CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199603_p7 (2542587)

Formula C₂₃H₂₇F₃N₅O

MW 446.5

InChIKey WMGVXVDCZLOVLV-ACOACOPENA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 5.2293

PSA 66.89

MR 126.919

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.24898

PM7_Total_Energy_ev -5804.97505

PM7_Electronic_Energy_ev -48619.02969

PM7_Dipole_Debye 39.01833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.525

PM7_LUMO_Energy_ev -4.167

PM7_COSMO_Area_square_ang 443.39

PM7_COSMO_Volue_cubic_ang 513.93

PM7_Electron_Affinity_ev 4.167

PM7_Ionization_Energy_ev 10.525

PM7_Energy_Gap_ev 6.358

PM7_Global_Hardness_ev 3.179

PM7_Global_Softness_ev 0.31456432840515886

PM7_Chemical_Potential_ev -7.346

PM7_Electronigativity_ev 7.346

PM7_Back_Donation_Energy_ev -0.79475

PM7_Electrophilicity_ev 8.487530040893363

OPENEYE_Name 4-methoxy-~{N}-[(1~{R})-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-4-ium-1-yl-phthalazin-1-amine

SMILES c1cc(c(c(c1)C(F)(F)F)C)C(C)Nc2c3cc(ccc3c(nn2)OC)N4CC[NH2+]CC4

Canonical_SMILES COc1nnc(c2c1ccc(c2)N1CC[NH2+]CC1)N[C@@H](c1cccc(c1C)C(F)(F)F)C

InChI 1/C23H26F3N5O/c1-14-17(5-4-6-20(14)23(24,25)26)15(2)28-21-19-13-16(31-11-9-27-10-12-31)7-8-18(19)22(32-3)30-29-21/h4-8,13,15,27H,9-12H2,1-3H3,(H,28,29)/p+1/fC23H27F3N5O/h27-28H/q+1

InChI_3D 1S/C23H26F3N5O/c1-14-17(5-4-6-20(14)23(24,25)26)15(2)28-21-19-13-16(31-11-9-27-10-12-31)7-8-18(19)22(32-3)30-29-21/h4-8,13,15,27H,9-12H2,1-3H3,(H,28,29)/p+1/t15-/m1/s1

AuxInfo 1/1/N:19,20,21,1,3,4,5,2,15,16,17,18,6,11,22,12,9,7,8,10,13,14,23,30,31,32,26,28,24,25,27,29/E:(9,10)(11,12)(24,25,26)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s6d7;s3;d4;d9s10;s5d6;s8;s7;;;s15;s16;s11;;;s9s20;s10;d13;d14s24;s15s16;s12s17s18;s13s22;s14s21;s23;s23;s23;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s26;s28;s26;/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;3.4632,2.009,0;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;3.7144,1.5767,0;3.2121,2.4414,0;3.8956,2.2602,0;3.7197,-2.5717,0;-2.7742,-2.9849,0;2.1706,-2.7545,0;-3.0971,-2.4274,0;

Duplicates CHEMBL5199603_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199603_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199603_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199603_p7.sdf

Formula	C₂₃H₂₇F₃N₅O
MW	446.5
InChIKey	WMGVXVDCZLOVLV-ACOACOPENA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	5.2293
PSA	66.89
MR	126.919
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.24898
PM7_Total_Energy_ev	-5804.97505
PM7_Electronic_Energy_ev	-48619.02969
PM7_Dipole_Debye	39.01833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.525
PM7_LUMO_Energy_ev	-4.167
PM7_COSMO_Area_square_ang	443.39
PM7_COSMO_Volue_cubic_ang	513.93
PM7_Electron_Affinity_ev	4.167
PM7_Ionization_Energy_ev	10.525
PM7_Energy_Gap_ev	6.358
PM7_Global_Hardness_ev	3.179
PM7_Global_Softness_ev	0.31456432840515886
PM7_Chemical_Potential_ev	-7.346
PM7_Electronigativity_ev	7.346
PM7_Back_Donation_Energy_ev	-0.79475
PM7_Electrophilicity_ev	8.487530040893363
OPENEYE_Name	4-methoxy-~{N}-[(1~{R})-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-4-ium-1-yl-phthalazin-1-amine
SMILES	c1cc(c(c(c1)C(F)(F)F)C)C(C)Nc2c3cc(ccc3c(nn2)OC)N4CC[NH2+]CC4
Canonical_SMILES	COc1nnc(c2c1ccc(c2)N1CC[NH2+]CC1)N[C@@H](c1cccc(c1C)C(F)(F)F)C
InChI	1/C23H26F3N5O/c1-14-17(5-4-6-20(14)23(24,25)26)15(2)28-21-19-13-16(31-11-9-27-10-12-31)7-8-18(19)22(32-3)30-29-21/h4-8,13,15,27H,9-12H2,1-3H3,(H,28,29)/p+1/fC23H27F3N5O/h27-28H/q+1
InChI_3D	1S/C23H26F3N5O/c1-14-17(5-4-6-20(14)23(24,25)26)15(2)28-21-19-13-16(31-11-9-27-10-12-31)7-8-18(19)22(32-3)30-29-21/h4-8,13,15,27H,9-12H2,1-3H3,(H,28,29)/p+1/t15-/m1/s1
AuxInfo	1/1/N:19,20,21,1,3,4,5,2,15,16,17,18,6,11,22,12,9,7,8,10,13,14,23,30,31,32,26,28,24,25,27,29/E:(9,10)(11,12)(24,25,26)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s6d7;s3;d4;d9s10;s5d6;s8;s7;;;s15;s16;s11;;;s9s20;s10;d13;d14s24;s15s16;s12s17s18;s13s22;s14s21;s23;s23;s23;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s26;s28;s26;/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;3.4632,2.009,0;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;3.7144,1.5767,0;3.2121,2.4414,0;3.8956,2.2602,0;3.7197,-2.5717,0;-2.7742,-2.9849,0;2.1706,-2.7545,0;-3.0971,-2.4274,0;
Duplicates	CHEMBL5199603_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199603_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199603_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199603_p7.sdf