_Affinity_ev	-0.979
PM7_Ionization_Energy_ev	4.76
PM7_Energy_Gap_ev	5.739
PM7_Global_Hardness_ev	2.8695
PM7_Global_Softness_ev	0.3484927687750479
PM7_Chemical_Potential_ev	-1.8905
PM7_Electronigativity_ev	1.8905
PM7_Back_Donation_Energy_ev	-0.717375
PM7_Electrophilicity_ev	0.6227548788987628
OPENEYE_Name	4-[3,5-dibromo-4-[4-hydroxy-3-[(6-oxo-1~{H}-pyridin-3-yl)methyl]phenoxy]phenyl]butanoate
SMILES	c1cc(=O)[nH]cc1Cc2cc(ccc2O)Oc3c(cc(cc3Br)CCCC(=O)[O-])Br
Canonical_SMILES	OC(=O)CCCc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)Cc1ccc(=O)[nH]c1)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)/p-1/fC22H18Br2NO5/h25H/q-1
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:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNOOOO-OBrBrHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;;s1d8;s5;d6s7;s2d5;s3d10;;s6d14;d7s14;s4;;s9s10;s11;s18;s20s21;s8s17;d18;s13;d17;s18;s12s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/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;0,2.5104,0;1.7292,-2.5114,0;
Duplicates	CHEMBL112173_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112173_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112173_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112173_t1.sdf