CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198167_t0 (2541080)

Formula C₁₄H₁₁ClN₄O₂

MW 302.72

InChIKey DYKHACGUKFLZOC-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 2.9418

PSA 83.92

MR 77.1797

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.67341

PM7_Total_Energy_ev -3468.00903

PM7_Electronic_Energy_ev -23692.94061

PM7_Dipole_Debye 8.54948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 291.53

PM7_COSMO_Volue_cubic_ang 331.22

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 3.0789910937686167

OPENEYE_Name 4-(2-chlorophenoxy)-3-(1~{H}-tetrazol-5-ylmethyl)phenol

SMILES c1ccc(c(c1)Oc2ccc(cc2Cc3nnn[nH]3)O)Cl

Canonical_SMILES Oc1ccc(c(c1)Cc1nnn[nH]1)Oc1ccccc1Cl

InChI 1/C14H11ClN4O2/c15-11-3-1-2-4-13(11)21-12-6-5-10(20)7-9(12)8-14-16-18-19-17-14/h1-7,20H,8H2,(H,16,17,18,19)/f/h16H

InChI_3D 1S/C14H11ClN4O2/c15-11-3-1-2-4-13(11)21-12-6-5-10(20)7-9(12)8-14-16-18-19-17-14/h1-7,20H,8H2,(H,16,17,18,19)

AuxInfo 1/1/N:2,1,6,3,4,5,7,14,8,9,12,10,11,13,21,15,18,16,17,19,20/E:(16,17)(18,19)/F:2,1,6,3,4,5,7,14,8,9,12,10,11,13,21,18,15,17,16,19,20/rA:32nCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;s4d7;s5d8;d3;d6s11;;s8s13;d13;s15;d16;s13s17;s9;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s18;s19;/rC:-2.1928,5.0357,0;-1.4559,5.7117,0;-1.9815,4.0583,0;-3.8124,1.2275,0;-3.0677,1.9026,0;-.4979,5.4072,0;-2.6471,-.0579,0;-1.9024,.6172,0;-3.5983,.2506,0;-2.1089,1.6009,0;-1.0236,3.7537,0;-.2769,4.4266,0;;-.9512,.3086,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-4.3392,-.421,0;-.8124,2.7763,0;.6761,4.1236,0;-2.6693,5.1872,0;-1.5636,6.2,0;-2.3515,3.7219,0;-4.2887,1.3797,0;-3.1747,2.391,0;-.1295,5.7452,0;-2.5422,-.5468,0;-.7969,.7842,0;-1.1055,-.167,0;.8065,1.0909,0;-4.2336,-.9097,0;

Duplicates CHEMBL5198167_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198167_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198167_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198167_t0.sdf

Formula	C₁₄H₁₁ClN₄O₂
MW	302.72
InChIKey	DYKHACGUKFLZOC-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	2.9418
PSA	83.92
MR	77.1797
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.67341
PM7_Total_Energy_ev	-3468.00903
PM7_Electronic_Energy_ev	-23692.94061
PM7_Dipole_Debye	8.54948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	291.53
PM7_COSMO_Volue_cubic_ang	331.22
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	3.0789910937686167
OPENEYE_Name	4-(2-chlorophenoxy)-3-(1~{H}-tetrazol-5-ylmethyl)phenol
SMILES	c1ccc(c(c1)Oc2ccc(cc2Cc3nnn[nH]3)O)Cl
Canonical_SMILES	Oc1ccc(c(c1)Cc1nnn[nH]1)Oc1ccccc1Cl
InChI	1/C14H11ClN4O2/c15-11-3-1-2-4-13(11)21-12-6-5-10(20)7-9(12)8-14-16-18-19-17-14/h1-7,20H,8H2,(H,16,17,18,19)/f/h16H
InChI_3D	1S/C14H11ClN4O2/c15-11-3-1-2-4-13(11)21-12-6-5-10(20)7-9(12)8-14-16-18-19-17-14/h1-7,20H,8H2,(H,16,17,18,19)
AuxInfo	1/1/N:2,1,6,3,4,5,7,14,8,9,12,10,11,13,21,15,18,16,17,19,20/E:(16,17)(18,19)/F:2,1,6,3,4,5,7,14,8,9,12,10,11,13,21,18,15,17,16,19,20/rA:32nCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;s4d7;s5d8;d3;d6s11;;s8s13;d13;s15;d16;s13s17;s9;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s18;s19;/rC:-2.1928,5.0357,0;-1.4559,5.7117,0;-1.9815,4.0583,0;-3.8124,1.2275,0;-3.0677,1.9026,0;-.4979,5.4072,0;-2.6471,-.0579,0;-1.9024,.6172,0;-3.5983,.2506,0;-2.1089,1.6009,0;-1.0236,3.7537,0;-.2769,4.4266,0;;-.9512,.3086,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-4.3392,-.421,0;-.8124,2.7763,0;.6761,4.1236,0;-2.6693,5.1872,0;-1.5636,6.2,0;-2.3515,3.7219,0;-4.2887,1.3797,0;-3.1747,2.391,0;-.1295,5.7452,0;-2.5422,-.5468,0;-.7969,.7842,0;-1.1055,-.167,0;.8065,1.0909,0;-4.2336,-.9097,0;
Duplicates	CHEMBL5198167_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198167_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198167_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198167_t0.sdf