CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193110_p7 (2535574)

Formula C₂₂H₂₅F₃N₅O

MW 432.47

InChIKey IZBHPSUWLVVZOB-WEFSIVJINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 4.514

PSA 77.63

MR 123.253

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.74278

PM7_Total_Energy_ev -5655.87579

PM7_Electronic_Energy_ev -46616.41659

PM7_Dipole_Debye 27.78299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.472

PM7_LUMO_Energy_ev -4.162

PM7_COSMO_Area_square_ang 421.31

PM7_COSMO_Volue_cubic_ang 497.95

PM7_Electron_Affinity_ev 4.162

PM7_Ionization_Energy_ev 10.472

PM7_Energy_Gap_ev 6.31

PM7_Global_Hardness_ev 3.155

PM7_Global_Softness_ev 0.31695721077654515

PM7_Chemical_Potential_ev -7.317

PM7_Electronigativity_ev 7.317

PM7_Back_Donation_Energy_ev -0.78875

PM7_Electrophilicity_ev 8.484705071315373

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

SMILES c1cc(c(c(c1)C(F)(F)F)C)C(C)Nc2c3cc(ccc3c(=O)[nH]n2)N4CC[NH2+]CC4

Canonical_SMILES C[C@H](c1cccc(c1C)C(F)(F)F)Nc1n[nH]c(=O)c2c1cc(cc2)N1CC[NH2+]CC1

InChI 1/C22H24F3N5O/c1-13-16(4-3-5-19(13)22(23,24)25)14(2)27-20-18-12-15(30-10-8-26-9-11-30)6-7-17(18)21(31)29-28-20/h3-7,12,14,26H,8-11H2,1-2H3,(H,27,28)(H,29,31)/p+1/fC22H25F3N5O/h26-27,29H/q+1

InChI_3D 1S/C22H24F3N5O/c1-13-16(4-3-5-19(13)22(23,24)25)14(2)27-20-18-12-15(30-10-8-26-9-11-30)6-7-17(18)21(31)29-28-20/h3-7,12,14,26H,8-11H2,1-2H3,(H,27,28)(H,29,31)/p+1/t14-/m1/s1

AuxInfo 1/1/N:19,20,1,3,4,5,2,15,16,17,18,6,11,21,12,9,7,8,10,13,14,22,29,30,31,25,27,23,24,26,28/E:(8,9)(10,11)(23,24,25)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNN+NNOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s6d7;s3;d4;d9s10;s5d6;s8;s7;;;s15;s16;s11;;s9s20;s10;d13;s14s23;s15s16;s12s17s18;s13s21;d14;s22;s22;s22;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s24;s25;s27;s25;/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;2.6038,-1.5046,0;2.6012,.5067,0;-1.7309,-3.0107,0;-2.6004,-1.5096,0;-.8611,-2.5069,0;-1.7307,-1.0058,0;5.8572,-2.3749,0;2.9695,-3.8707,0;3.4696,-3.0047,0;8.2409,-3.0193,0;3.4748,-1.0035,0;3.4735,.0022,0;-2.6048,-2.5145,0;-.8653,-1.5069,0;2.6037,-2.5046,0;2.5985,1.5067,0;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;-1.4082,-3.3926,0;-2.0502,-3.3954,0;-3.093,-1.5952,0;-2.7712,-1.0396,0;-.369,-2.4185,0;-.689,-2.9764,0;-2.0522,-.6229,0;-1.4091,-.6229,0;5.3572,-2.3733,0;6.3572,-2.3764,0;5.8587,-1.8749,0;3.4025,-4.1207,0;2.5366,-3.6206,0;2.7195,-4.3037,0;3.7197,-2.5717,0;3.9064,.2523,0;-2.7742,-2.9849,0;2.1706,-2.7545,0;-3.0971,-2.4274,0;

Duplicates CHEMBL5193110_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193110_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193110_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193110_p7.sdf

Formula	C₂₂H₂₅F₃N₅O
MW	432.47
InChIKey	IZBHPSUWLVVZOB-WEFSIVJINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	4.514
PSA	77.63
MR	123.253
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.74278
PM7_Total_Energy_ev	-5655.87579
PM7_Electronic_Energy_ev	-46616.41659
PM7_Dipole_Debye	27.78299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.472
PM7_LUMO_Energy_ev	-4.162
PM7_COSMO_Area_square_ang	421.31
PM7_COSMO_Volue_cubic_ang	497.95
PM7_Electron_Affinity_ev	4.162
PM7_Ionization_Energy_ev	10.472
PM7_Energy_Gap_ev	6.31
PM7_Global_Hardness_ev	3.155
PM7_Global_Softness_ev	0.31695721077654515
PM7_Chemical_Potential_ev	-7.317
PM7_Electronigativity_ev	7.317
PM7_Back_Donation_Energy_ev	-0.78875
PM7_Electrophilicity_ev	8.484705071315373
OPENEYE_Name	4-[[(1~{R})-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-4-ium-1-yl-2~{H}-phthalazin-1-one
SMILES	c1cc(c(c(c1)C(F)(F)F)C)C(C)Nc2c3cc(ccc3c(=O)[nH]n2)N4CC[NH2+]CC4
Canonical_SMILES	C[C@H](c1cccc(c1C)C(F)(F)F)Nc1n[nH]c(=O)c2c1cc(cc2)N1CC[NH2+]CC1
InChI	1/C22H24F3N5O/c1-13-16(4-3-5-19(13)22(23,24)25)14(2)27-20-18-12-15(30-10-8-26-9-11-30)6-7-17(18)21(31)29-28-20/h3-7,12,14,26H,8-11H2,1-2H3,(H,27,28)(H,29,31)/p+1/fC22H25F3N5O/h26-27,29H/q+1
InChI_3D	1S/C22H24F3N5O/c1-13-16(4-3-5-19(13)22(23,24)25)14(2)27-20-18-12-15(30-10-8-26-9-11-30)6-7-17(18)21(31)29-28-20/h3-7,12,14,26H,8-11H2,1-2H3,(H,27,28)(H,29,31)/p+1/t14-/m1/s1
AuxInfo	1/1/N:19,20,1,3,4,5,2,15,16,17,18,6,11,21,12,9,7,8,10,13,14,22,29,30,31,25,27,23,24,26,28/E:(8,9)(10,11)(23,24,25)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNN+NNOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s6d7;s3;d4;d9s10;s5d6;s8;s7;;;s15;s16;s11;;s9s20;s10;d13;s14s23;s15s16;s12s17s18;s13s21;d14;s22;s22;s22;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s24;s25;s27;s25;/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;2.6038,-1.5046,0;2.6012,.5067,0;-1.7309,-3.0107,0;-2.6004,-1.5096,0;-.8611,-2.5069,0;-1.7307,-1.0058,0;5.8572,-2.3749,0;2.9695,-3.8707,0;3.4696,-3.0047,0;8.2409,-3.0193,0;3.4748,-1.0035,0;3.4735,.0022,0;-2.6048,-2.5145,0;-.8653,-1.5069,0;2.6037,-2.5046,0;2.5985,1.5067,0;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;-1.4082,-3.3926,0;-2.0502,-3.3954,0;-3.093,-1.5952,0;-2.7712,-1.0396,0;-.369,-2.4185,0;-.689,-2.9764,0;-2.0522,-.6229,0;-1.4091,-.6229,0;5.3572,-2.3733,0;6.3572,-2.3764,0;5.8587,-1.8749,0;3.4025,-4.1207,0;2.5366,-3.6206,0;2.7195,-4.3037,0;3.7197,-2.5717,0;3.9064,.2523,0;-2.7742,-2.9849,0;2.1706,-2.7545,0;-3.0971,-2.4274,0;
Duplicates	CHEMBL5193110_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193110_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193110_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193110_p7.sdf