CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101381 (1459)

Formula C₂₈H₂₂BrCl₂NO₄

MW 587.3

InChIKey TZFMRKSUIBOKIY-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.33

logP 8.9819

PSA 72.56

MR 147.547

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.0804

PM7_Total_Energy_ev -5857.53036

PM7_Electronic_Energy_ev -51410.52019

PM7_Dipole_Debye 5.72689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 500.07

PM7_COSMO_Volue_cubic_ang 613.44

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 3.0085486650485436

OPENEYE_Name 3-[(~{E})-2-[4-[[3-(2-bromo-6-chloro-phenyl)-5-isopropyl-isoxazol-4-yl]methoxy]-2-chloro-phenyl]vinyl]benzoic acid

SMILES c1cc(cc(c1)C(=O)O)C=Cc2ccc(cc2Cl)OCc3c(noc3C(C)C)c4c(cccc4Br)Cl

Canonical_SMILES OC(=O)c1cccc(c1)/C=C/c1ccc(cc1Cl)OCc1c(onc1c1c(Cl)cccc1Br)C(C)C

InChI 1/C28H22BrCl2NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C28H22BrCl2NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+

AuxInfo 1/1/N:25,26,1,2,3,4,8,7,22,23,5,6,9,10,27,28,12,14,13,16,15,19,17,18,11,20,21,24,36,34,35,29,30,32,33,31/E:(1,2)(33,34)/F:25,26,1,2,3,4,8,7,22,23,5,6,9,10,27,28,12,14,13,16,15,19,17,18,11,20,21,24,36,34,35,29,32,30,33,31/E:(1,2)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;;;;s3d9;d4s9;s5;;s6d10;s7d11;s10d14;d8s11;s11s15;d15;s12;s14w22;s13;;;s15;s21s25s26;d20;d24;s21s29;s24;s16s27;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s32;/rC:-8.3227,-2.6191,0;3.2123,-3.0354,0;-7.3274,-2.7162,0;-8.7357,-1.7027,0;-3.757,-2.2166,0;-2.7621,-2.3181,0;3.6148,-2.1199,0;2.2128,-3.1422,0;-7.1539,-.9898,0;-2.5811,-.5924,0;2.0284,-1.417,0;-6.7409,-1.9062,0;-8.1534,-.8834,0;-4.166,-1.2983,0;;-2.1721,-1.5107,0;3.0279,-1.3102,0;-3.5801,-.4816,0;1.6158,-2.3336,0;1.0015,0,0;-.3065,.9518,0;-5.7461,-2.0077,0;-5.1608,-1.1969,0;-8.5643,.0283,0;-.9491,2.2116,0;-2.2089,1.5691,0;-.5888,-.8082,0;-1.2577,1.2604,0;1.3133,.9518,0;-7.9802,.84,0;.5008,1.5426,0;-9.5593,.1283,0;-1.1777,-1.6165,0;3.4344,-.3965,0;-3.9869,.4319,0;.6214,-2.4398,0;-8.6142,-3.0254,0;3.5075,-3.4389,0;-7.122,-3.1721,0;-9.2334,-1.6542,0;-4.0502,-2.6215,0;-2.5587,-2.7748,0;4.112,-2.0668,0;2.0116,-3.5999,0;-6.8607,-.5848,0;-2.286,-.1887,0;-5.5413,-2.4638,0;-5.3656,-.7407,0;-.4735,2.0573,0;-1.4247,2.3659,0;-.7947,2.6872,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-2.6845,1.7234,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.412,.7848,0;-9.7647,.5842,0;

Duplicates CHEMBL101381

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101381.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101381.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101381.sdf

Formula	C₂₈H₂₂BrCl₂NO₄
MW	587.3
InChIKey	TZFMRKSUIBOKIY-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.33
logP	8.9819
PSA	72.56
MR	147.547
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.0804
PM7_Total_Energy_ev	-5857.53036
PM7_Electronic_Energy_ev	-51410.52019
PM7_Dipole_Debye	5.72689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	500.07
PM7_COSMO_Volue_cubic_ang	613.44
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	3.0085486650485436
OPENEYE_Name	3-[(~{E})-2-[4-[[3-(2-bromo-6-chloro-phenyl)-5-isopropyl-isoxazol-4-yl]methoxy]-2-chloro-phenyl]vinyl]benzoic acid
SMILES	c1cc(cc(c1)C(=O)O)C=Cc2ccc(cc2Cl)OCc3c(noc3C(C)C)c4c(cccc4Br)Cl
Canonical_SMILES	OC(=O)c1cccc(c1)/C=C/c1ccc(cc1Cl)OCc1c(onc1c1c(Cl)cccc1Br)C(C)C
InChI	1/C28H22BrCl2NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C28H22BrCl2NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
AuxInfo	1/1/N:25,26,1,2,3,4,8,7,22,23,5,6,9,10,27,28,12,14,13,16,15,19,17,18,11,20,21,24,36,34,35,29,30,32,33,31/E:(1,2)(33,34)/F:25,26,1,2,3,4,8,7,22,23,5,6,9,10,27,28,12,14,13,16,15,19,17,18,11,20,21,24,36,34,35,29,32,30,33,31/E:(1,2)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;;;;s3d9;d4s9;s5;;s6d10;s7d11;s10d14;d8s11;s11s15;d15;s12;s14w22;s13;;;s15;s21s25s26;d20;d24;s21s29;s24;s16s27;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s32;/rC:-8.3227,-2.6191,0;3.2123,-3.0354,0;-7.3274,-2.7162,0;-8.7357,-1.7027,0;-3.757,-2.2166,0;-2.7621,-2.3181,0;3.6148,-2.1199,0;2.2128,-3.1422,0;-7.1539,-.9898,0;-2.5811,-.5924,0;2.0284,-1.417,0;-6.7409,-1.9062,0;-8.1534,-.8834,0;-4.166,-1.2983,0;;-2.1721,-1.5107,0;3.0279,-1.3102,0;-3.5801,-.4816,0;1.6158,-2.3336,0;1.0015,0,0;-.3065,.9518,0;-5.7461,-2.0077,0;-5.1608,-1.1969,0;-8.5643,.0283,0;-.9491,2.2116,0;-2.2089,1.5691,0;-.5888,-.8082,0;-1.2577,1.2604,0;1.3133,.9518,0;-7.9802,.84,0;.5008,1.5426,0;-9.5593,.1283,0;-1.1777,-1.6165,0;3.4344,-.3965,0;-3.9869,.4319,0;.6214,-2.4398,0;-8.6142,-3.0254,0;3.5075,-3.4389,0;-7.122,-3.1721,0;-9.2334,-1.6542,0;-4.0502,-2.6215,0;-2.5587,-2.7748,0;4.112,-2.0668,0;2.0116,-3.5999,0;-6.8607,-.5848,0;-2.286,-.1887,0;-5.5413,-2.4638,0;-5.3656,-.7407,0;-.4735,2.0573,0;-1.4247,2.3659,0;-.7947,2.6872,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-2.6845,1.7234,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.412,.7848,0;-9.7647,.5842,0;
Duplicates	CHEMBL101381
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101381.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101381.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101381.sdf