CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192487 (2534871)

Formula C₁₉H₁₀Cl₂N₂O₄

MW 401.21

InChIKey BRJNOKMYWPQSOG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 5.6871

PSA 85.45

MR 100.735

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.16795

PM7_Total_Energy_ev -4552.82416

PM7_Electronic_Energy_ev -31985.53879

PM7_Dipole_Debye 4.84015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -1.809

PM7_COSMO_Area_square_ang 376.51

PM7_COSMO_Volue_cubic_ang 416.39

PM7_Electron_Affinity_ev 1.809

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -5.4515

PM7_Electronigativity_ev 5.4515

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 4.079458098833219

OPENEYE_Name 3-[4-[(3,5-dichloro-2-pyridyl)oxy]phenyl]-2,1-benzoxazole-5-carboxylic acid

SMILES c1cc(ccc1c2c3cc(ccc3no2)C(=O)O)Oc4c(cc(cn4)Cl)Cl

Canonical_SMILES Clc1cnc(c(c1)Cl)Oc1ccc(cc1)c1onc2c1cc(cc2)C(=O)O

InChI 1/C19H10Cl2N2O4/c20-12-8-15(21)18(22-9-12)26-13-4-1-10(2-5-13)17-14-7-11(19(24)25)3-6-16(14)23-27-17/h1-9H,(H,24,25)/f/h24H

InChI_3D 1S/C19H10Cl2N2O4/c20-12-8-15(21)18(22-9-12)26-13-4-1-10(2-5-13)17-14-7-11(19(24)25)3-6-16(14)23-27-17/h1-9H,(H,24,25)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,9,11,12,15,14,10,16,13,17,18,19,26,27,20,21,22,24,25,23/E:(1,2)(4,5)(24,25)/F:1,2,3,5,6,4,7,8,9,11,12,15,14,10,16,13,17,18,19,26,27,20,21,24,22,25,23/E:(1,2)(4,5)/rA:37nCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHH/rB:;;d3;d1;s2;;;;s7;s1d2;s3d7;s4s10;s5d6;d8s9;s8;d10s11;d16;s12;d9s18;d13;d19;s17s21;s19;s14s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;/rC:3.9814,-1.4689,0;2.3313,-2.0048,0;0,1.0058,0;.868,1.5138,0;4.292,-2.4249,0;2.6418,-2.9609,0;.868,-.4978,0;6.1965,-5.4999,0;6.5624,-3.8038,0;1.736,-.0012,0;3.0027,-1.2637,0;;1.736,1.0058,0;3.6237,-3.1758,0;6.8701,-4.7608,0;5.2184,-5.2919,0;2.6938,-.3126,0;4.9107,-4.3349,0;-.8653,-.5013,0;5.5812,-3.586,0;2.6939,1.3169,0;-1.732,-.0025,0;3.2858,.5021,0;-.8639,-1.5013,0;3.9326,-4.1269,0;7.8473,-4.9731,0;4.5481,-6.0339,0;4.3155,-1.0969,0;1.8424,-1.9001,0;-.4337,1.2545,0;.868,2.0138,0;4.7813,-2.5275,0;2.3061,-3.3314,0;.8677,-.9978,0;6.3496,-5.9759,0;6.8992,-3.4343,0;-1.2965,-1.7519,0;

Duplicates CHEMBL5192487

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192487.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192487.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192487.sdf

Formula	C₁₉H₁₀Cl₂N₂O₄
MW	401.21
InChIKey	BRJNOKMYWPQSOG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	5.6871
PSA	85.45
MR	100.735
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.16795
PM7_Total_Energy_ev	-4552.82416
PM7_Electronic_Energy_ev	-31985.53879
PM7_Dipole_Debye	4.84015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-1.809
PM7_COSMO_Area_square_ang	376.51
PM7_COSMO_Volue_cubic_ang	416.39
PM7_Electron_Affinity_ev	1.809
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-5.4515
PM7_Electronigativity_ev	5.4515
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	4.079458098833219
OPENEYE_Name	3-[4-[(3,5-dichloro-2-pyridyl)oxy]phenyl]-2,1-benzoxazole-5-carboxylic acid
SMILES	c1cc(ccc1c2c3cc(ccc3no2)C(=O)O)Oc4c(cc(cn4)Cl)Cl
Canonical_SMILES	Clc1cnc(c(c1)Cl)Oc1ccc(cc1)c1onc2c1cc(cc2)C(=O)O
InChI	1/C19H10Cl2N2O4/c20-12-8-15(21)18(22-9-12)26-13-4-1-10(2-5-13)17-14-7-11(19(24)25)3-6-16(14)23-27-17/h1-9H,(H,24,25)/f/h24H
InChI_3D	1S/C19H10Cl2N2O4/c20-12-8-15(21)18(22-9-12)26-13-4-1-10(2-5-13)17-14-7-11(19(24)25)3-6-16(14)23-27-17/h1-9H,(H,24,25)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,9,11,12,15,14,10,16,13,17,18,19,26,27,20,21,22,24,25,23/E:(1,2)(4,5)(24,25)/F:1,2,3,5,6,4,7,8,9,11,12,15,14,10,16,13,17,18,19,26,27,20,21,24,22,25,23/E:(1,2)(4,5)/rA:37nCCCCCCCCCCCCCCCCCCCNNOOOOClClHHHHHHHHHH/rB:;;d3;d1;s2;;;;s7;s1d2;s3d7;s4s10;s5d6;d8s9;s8;d10s11;d16;s12;d9s18;d13;d19;s17s21;s19;s14s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;/rC:3.9814,-1.4689,0;2.3313,-2.0048,0;0,1.0058,0;.868,1.5138,0;4.292,-2.4249,0;2.6418,-2.9609,0;.868,-.4978,0;6.1965,-5.4999,0;6.5624,-3.8038,0;1.736,-.0012,0;3.0027,-1.2637,0;;1.736,1.0058,0;3.6237,-3.1758,0;6.8701,-4.7608,0;5.2184,-5.2919,0;2.6938,-.3126,0;4.9107,-4.3349,0;-.8653,-.5013,0;5.5812,-3.586,0;2.6939,1.3169,0;-1.732,-.0025,0;3.2858,.5021,0;-.8639,-1.5013,0;3.9326,-4.1269,0;7.8473,-4.9731,0;4.5481,-6.0339,0;4.3155,-1.0969,0;1.8424,-1.9001,0;-.4337,1.2545,0;.868,2.0138,0;4.7813,-2.5275,0;2.3061,-3.3314,0;.8677,-.9978,0;6.3496,-5.9759,0;6.8992,-3.4343,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL5192487
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192487.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192487.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192487.sdf