CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199603_p0 (2542586)

Formula C₂₃H₂₆F₃N₅O

MW 445.49

InChIKey WMGVXVDCZLOVLV-LBOYIXSDNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 5.0151

PSA 62.31

MR 125.956

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.16747

PM7_Total_Energy_ev -5798.17409

PM7_Electronic_Energy_ev -48192.86774

PM7_Dipole_Debye 8.45154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.173

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 442.83

PM7_COSMO_Volue_cubic_ang 510.15

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 8.173

PM7_Energy_Gap_ev 7.39

PM7_Global_Hardness_ev 3.695

PM7_Global_Softness_ev 0.2706359945872801

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -0.92375

PM7_Electrophilicity_ev 2.7134619756427605

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

SMILES c1cc(c(c(c1)C(F)(F)F)C)C(C)Nc2c3cc(ccc3c(nn2)OC)N4CCNCC4

Canonical_SMILES COc1nnc(c2c1ccc(c2)N1CCNCC1)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)/f/h28H

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)/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:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.609,-1.5145,0;-1.7394,-3.0157,0;-1.7392,-1.0107,0;-.8697,-2.5119,0;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;-3.1011,-1.6029,0;-2.7811,-1.0451,0;-1.4178,-3.3985,0;-2.061,-3.3986,0;-2.0619,-.6288,0;-1.4199,-.626,0;-.3771,-2.4263,0;-.6989,-2.9818,0;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;-3.0374,-2.7651,0;2.1706,-2.7545,0;

Duplicates CHEMBL5199603_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199603_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199603_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199603_p0.sdf

Formula	C₂₃H₂₆F₃N₅O
MW	445.49
InChIKey	WMGVXVDCZLOVLV-LBOYIXSDNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	5.0151
PSA	62.31
MR	125.956
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.16747
PM7_Total_Energy_ev	-5798.17409
PM7_Electronic_Energy_ev	-48192.86774
PM7_Dipole_Debye	8.45154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.173
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	442.83
PM7_COSMO_Volue_cubic_ang	510.15
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	8.173
PM7_Energy_Gap_ev	7.39
PM7_Global_Hardness_ev	3.695
PM7_Global_Softness_ev	0.2706359945872801
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-0.92375
PM7_Electrophilicity_ev	2.7134619756427605
OPENEYE_Name	4-methoxy-~{N}-[(1~{R})-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-yl-phthalazin-1-amine
SMILES	c1cc(c(c(c1)C(F)(F)F)C)C(C)Nc2c3cc(ccc3c(nn2)OC)N4CCNCC4
Canonical_SMILES	COc1nnc(c2c1ccc(c2)N1CCNCC1)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)/f/h28H
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)/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:58cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.609,-1.5145,0;-1.7394,-3.0157,0;-1.7392,-1.0107,0;-.8697,-2.5119,0;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;-3.1011,-1.6029,0;-2.7811,-1.0451,0;-1.4178,-3.3985,0;-2.061,-3.3986,0;-2.0619,-.6288,0;-1.4199,-.626,0;-.3771,-2.4263,0;-.6989,-2.9818,0;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;-3.0374,-2.7651,0;2.1706,-2.7545,0;
Duplicates	CHEMBL5199603_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199603_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199603_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199603_p0.sdf