CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199059 (2542001)

Formula C₂₁H₁₂Cl₂F₃N₃O₂

MW 466.25

InChIKey SITSVVYTBCEENN-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.55

logP 6.3381

PSA 71.17

MR 111.299

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.81171

PM7_Total_Energy_ev -5819.88556

PM7_Electronic_Energy_ev -42983.26133

PM7_Dipole_Debye 6.98787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -1.266

PM7_COSMO_Area_square_ang 412.82

PM7_COSMO_Volue_cubic_ang 477.53

PM7_Electron_Affinity_ev 1.266

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -5.2605

PM7_Electronigativity_ev 5.2605

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 3.4638703529853547

OPENEYE_Name 2-[1-(2,4-dichlorophenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol

SMILES c1ccc(c(c1)c2nc(nn2c3ccc(cc3Cl)Cl)c4ccc(cc4O)C(F)(F)F)O

Canonical_SMILES Clc1ccc(c(c1)Cl)n1nc(nc1c1ccccc1O)c1ccc(cc1O)C(F)(F)F

InChI 1/C21H12Cl2F3N3O2/c22-12-6-8-16(15(23)10-12)29-20(14-3-1-2-4-17(14)30)27-19(28-29)13-7-5-11(9-18(13)31)21(24,25)26/h1-10,30-31H

InChI_3D 1S/C21H12Cl2F3N3O2/c22-12-6-8-16(15(23)10-12)29-20(14-3-1-2-4-17(14)30)27-19(28-29)13-7-5-11(9-18(13)31)21(24,25)26/h1-10,30-31H

AuxInfo 1/0/N:1,2,3,7,5,8,4,6,9,10,13,17,11,12,18,14,15,16,19,20,21,30,31,27,28,29,22,23,24,25,26/E:(24,25,26)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOFFFClClHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d6;;;s4;d3;s5d9;s6;d7s12;s9d11;s8d10;s10d14;s11;s12;s13;s19d20;d19;s14s20s23;s15;s16;s21;s21;s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;/rC:-4.1303,2.7843,0;-4.8771,2.1192,0;-3.1791,2.4757,0;.1741,-1.7263,0;.7609,-2.5361,0;-1.375,3.0413,0;-4.6706,1.1355,0;-1.3766,4.0413,0;2.1689,-1.522,0;.3585,4.049,0;.5868,-.8097,0;-2.9726,1.4919,0;1.7562,-2.4386,0;-.5022,2.5426,0;-3.7173,.8168,0;1.5863,-.7029,0;-.5142,4.5477,0;.369,3.0439,0;;-1.308,.9518,0;2.3394,-3.2509,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-3.5118,-.1619,0;1.9968,.2089,0;3.1517,-2.6676,0;1.5271,-3.8341,0;2.9227,-4.0632,0;-.5202,5.5477,0;1.2372,2.5478,0;-4.233,3.2737,0;-5.352,2.2756,0;-2.8071,2.8098,0;-.3233,-1.7772,0;.5557,-2.992,0;-1.8073,2.79,0;-5.044,.803,0;-1.8107,4.2894,0;2.6665,-1.4733,0;.7897,4.3022,0;-3.8843,-.4955,0;1.7046,.6147,0;

Duplicates CHEMBL5199059

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199059.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199059.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199059.sdf

Formula	C₂₁H₁₂Cl₂F₃N₃O₂
MW	466.25
InChIKey	SITSVVYTBCEENN-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.55
logP	6.3381
PSA	71.17
MR	111.299
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.81171
PM7_Total_Energy_ev	-5819.88556
PM7_Electronic_Energy_ev	-42983.26133
PM7_Dipole_Debye	6.98787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-1.266
PM7_COSMO_Area_square_ang	412.82
PM7_COSMO_Volue_cubic_ang	477.53
PM7_Electron_Affinity_ev	1.266
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-5.2605
PM7_Electronigativity_ev	5.2605
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	3.4638703529853547
OPENEYE_Name	2-[1-(2,4-dichlorophenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol
SMILES	c1ccc(c(c1)c2nc(nn2c3ccc(cc3Cl)Cl)c4ccc(cc4O)C(F)(F)F)O
Canonical_SMILES	Clc1ccc(c(c1)Cl)n1nc(nc1c1ccccc1O)c1ccc(cc1O)C(F)(F)F
InChI	1/C21H12Cl2F3N3O2/c22-12-6-8-16(15(23)10-12)29-20(14-3-1-2-4-17(14)30)27-19(28-29)13-7-5-11(9-18(13)31)21(24,25)26/h1-10,30-31H
InChI_3D	1S/C21H12Cl2F3N3O2/c22-12-6-8-16(15(23)10-12)29-20(14-3-1-2-4-17(14)30)27-19(28-29)13-7-5-11(9-18(13)31)21(24,25)26/h1-10,30-31H
AuxInfo	1/0/N:1,2,3,7,5,8,4,6,9,10,13,17,11,12,18,14,15,16,19,20,21,30,31,27,28,29,22,23,24,25,26/E:(24,25,26)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOFFFClClHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d6;;;s4;d3;s5d9;s6;d7s12;s9d11;s8d10;s10d14;s11;s12;s13;s19d20;d19;s14s20s23;s15;s16;s21;s21;s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;/rC:-4.1303,2.7843,0;-4.8771,2.1192,0;-3.1791,2.4757,0;.1741,-1.7263,0;.7609,-2.5361,0;-1.375,3.0413,0;-4.6706,1.1355,0;-1.3766,4.0413,0;2.1689,-1.522,0;.3585,4.049,0;.5868,-.8097,0;-2.9726,1.4919,0;1.7562,-2.4386,0;-.5022,2.5426,0;-3.7173,.8168,0;1.5863,-.7029,0;-.5142,4.5477,0;.369,3.0439,0;;-1.308,.9518,0;2.3394,-3.2509,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-3.5118,-.1619,0;1.9968,.2089,0;3.1517,-2.6676,0;1.5271,-3.8341,0;2.9227,-4.0632,0;-.5202,5.5477,0;1.2372,2.5478,0;-4.233,3.2737,0;-5.352,2.2756,0;-2.8071,2.8098,0;-.3233,-1.7772,0;.5557,-2.992,0;-1.8073,2.79,0;-5.044,.803,0;-1.8107,4.2894,0;2.6665,-1.4733,0;.7897,4.3022,0;-3.8843,-.4955,0;1.7046,.6147,0;
Duplicates	CHEMBL5199059
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199059.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199059.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199059.sdf