CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197599_p7 (2540477)

Formula C₁₆H₁₄ClF₃N₃O₃

MW 388.76

InChIKey DBPOJBBDCSJWSW-MZTBUDBFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 1.8752

PSA 70.92

MR 96.8614

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.88898

PM7_Total_Energy_ev -5254.66621

PM7_Electronic_Energy_ev -37109.40632

PM7_Dipole_Debye 8.90529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.896

PM7_LUMO_Energy_ev -6.304

PM7_COSMO_Area_square_ang 340.93

PM7_COSMO_Volue_cubic_ang 405.75

PM7_Electron_Affinity_ev 6.304

PM7_Ionization_Energy_ev 12.896

PM7_Energy_Gap_ev 6.592

PM7_Global_Hardness_ev 3.296

PM7_Global_Softness_ev 0.30339805825242716

PM7_Chemical_Potential_ev -9.6

PM7_Electronigativity_ev 9.6

PM7_Back_Donation_Energy_ev -0.824

PM7_Electrophilicity_ev 13.980582524271844

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

SMILES c1ccc(c(c1)CN2C(=O)C[NH+](CC2)C3=C(C(=O)NC3=O)Cl)C(F)(F)F

Canonical_SMILES O=C1C[NH+](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)/p+1/fC16H14ClF3N3O3/h21,23H/q+1

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)/p+1

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:40cCCCCCCCCCCCCCCCCNN+NOOOFFFClHHHHHHHHHHHHHH/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;s18;/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;-.2601,1.8459,0;-.0209,2.8184,0;-1.2575,1.7755,0;-.8707,3.3485,0;0,-1.0051,0;;1.7348,0,0;1.7348,-1.0051,0;.8674,-2.5027,0;-.8721,-4.2553,0;-1.6385,2.7006,0;.8674,.5075,0;.8674,-1.5027,0;-1.7843,.9256,0;-.9423,4.3459,0;-.8653,-1.5063,0;-1.3695,-5.1228,0;-.3746,-3.3878,0;-1.7396,-3.7578,0;.9055,3.1949,0;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;-2.1242,2.8192,0;1.1895,.8899,0;

Duplicates CHEMBL5197599_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197599_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197599_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197599_p7.sdf

Formula	C₁₆H₁₄ClF₃N₃O₃
MW	388.76
InChIKey	DBPOJBBDCSJWSW-MZTBUDBFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	1.8752
PSA	70.92
MR	96.8614
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.88898
PM7_Total_Energy_ev	-5254.66621
PM7_Electronic_Energy_ev	-37109.40632
PM7_Dipole_Debye	8.90529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.896
PM7_LUMO_Energy_ev	-6.304
PM7_COSMO_Area_square_ang	340.93
PM7_COSMO_Volue_cubic_ang	405.75
PM7_Electron_Affinity_ev	6.304
PM7_Ionization_Energy_ev	12.896
PM7_Energy_Gap_ev	6.592
PM7_Global_Hardness_ev	3.296
PM7_Global_Softness_ev	0.30339805825242716
PM7_Chemical_Potential_ev	-9.6
PM7_Electronigativity_ev	9.6
PM7_Back_Donation_Energy_ev	-0.824
PM7_Electrophilicity_ev	13.980582524271844
OPENEYE_Name	3-chloro-4-[(1~{R})-3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-ium-1-yl]pyrrole-2,5-dione
SMILES	c1ccc(c(c1)CN2C(=O)C[NH+](CC2)C3=C(C(=O)NC3=O)Cl)C(F)(F)F
Canonical_SMILES	O=C1C[NH+](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)/p+1/fC16H14ClF3N3O3/h21,23H/q+1
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)/p+1
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:40cCCCCCCCCCCCCCCCCNN+NOOOFFFClHHHHHHHHHHHHHH/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;s18;/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;-.2601,1.8459,0;-.0209,2.8184,0;-1.2575,1.7755,0;-.8707,3.3485,0;0,-1.0051,0;;1.7348,0,0;1.7348,-1.0051,0;.8674,-2.5027,0;-.8721,-4.2553,0;-1.6385,2.7006,0;.8674,.5075,0;.8674,-1.5027,0;-1.7843,.9256,0;-.9423,4.3459,0;-.8653,-1.5063,0;-1.3695,-5.1228,0;-.3746,-3.3878,0;-1.7396,-3.7578,0;.9055,3.1949,0;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;-2.1242,2.8192,0;1.1895,.8899,0;
Duplicates	CHEMBL5197599_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197599_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197599_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197599_p7.sdf