CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185210 (2526974)

Formula C₂₃H₁₈BrClN₄O₆

MW 561.78

InChIKey GOWVUMPTRDIDLD-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.74

logP 4.70218

PSA 147.04

MR 129.427

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.71546

PM7_Total_Energy_ev -6070.55961

PM7_Electronic_Energy_ev -46262.86117

PM7_Dipole_Debye 8.42107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 512.78

PM7_COSMO_Volue_cubic_ang 568.68

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 3.5028154603512505

OPENEYE_Name 5-[5-[(~{E})-[[2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridyl]oxy]acetyl]hydrazono]methyl]-2-furyl]-2-chloro-benzoic acid

SMILES C(#N)c1c(c(c(nc1OCC(=O)NN=Cc2ccc(o2)c3ccc(c(c3)C(=O)O)Cl)C)Br)COC

Canonical_SMILES COCc1c(C#N)c(OCC(=O)N/N=C/c2ccc(o2)c2ccc(c(c2)C(=O)O)Cl)nc(c1Br)C

InChI 1/C23H18BrClN4O6/c1-12-21(24)17(10-33-2)16(8-26)22(28-12)34-11-20(30)29-27-9-14-4-6-19(35-14)13-3-5-18(25)15(7-13)23(31)32/h3-7,9H,10-11H2,1-2H3,(H,29,30)(H,31,32)/f/h29,31H

InChI_3D 1S/C23H18BrClN4O6/c1-12-21(24)17(10-33-2)16(8-26)22(28-12)34-11-20(30)29-27-9-14-4-6-19(35-14)13-3-5-18(25)15(7-13)23(31)32/h3-7,9H,10-11H2,1-2H3,(H,29,30)(H,31,32)/b27-9+

AuxInfo 1/1/N:20,21,2,5,3,4,6,1,17,22,23,15,8,14,9,7,10,11,13,19,12,16,18,35,34,24,26,25,27,29,28,31,33,32,30/E:(31,32)/F:20,21,2,5,3,4,6,1,17,22,23,15,8,14,9,7,10,11,13,19,12,16,18,35,34,24,26,25,27,29,31,28,33,32,30/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClBrHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;;s1;s2d6;s6;d7;s3d9;s10;d4s8;d5;d12;s7;s14;s9;;s15;;s10;s19;t1;s15d16;w17;s19s26;d18;d19;s13s14;s18;s16s23;s21s22;s11;s12;s2;s3;s4;s5;s6;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s31;/rC:-1.7328,-.0038,0;-.701,10.2662,0;-1.2927,11.0787,0;.4793,8.5491,0;.7902,7.5971,0;-2.1035,9.2448,0;-.8675,.4975,0;-1.1093,9.3533,0;-2.6952,10.0573,0;;-2.2929,10.9784,0;.8675,.4975,0;-.5206,8.545,0;-.0177,7.0052,0;.8675,1.5027,0;-.8675,1.5027,0;-.0148,6.0052,0;-3.6893,9.9487,0;-1.7409,4.0001,0;2.3856,2.3732,0;0,-3,0;0,-1,0;-1.7379,3.0001,0;-2.5981,-.505,0;0,2.0104,0;-.8793,5.5027,0;-.8764,4.5027,0;-4.0923,9.0335,0;-2.6084,4.4976,0;-.8316,7.5941,0;-4.2804,10.7553,0;-1.735,2.0001,0;0,-2,0;-2.8816,11.7868,0;1.7328,-.0038,0;-.2037,10.3183,0;-1.0886,11.5351,0;.772,8.9545,0;1.2662,7.4439,0;-2.3057,8.7875,0;.419,5.7565,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;.5,-3,0;-.5,-3,0;0,-3.5,0;.5,-1,0;-.5,-1,0;-2.2379,2.9987,0;-1.2379,3.0016,0;-.4426,4.254,0;-4.7774,10.701,0;

Duplicates CHEMBL5185210

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185210.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185210.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185210.sdf

Formula	C₂₃H₁₈BrClN₄O₆
MW	561.78
InChIKey	GOWVUMPTRDIDLD-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.74
logP	4.70218
PSA	147.04
MR	129.427
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.71546
PM7_Total_Energy_ev	-6070.55961
PM7_Electronic_Energy_ev	-46262.86117
PM7_Dipole_Debye	8.42107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	512.78
PM7_COSMO_Volue_cubic_ang	568.68
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	3.5028154603512505
OPENEYE_Name	5-[5-[(~{E})-[[2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridyl]oxy]acetyl]hydrazono]methyl]-2-furyl]-2-chloro-benzoic acid
SMILES	C(#N)c1c(c(c(nc1OCC(=O)NN=Cc2ccc(o2)c3ccc(c(c3)C(=O)O)Cl)C)Br)COC
Canonical_SMILES	COCc1c(C#N)c(OCC(=O)N/N=C/c2ccc(o2)c2ccc(c(c2)C(=O)O)Cl)nc(c1Br)C
InChI	1/C23H18BrClN4O6/c1-12-21(24)17(10-33-2)16(8-26)22(28-12)34-11-20(30)29-27-9-14-4-6-19(35-14)13-3-5-18(25)15(7-13)23(31)32/h3-7,9H,10-11H2,1-2H3,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D	1S/C23H18BrClN4O6/c1-12-21(24)17(10-33-2)16(8-26)22(28-12)34-11-20(30)29-27-9-14-4-6-19(35-14)13-3-5-18(25)15(7-13)23(31)32/h3-7,9H,10-11H2,1-2H3,(H,29,30)(H,31,32)/b27-9+
AuxInfo	1/1/N:20,21,2,5,3,4,6,1,17,22,23,15,8,14,9,7,10,11,13,19,12,16,18,35,34,24,26,25,27,29,28,31,33,32,30/E:(31,32)/F:20,21,2,5,3,4,6,1,17,22,23,15,8,14,9,7,10,11,13,19,12,16,18,35,34,24,26,25,27,29,31,28,33,32,30/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOClBrHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;;s1;s2d6;s6;d7;s3d9;s10;d4s8;d5;d12;s7;s14;s9;;s15;;s10;s19;t1;s15d16;w17;s19s26;d18;d19;s13s14;s18;s16s23;s21s22;s11;s12;s2;s3;s4;s5;s6;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s31;/rC:-1.7328,-.0038,0;-.701,10.2662,0;-1.2927,11.0787,0;.4793,8.5491,0;.7902,7.5971,0;-2.1035,9.2448,0;-.8675,.4975,0;-1.1093,9.3533,0;-2.6952,10.0573,0;;-2.2929,10.9784,0;.8675,.4975,0;-.5206,8.545,0;-.0177,7.0052,0;.8675,1.5027,0;-.8675,1.5027,0;-.0148,6.0052,0;-3.6893,9.9487,0;-1.7409,4.0001,0;2.3856,2.3732,0;0,-3,0;0,-1,0;-1.7379,3.0001,0;-2.5981,-.505,0;0,2.0104,0;-.8793,5.5027,0;-.8764,4.5027,0;-4.0923,9.0335,0;-2.6084,4.4976,0;-.8316,7.5941,0;-4.2804,10.7553,0;-1.735,2.0001,0;0,-2,0;-2.8816,11.7868,0;1.7328,-.0038,0;-.2037,10.3183,0;-1.0886,11.5351,0;.772,8.9545,0;1.2662,7.4439,0;-2.3057,8.7875,0;.419,5.7565,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;.5,-3,0;-.5,-3,0;0,-3.5,0;.5,-1,0;-.5,-1,0;-2.2379,2.9987,0;-1.2379,3.0016,0;-.4426,4.254,0;-4.7774,10.701,0;
Duplicates	CHEMBL5185210
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185210.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185210.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185210.sdf