CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197599_p0 (2540476)

Formula C₁₆H₁₃ClF₃N₃O₃

MW 387.75

InChIKey DBPOJBBDCSJWSW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 1.661

PSA 69.72

MR 95.8987

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.03692

PM7_Total_Energy_ev -5248.79981

PM7_Electronic_Energy_ev -36309.46809

PM7_Dipole_Debye 2.55112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev -1.587

PM7_COSMO_Area_square_ang 340.66

PM7_COSMO_Volue_cubic_ang 396.66

PM7_Electron_Affinity_ev 1.587

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -5.385

PM7_Electronigativity_ev 5.385

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 3.8175651658767773

OPENEYE_Name 3-chloro-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrrole-2,5-dione

SMILES c1ccc(c(c1)CN2C(=O)CN(CC2)C3=C(C(=O)NC3=O)Cl)C(F)(F)F

Canonical_SMILES O=C1CN(CCN1Cc1ccccc1C(F)(F)F)C1=C(Cl)C(=O)NC1=O

InChI 1/C16H13ClF3N3O3/c17-12-13(15(26)21-14(12)25)23-6-5-22(11(24)8-23)7-9-3-1-2-4-10(9)16(18,19)20/h1-4H,5-8H2,(H,21,25,26)/f/h21H

InChI_3D 1S/C16H13ClF3N3O3/c17-12-13(15(26)21-14(12)25)23-6-5-22(11(24)8-23)7-9-3-1-2-4-10(9)16(18,19)20/h1-4H,5-8H2,(H,21,25,26)

AuxInfo 1/1/N:1,2,3,4,14,13,15,12,5,6,11,8,7,10,9,16,26,23,24,25,17,19,18,22,21,20/E:(18,19,20)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCNNNOOOFFFClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;s11;;s13;s5;s6;s9s10;s7s12s13;s11s14s15;d9;d10;d11;s16;s16;s16;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:1.7395,-5.7528,0;.8763,-6.2578,0;1.7394,-4.7527,0;.0043,-5.7578,0;.8674,-4.2527,0;-.0046,-4.7527,0;.8674,1.5075,0;1.6769,2.0972,0;.0592,2.0963,0;1.3684,3.0501,0;0,-1.0051,0;;1.7348,0,0;1.7348,-1.0051,0;.8674,-2.5027,0;-.8721,-4.2553,0;.3638,3.0492,0;.8674,.5075,0;.8674,-1.5027,0;-.8913,1.7856,0;1.9563,3.8591,0;-.8653,-1.5063,0;-1.3695,-5.1228,0;-.3746,-3.3878,0;-1.7396,-3.7578,0;2.6279,1.7883,0;2.1732,-6.0015,0;.8785,-6.7578,0;2.172,-4.5021,0;-.4272,-6.0104,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;2.2273,-.9187,0;1.9049,-1.4753,0;.3674,-2.5027,0;1.3674,-2.5027,0;.0688,3.4529,0;

Duplicates CHEMBL5197599_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197599_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197599_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197599_p0.sdf

Formula	C₁₆H₁₃ClF₃N₃O₃
MW	387.75
InChIKey	DBPOJBBDCSJWSW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	1.661
PSA	69.72
MR	95.8987
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.03692
PM7_Total_Energy_ev	-5248.79981
PM7_Electronic_Energy_ev	-36309.46809
PM7_Dipole_Debye	2.55112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	-1.587
PM7_COSMO_Area_square_ang	340.66
PM7_COSMO_Volue_cubic_ang	396.66
PM7_Electron_Affinity_ev	1.587
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-5.385
PM7_Electronigativity_ev	5.385
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	3.8175651658767773
OPENEYE_Name	3-chloro-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrrole-2,5-dione
SMILES	c1ccc(c(c1)CN2C(=O)CN(CC2)C3=C(C(=O)NC3=O)Cl)C(F)(F)F
Canonical_SMILES	O=C1CN(CCN1Cc1ccccc1C(F)(F)F)C1=C(Cl)C(=O)NC1=O
InChI	1/C16H13ClF3N3O3/c17-12-13(15(26)21-14(12)25)23-6-5-22(11(24)8-23)7-9-3-1-2-4-10(9)16(18,19)20/h1-4H,5-8H2,(H,21,25,26)/f/h21H
InChI_3D	1S/C16H13ClF3N3O3/c17-12-13(15(26)21-14(12)25)23-6-5-22(11(24)8-23)7-9-3-1-2-4-10(9)16(18,19)20/h1-4H,5-8H2,(H,21,25,26)
AuxInfo	1/1/N:1,2,3,4,14,13,15,12,5,6,11,8,7,10,9,16,26,23,24,25,17,19,18,22,21,20/E:(18,19,20)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCNNNOOOFFFClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;;s11;;s13;s5;s6;s9s10;s7s12s13;s11s14s15;d9;d10;d11;s16;s16;s16;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:1.7395,-5.7528,0;.8763,-6.2578,0;1.7394,-4.7527,0;.0043,-5.7578,0;.8674,-4.2527,0;-.0046,-4.7527,0;.8674,1.5075,0;1.6769,2.0972,0;.0592,2.0963,0;1.3684,3.0501,0;0,-1.0051,0;;1.7348,0,0;1.7348,-1.0051,0;.8674,-2.5027,0;-.8721,-4.2553,0;.3638,3.0492,0;.8674,.5075,0;.8674,-1.5027,0;-.8913,1.7856,0;1.9563,3.8591,0;-.8653,-1.5063,0;-1.3695,-5.1228,0;-.3746,-3.3878,0;-1.7396,-3.7578,0;2.6279,1.7883,0;2.1732,-6.0015,0;.8785,-6.7578,0;2.172,-4.5021,0;-.4272,-6.0104,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;2.2273,-.9187,0;1.9049,-1.4753,0;.3674,-2.5027,0;1.3674,-2.5027,0;.0688,3.4529,0;
Duplicates	CHEMBL5197599_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197599_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197599_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197599_p0.sdf