CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198799 (2541735)

Formula C₂₁H₁₃BrF₃N₃O₂

MW 476.26

InChIKey HMIUMTZYUDQYNP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 30

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 6.12

logP 5.7938

PSA 71.17

MR 108.979

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.61755

PM7_Total_Energy_ev -5521.90082

PM7_Electronic_Energy_ev -40214.45596

PM7_Dipole_Debye 5.84905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -1.151

PM7_COSMO_Area_square_ang 403.86

PM7_COSMO_Volue_cubic_ang 458.77

PM7_Electron_Affinity_ev 1.151

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -5.1415

PM7_Electronigativity_ev 5.1415

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 3.312244361608821

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

SMILES c1ccc(c(c1)c2nc(nn2c3ccc(cc3)Br)c4ccc(cc4O)C(F)(F)F)O

Canonical_SMILES Brc1ccc(cc1)n1nc(nc1c1ccccc1O)c1ccc(cc1O)C(F)(F)F

InChI 1/C21H13BrF3N3O2/c22-13-6-8-14(9-7-13)28-20(16-3-1-2-4-17(16)29)26-19(27-28)15-10-5-12(11-18(15)30)21(23,24)25/h1-11,29-30H

InChI_3D 1S/C21H13BrF3N3O2/c22-13-6-8-14(9-7-13)28-20(16-3-1-2-4-17(16)29)26-19(27-28)15-10-5-12(11-18(15)30)21(23,24)25/h1-11,29-30H

AuxInfo 1/0/N:1,2,3,8,5,9,10,6,7,4,11,14,18,15,12,13,16,17,19,20,21,30,27,28,29,22,23,24,25,26/E:(6,7)(8,9)(23,24,25)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOFFFBrHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d6;s7;;s4;d3;s5d11;s6d7;d8s13;s11d12;s9d10;s12;s13;s14;s19d20;d19;s15s20s23;s16;s17;s21;s21;s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;-1.3705,3.0388,0;.3645,3.0414,0;-4.6706,1.1355,0;-1.372,4.044,0;.363,4.0466,0;2.1689,-1.522,0;.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;-.5053,4.553,0;;-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;-.5068,5.553,0;-4.233,3.2737,0;-5.352,2.2756,0;-2.8071,2.8098,0;-.3233,-1.7772,0;.5557,-2.992,0;-1.8028,2.7875,0;.7975,2.7915,0;-5.044,.803,0;-1.8062,4.292,0;.7963,4.296,0;2.6665,-1.4733,0;-3.8843,-.4955,0;1.7046,.6147,0;

Duplicates CHEMBL5198799

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198799.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198799.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198799.sdf

Formula	C₂₁H₁₃BrF₃N₃O₂
MW	476.26
InChIKey	HMIUMTZYUDQYNP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	30
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	6.12
logP	5.7938
PSA	71.17
MR	108.979
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.61755
PM7_Total_Energy_ev	-5521.90082
PM7_Electronic_Energy_ev	-40214.45596
PM7_Dipole_Debye	5.84905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-1.151
PM7_COSMO_Area_square_ang	403.86
PM7_COSMO_Volue_cubic_ang	458.77
PM7_Electron_Affinity_ev	1.151
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-5.1415
PM7_Electronigativity_ev	5.1415
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	3.312244361608821
OPENEYE_Name	2-[1-(4-bromophenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol
SMILES	c1ccc(c(c1)c2nc(nn2c3ccc(cc3)Br)c4ccc(cc4O)C(F)(F)F)O
Canonical_SMILES	Brc1ccc(cc1)n1nc(nc1c1ccccc1O)c1ccc(cc1O)C(F)(F)F
InChI	1/C21H13BrF3N3O2/c22-13-6-8-14(9-7-13)28-20(16-3-1-2-4-17(16)29)26-19(27-28)15-10-5-12(11-18(15)30)21(23,24)25/h1-11,29-30H
InChI_3D	1S/C21H13BrF3N3O2/c22-13-6-8-14(9-7-13)28-20(16-3-1-2-4-17(16)29)26-19(27-28)15-10-5-12(11-18(15)30)21(23,24)25/h1-11,29-30H
AuxInfo	1/0/N:1,2,3,8,5,9,10,6,7,4,11,14,18,15,12,13,16,17,19,20,21,30,27,28,29,22,23,24,25,26/E:(6,7)(8,9)(23,24,25)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOFFFBrHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d6;s7;;s4;d3;s5d11;s6d7;d8s13;s11d12;s9d10;s12;s13;s14;s19d20;d19;s15s20s23;s16;s17;s21;s21;s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;-1.3705,3.0388,0;.3645,3.0414,0;-4.6706,1.1355,0;-1.372,4.044,0;.363,4.0466,0;2.1689,-1.522,0;.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;-.5053,4.553,0;;-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;-.5068,5.553,0;-4.233,3.2737,0;-5.352,2.2756,0;-2.8071,2.8098,0;-.3233,-1.7772,0;.5557,-2.992,0;-1.8028,2.7875,0;.7975,2.7915,0;-5.044,.803,0;-1.8062,4.292,0;.7963,4.296,0;2.6665,-1.4733,0;-3.8843,-.4955,0;1.7046,.6147,0;
Duplicates	CHEMBL5198799
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198799.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198799.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198799.sdf