CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198041_t0 (2540945)

Formula C₁₁H₃Cl₂F₃N₂O₃

MW 339.06

InChIKey PTUMMWCXCRBTAG-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.7005

PSA 79.12

MR 69.1807

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.24464

PM7_Total_Energy_ev -4579.35218

PM7_Electronic_Energy_ev -26401.39114

PM7_Dipole_Debye 2.07266

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.7

PM7_LUMO_Energy_ev -1.944

PM7_COSMO_Area_square_ang 274.25

PM7_COSMO_Volue_cubic_ang 300.74

PM7_Electron_Affinity_ev 1.944

PM7_Ionization_Energy_ev 9.7

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -5.822

PM7_Electronigativity_ev 5.822

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 4.370253223310985

OPENEYE_Name 5,7-dichloro-8-hydroxy-3-(trifluoromethyl)-1~{H}-chromeno[3,2-c]pyrazol-9-one

SMILES c1c(c2c(c(c1Cl)O)c(=O)c3c(o2)c(n[nH]3)C(F)(F)F)Cl

Canonical_SMILES Clc1cc(Cl)c2c(c1O)c(=O)c1c(o2)c(n[nH]1)C(F)(F)F

InChI 1/C11H3Cl2F3N2O3/c12-2-1-3(13)8-4(6(2)19)7(20)5-9(21-8)10(18-17-5)11(14,15)16/h1,19H,(H,17,18)/f/h17H

InChI_3D 1S/C11H3Cl2F3N2O3/c12-2-1-3(13)8-4(6(2)19)7(20)5-9(21-8)10(18-17-5)11(14,15)16/h1,19H,(H,17,18)

AuxInfo 1/1/N:1,7,6,2,8,5,10,3,4,9,11,21,20,17,18,19,13,12,16,14,15/E:(14,15,16)/F:m/E:m/rA:24nCCCCCCCCCCCNNOOOFFFClClHHH/rB:;d2;;s2;d1s3;s1d5;d4;s4;s2s8;s9;d9;s8s12;d10;s3s4;s5;s11;s11;s11;s6;s7;s1;s13;s16;/rC:;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;.8679,1.5135,0;.8679,-.4978,0;0,1.0057,0;3.4726,1.0054,0;4.4307,-.3142,0;2.6012,1.5124,0;4.7394,-1.2654,0;5.0234,.501,0;4.4313,1.3165,0;2.5999,2.5124,0;2.6037,-.4989,0;.8679,2.5135,0;5.6906,-.9567,0;3.7882,-1.5741,0;5.0481,-2.2165,0;.8676,-1.4978,0;-.8675,1.5032,0;-.4327,-.2506,0;4.586,1.792,0;.4349,2.7635,0;

Duplicates CHEMBL5198041_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198041_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198041_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198041_t0.sdf

Formula	C₁₁H₃Cl₂F₃N₂O₃
MW	339.06
InChIKey	PTUMMWCXCRBTAG-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.7005
PSA	79.12
MR	69.1807
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.24464
PM7_Total_Energy_ev	-4579.35218
PM7_Electronic_Energy_ev	-26401.39114
PM7_Dipole_Debye	2.07266
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.7
PM7_LUMO_Energy_ev	-1.944
PM7_COSMO_Area_square_ang	274.25
PM7_COSMO_Volue_cubic_ang	300.74
PM7_Electron_Affinity_ev	1.944
PM7_Ionization_Energy_ev	9.7
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-5.822
PM7_Electronigativity_ev	5.822
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	4.370253223310985
OPENEYE_Name	5,7-dichloro-8-hydroxy-3-(trifluoromethyl)-1~{H}-chromeno[3,2-c]pyrazol-9-one
SMILES	c1c(c2c(c(c1Cl)O)c(=O)c3c(o2)c(n[nH]3)C(F)(F)F)Cl
Canonical_SMILES	Clc1cc(Cl)c2c(c1O)c(=O)c1c(o2)c(n[nH]1)C(F)(F)F
InChI	1/C11H3Cl2F3N2O3/c12-2-1-3(13)8-4(6(2)19)7(20)5-9(21-8)10(18-17-5)11(14,15)16/h1,19H,(H,17,18)/f/h17H
InChI_3D	1S/C11H3Cl2F3N2O3/c12-2-1-3(13)8-4(6(2)19)7(20)5-9(21-8)10(18-17-5)11(14,15)16/h1,19H,(H,17,18)
AuxInfo	1/1/N:1,7,6,2,8,5,10,3,4,9,11,21,20,17,18,19,13,12,16,14,15/E:(14,15,16)/F:m/E:m/rA:24nCCCCCCCCCCCNNOOOFFFClClHHH/rB:;d2;;s2;d1s3;s1d5;d4;s4;s2s8;s9;d9;s8s12;d10;s3s4;s5;s11;s11;s11;s6;s7;s1;s13;s16;/rC:;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;.8679,1.5135,0;.8679,-.4978,0;0,1.0057,0;3.4726,1.0054,0;4.4307,-.3142,0;2.6012,1.5124,0;4.7394,-1.2654,0;5.0234,.501,0;4.4313,1.3165,0;2.5999,2.5124,0;2.6037,-.4989,0;.8679,2.5135,0;5.6906,-.9567,0;3.7882,-1.5741,0;5.0481,-2.2165,0;.8676,-1.4978,0;-.8675,1.5032,0;-.4327,-.2506,0;4.586,1.792,0;.4349,2.7635,0;
Duplicates	CHEMBL5198041_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198041_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198041_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198041_t0.sdf