CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190371 (2532581)

Formula C₁₅H₁₂ClN₃O₃

MW 317.73

InChIKey QVRVHZSFYTXTOU-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.8401

PSA 91

MR 82.2104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.03888

PM7_Total_Energy_ev -3714.46502

PM7_Electronic_Energy_ev -25735.72663

PM7_Dipole_Debye 5.96651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 307.1

PM7_COSMO_Volue_cubic_ang 347.87

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 2.846511054223877

OPENEYE_Name 3-[[2-(2-chlorophenoxy)-5-hydroxy-phenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

SMILES c1ccc(c(c1)Oc2ccc(cc2Cc3n[nH]c(=O)[nH]3)O)Cl

Canonical_SMILES Oc1ccc(c(c1)Cc1n[nH]c(=O)[nH]1)Oc1ccccc1Cl

InChI 1/C15H12ClN3O3/c16-11-3-1-2-4-13(11)22-12-6-5-10(20)7-9(12)8-14-17-15(21)19-18-14/h1-7,20H,8H2,(H2,17,18,19,21)/f/h17,19H

InChI_3D 1S/C15H12ClN3O3/c16-11-3-1-2-4-13(11)22-12-6-5-10(20)7-9(12)8-14-17-15(21)19-18-14/h1-7,20H,8H2,(H2,17,18,19,21)

AuxInfo 1/1/N:2,1,6,3,4,5,7,15,8,9,12,10,11,13,14,22,17,16,18,20,19,21/F:m/rA:34nCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;s4d7;s5d8;d3;d6s11;;;s8s13;d13;s13s14;s14s16;d14;s9;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s17;s18;s20;/rC:-1.1947,-5.3609,0;-2.1884,-5.473,0;-.7896,-4.4466,0;2.3575,-3.2378,0;1.358,-3.3446,0;-2.7831,-4.6626,0;2.1731,-1.5126,0;1.1736,-1.6195,0;2.76,-2.3224,0;.761,-2.536,0;-1.3843,-3.6362,0;-2.384,-3.7401,0;;-1.308,.9518,0;.5868,-.8097,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-2.2592,1.2604,0;3.7543,-2.2161,0;-.9791,-2.722,0;-2.9756,-2.9338,0;-.8989,-5.7641,0;-2.389,-5.931,0;-.2925,-4.3928,0;2.6527,-3.6414,0;1.1568,-3.8024,0;-3.2799,-4.7187,0;2.3764,-1.0558,0;.1819,-1.1031,0;.9917,-.5163,0;-1.2959,-.4041,0;-.5015,2.0426,0;3.9569,-1.759,0;

Duplicates CHEMBL5190371

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190371.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190371.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190371.sdf

Formula	C₁₅H₁₂ClN₃O₃
MW	317.73
InChIKey	QVRVHZSFYTXTOU-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.8401
PSA	91
MR	82.2104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.03888
PM7_Total_Energy_ev	-3714.46502
PM7_Electronic_Energy_ev	-25735.72663
PM7_Dipole_Debye	5.96651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	307.1
PM7_COSMO_Volue_cubic_ang	347.87
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	2.846511054223877
OPENEYE_Name	3-[[2-(2-chlorophenoxy)-5-hydroxy-phenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILES	c1ccc(c(c1)Oc2ccc(cc2Cc3n[nH]c(=O)[nH]3)O)Cl
Canonical_SMILES	Oc1ccc(c(c1)Cc1n[nH]c(=O)[nH]1)Oc1ccccc1Cl
InChI	1/C15H12ClN3O3/c16-11-3-1-2-4-13(11)22-12-6-5-10(20)7-9(12)8-14-17-15(21)19-18-14/h1-7,20H,8H2,(H2,17,18,19,21)/f/h17,19H
InChI_3D	1S/C15H12ClN3O3/c16-11-3-1-2-4-13(11)22-12-6-5-10(20)7-9(12)8-14-17-15(21)19-18-14/h1-7,20H,8H2,(H2,17,18,19,21)
AuxInfo	1/1/N:2,1,6,3,4,5,7,15,8,9,12,10,11,13,14,22,17,16,18,20,19,21/F:m/rA:34nCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;s4d7;s5d8;d3;d6s11;;;s8s13;d13;s13s14;s14s16;d14;s9;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s17;s18;s20;/rC:-1.1947,-5.3609,0;-2.1884,-5.473,0;-.7896,-4.4466,0;2.3575,-3.2378,0;1.358,-3.3446,0;-2.7831,-4.6626,0;2.1731,-1.5126,0;1.1736,-1.6195,0;2.76,-2.3224,0;.761,-2.536,0;-1.3843,-3.6362,0;-2.384,-3.7401,0;;-1.308,.9518,0;.5868,-.8097,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;-2.2592,1.2604,0;3.7543,-2.2161,0;-.9791,-2.722,0;-2.9756,-2.9338,0;-.8989,-5.7641,0;-2.389,-5.931,0;-.2925,-4.3928,0;2.6527,-3.6414,0;1.1568,-3.8024,0;-3.2799,-4.7187,0;2.3764,-1.0558,0;.1819,-1.1031,0;.9917,-.5163,0;-1.2959,-.4041,0;-.5015,2.0426,0;3.9569,-1.759,0;
Duplicates	CHEMBL5190371
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190371.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190371.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190371.sdf