CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191446 (2533772)

Formula C₂₄H₂₆F₃N₅O

MW 457.5

InChIKey FCHCXFHSLLVRGA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 3.87

logP 4.7928

PSA 61.36

MR 129.532

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.91552

PM7_Total_Energy_ev -5921.85582

PM7_Electronic_Energy_ev -49369.60012

PM7_Dipole_Debye 9.5924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.293

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 454.01

PM7_COSMO_Volue_cubic_ang 526.48

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.293

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -4.606

PM7_Electronigativity_ev 4.606

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 2.877032275562788

OPENEYE_Name 1-methyl-4-[1-methyl-4-[[(1~{R})-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one

SMILES c1cc(c(c(c1)C(F)(F)F)C)C(C)Nc2c3cc(ccc3c(nn2)C)N4CC(=O)N(CC4)C

Canonical_SMILES O=C1CN(CCN1C)c1ccc2c(c1)c(nnc2C)N[C@@H](c1cccc(c1C)C(F)(F)F)C

InChI 1/C24H26F3N5O/c1-14-18(6-5-7-21(14)24(25,26)27)15(2)28-23-20-12-17(8-9-19(20)16(3)29-30-23)32-11-10-31(4)22(33)13-32/h5-9,12,15H,10-11,13H2,1-4H3,(H,28,30)/f/h28H

InChI_3D 1S/C24H26F3N5O/c1-14-18(6-5-7-21(14)24(25,26)27)15(2)28-23-20-12-17(8-9-19(20)16(3)29-30-23)32-11-10-31(4)22(33)13-32/h5-9,12,15H,10-11,13H2,1-4H3,(H,28,30)/t15-/m1/s1

AuxInfo 1/1/N:19,21,20,22,1,3,4,5,2,18,17,6,16,11,23,13,12,9,7,8,10,15,14,24,31,32,33,29,25,26,28,27,30/E:(25,26,27)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s6d7;s3;d4;d9s10;s5d6;s7;s8;;s15;;s17;s11;s13;;;s9s21;s10;d13;d14s25;s12s16s17;s15s18s22;s14s23;d15;s24;s24;s24;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s29;/rC:5.848,-5.3852,0;.8679,.5078,0;4.982,-4.8851,0;6.717,-4.8904,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;4.9851,-3.8799,0;6.7201,-3.8852,0;5.8541,-3.3748,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;-2.609,-1.5145,0;-1.7392,-1.0107,0;-.8697,-2.5119,0;-1.7394,-3.0157,0;5.8572,-2.3749,0;2.5985,1.5067,0;2.9695,-3.8707,0;-3.4701,-3.0157,0;3.4696,-3.0047,0;8.2409,-3.0193,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8653,-1.5069,0;-2.6048,-2.5145,0;2.6037,-2.5046,0;-3.4764,-1.0169,0;7.7461,-2.1503,0;8.7356,-3.8884,0;9.1099,-2.5246,0;5.8464,-5.8852,0;.8679,1.0078,0;4.5486,-5.1344,0;7.1489,-5.1424,0;-.4337,.2487,0;.8677,-2.0035,0;-2.0619,-.6288,0;-1.4199,-.626,0;-.3771,-2.4263,0;-.6989,-2.9818,0;-1.4178,-3.3985,0;-2.061,-3.3986,0;5.3572,-2.3733,0;6.3572,-2.3764,0;5.8587,-1.8749,0;2.0985,1.5054,0;3.0985,1.508,0;2.5972,2.0067,0;3.4025,-4.1207,0;2.5366,-3.6206,0;2.7195,-4.3037,0;-3.2195,-3.4484,0;-3.7207,-2.5831,0;-3.9027,-3.2663,0;3.7197,-2.5717,0;2.1706,-2.7545,0;

Duplicates CHEMBL5191446

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191446.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191446.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191446.sdf

Formula	C₂₄H₂₆F₃N₅O
MW	457.5
InChIKey	FCHCXFHSLLVRGA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	3.87
logP	4.7928
PSA	61.36
MR	129.532
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.91552
PM7_Total_Energy_ev	-5921.85582
PM7_Electronic_Energy_ev	-49369.60012
PM7_Dipole_Debye	9.5924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.293
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	454.01
PM7_COSMO_Volue_cubic_ang	526.48
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.293
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-4.606
PM7_Electronigativity_ev	4.606
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	2.877032275562788
OPENEYE_Name	1-methyl-4-[1-methyl-4-[[(1~{R})-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
SMILES	c1cc(c(c(c1)C(F)(F)F)C)C(C)Nc2c3cc(ccc3c(nn2)C)N4CC(=O)N(CC4)C
Canonical_SMILES	O=C1CN(CCN1C)c1ccc2c(c1)c(nnc2C)N[C@@H](c1cccc(c1C)C(F)(F)F)C
InChI	1/C24H26F3N5O/c1-14-18(6-5-7-21(14)24(25,26)27)15(2)28-23-20-12-17(8-9-19(20)16(3)29-30-23)32-11-10-31(4)22(33)13-32/h5-9,12,15H,10-11,13H2,1-4H3,(H,28,30)/f/h28H
InChI_3D	1S/C24H26F3N5O/c1-14-18(6-5-7-21(14)24(25,26)27)15(2)28-23-20-12-17(8-9-19(20)16(3)29-30-23)32-11-10-31(4)22(33)13-32/h5-9,12,15H,10-11,13H2,1-4H3,(H,28,30)/t15-/m1/s1
AuxInfo	1/1/N:19,21,20,22,1,3,4,5,2,18,17,6,16,11,23,13,12,9,7,8,10,15,14,24,31,32,33,29,25,26,28,27,30/E:(25,26,27)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s6d7;s3;d4;d9s10;s5d6;s7;s8;;s15;;s17;s11;s13;;;s9s21;s10;d13;d14s25;s12s16s17;s15s18s22;s14s23;d15;s24;s24;s24;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s29;/rC:5.848,-5.3852,0;.8679,.5078,0;4.982,-4.8851,0;6.717,-4.8904,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;4.9851,-3.8799,0;6.7201,-3.8852,0;5.8541,-3.3748,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;-2.609,-1.5145,0;-1.7392,-1.0107,0;-.8697,-2.5119,0;-1.7394,-3.0157,0;5.8572,-2.3749,0;2.5985,1.5067,0;2.9695,-3.8707,0;-3.4701,-3.0157,0;3.4696,-3.0047,0;8.2409,-3.0193,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8653,-1.5069,0;-2.6048,-2.5145,0;2.6037,-2.5046,0;-3.4764,-1.0169,0;7.7461,-2.1503,0;8.7356,-3.8884,0;9.1099,-2.5246,0;5.8464,-5.8852,0;.8679,1.0078,0;4.5486,-5.1344,0;7.1489,-5.1424,0;-.4337,.2487,0;.8677,-2.0035,0;-2.0619,-.6288,0;-1.4199,-.626,0;-.3771,-2.4263,0;-.6989,-2.9818,0;-1.4178,-3.3985,0;-2.061,-3.3986,0;5.3572,-2.3733,0;6.3572,-2.3764,0;5.8587,-1.8749,0;2.0985,1.5054,0;3.0985,1.508,0;2.5972,2.0067,0;3.4025,-4.1207,0;2.5366,-3.6206,0;2.7195,-4.3037,0;-3.2195,-3.4484,0;-3.7207,-2.5831,0;-3.9027,-3.2663,0;3.7197,-2.5717,0;2.1706,-2.7545,0;
Duplicates	CHEMBL5191446
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191446.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191446.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191446.sdf