CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185048 (2526806)

Formula C₂₄H₂₄F₃N₅O

MW 455.49

InChIKey KUBGCTZZRWSNPA-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 5.28478

PSA 74.07

MR 123.514

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.96909

PM7_Total_Energy_ev -5893.86587

PM7_Electronic_Energy_ev -49917.25499

PM7_Dipole_Debye 5.99045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -1.586

PM7_COSMO_Area_square_ang 444.04

PM7_COSMO_Volue_cubic_ang 528.79

PM7_Electron_Affinity_ev 1.586

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 7.383

PM7_Global_Hardness_ev 3.6915

PM7_Global_Softness_ev 0.27089259108763375

PM7_Chemical_Potential_ev -5.2775

PM7_Electronigativity_ev 5.2775

PM7_Back_Donation_Energy_ev -0.922875

PM7_Electrophilicity_ev 3.7724510700257348

OPENEYE_Name 2-methyl-3-[(1~{R})-1-[[4-methyl-7-morpholino-6-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]benzonitrile

SMILES C(#N)c1cccc(c1C)C(C)Nc2c3cc(c(cc3c(nn2)C)C(F)(F)F)N4CCOCC4

Canonical_SMILES N#Cc1cccc(c1C)[C@H](Nc1nnc(c2c1cc(N1CCOCC1)c(c2)C(F)(F)F)C)C

InChI 1/C24H24F3N5O/c1-14-17(13-28)5-4-6-18(14)15(2)29-23-20-12-22(32-7-9-33-10-8-32)21(24(25,26)27)11-19(20)16(3)30-31-23/h4-6,11-12,15H,7-10H2,1-3H3,(H,29,31)/f/h29H

InChI_3D 1S/C24H24F3N5O/c1-14-17(13-28)5-4-6-18(14)15(2)29-23-20-12-22(32-7-9-33-10-8-32)21(24(25,26)27)11-19(20)16(3)30-31-23/h4-6,11-12,15H,7-10H2,1-3H3,(H,29,31)/t15-/m1/s1

AuxInfo 1/1/N:20,22,21,2,3,4,16,17,18,19,5,6,1,12,23,14,7,10,8,9,11,13,15,24,31,32,33,25,29,26,27,28,30/E:(7,8)(9,10)(25,26,27)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1s3;d5;d6s8;d4;s5;d7s10;s6d11;s8;s9;;;s16;s17;s12;s14;;s10s22;s11;t1;d14;d15s26;s13s16s17;s15s23;s18s19;s24;s24;s24;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s29;/rC:6.9396,-3.0154,0;5.1985,-5.0102,0;6.0675,-4.5153,0;4.3325,-4.51,0;.8679,.5078,0;.8679,-1.5035,0;6.0706,-3.5101,0;1.7358,0,0;1.7371,-1.0057,0;4.3356,-3.5048,0;;5.2047,-2.9998,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.51,-2.8829,0;-2.3796,-1.3816,0;-2.3798,-3.3867,0;-3.2494,-1.8854,0;5.2077,-1.9998,0;2.5985,1.5067,0;2.9695,-3.8707,0;3.4696,-3.0047,0;-1.5181,.8706,0;7.8086,-2.5206,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.5143,-1.8829,0;2.6037,-2.5046,0;-3.2539,-2.8905,0;-2.0156,.0031,0;-1.0206,1.7381,0;-2.3855,1.3681,0;5.197,-5.5102,0;6.4994,-4.7673,0;3.8991,-4.7593,0;.8679,1.0078,0;.8677,-2.0035,0;-1.0179,-2.7944,0;-1.3378,-3.3523,0;-2.7012,-.9987,0;-2.058,-.9987,0;-2.0571,-3.7686,0;-2.6991,-3.7714,0;-3.742,-1.971,0;-3.4202,-1.4155,0;5.7077,-2.0013,0;4.7077,-1.9982,0;5.2093,-1.4998,0;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;3.7197,-2.5717,0;2.1706,-2.7545,0;

Duplicates CHEMBL5185048

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185048.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185048.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185048.sdf

Formula	C₂₄H₂₄F₃N₅O
MW	455.49
InChIKey	KUBGCTZZRWSNPA-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	5.28478
PSA	74.07
MR	123.514
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.96909
PM7_Total_Energy_ev	-5893.86587
PM7_Electronic_Energy_ev	-49917.25499
PM7_Dipole_Debye	5.99045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-1.586
PM7_COSMO_Area_square_ang	444.04
PM7_COSMO_Volue_cubic_ang	528.79
PM7_Electron_Affinity_ev	1.586
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	7.383
PM7_Global_Hardness_ev	3.6915
PM7_Global_Softness_ev	0.27089259108763375
PM7_Chemical_Potential_ev	-5.2775
PM7_Electronigativity_ev	5.2775
PM7_Back_Donation_Energy_ev	-0.922875
PM7_Electrophilicity_ev	3.7724510700257348
OPENEYE_Name	2-methyl-3-[(1~{R})-1-[[4-methyl-7-morpholino-6-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]benzonitrile
SMILES	C(#N)c1cccc(c1C)C(C)Nc2c3cc(c(cc3c(nn2)C)C(F)(F)F)N4CCOCC4
Canonical_SMILES	N#Cc1cccc(c1C)[C@H](Nc1nnc(c2c1cc(N1CCOCC1)c(c2)C(F)(F)F)C)C
InChI	1/C24H24F3N5O/c1-14-17(13-28)5-4-6-18(14)15(2)29-23-20-12-22(32-7-9-33-10-8-32)21(24(25,26)27)11-19(20)16(3)30-31-23/h4-6,11-12,15H,7-10H2,1-3H3,(H,29,31)/f/h29H
InChI_3D	1S/C24H24F3N5O/c1-14-17(13-28)5-4-6-18(14)15(2)29-23-20-12-22(32-7-9-33-10-8-32)21(24(25,26)27)11-19(20)16(3)30-31-23/h4-6,11-12,15H,7-10H2,1-3H3,(H,29,31)/t15-/m1/s1
AuxInfo	1/1/N:20,22,21,2,3,4,16,17,18,19,5,6,1,12,23,14,7,10,8,9,11,13,15,24,31,32,33,25,29,26,27,28,30/E:(7,8)(9,10)(25,26,27)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1s3;d5;d6s8;d4;s5;d7s10;s6d11;s8;s9;;;s16;s17;s12;s14;;s10s22;s11;t1;d14;d15s26;s13s16s17;s15s23;s18s19;s24;s24;s24;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s29;/rC:6.9396,-3.0154,0;5.1985,-5.0102,0;6.0675,-4.5153,0;4.3325,-4.51,0;.8679,.5078,0;.8679,-1.5035,0;6.0706,-3.5101,0;1.7358,0,0;1.7371,-1.0057,0;4.3356,-3.5048,0;;5.2047,-2.9998,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.51,-2.8829,0;-2.3796,-1.3816,0;-2.3798,-3.3867,0;-3.2494,-1.8854,0;5.2077,-1.9998,0;2.5985,1.5067,0;2.9695,-3.8707,0;3.4696,-3.0047,0;-1.5181,.8706,0;7.8086,-2.5206,0;3.4735,.0022,0;3.4748,-1.0035,0;-1.5143,-1.8829,0;2.6037,-2.5046,0;-3.2539,-2.8905,0;-2.0156,.0031,0;-1.0206,1.7381,0;-2.3855,1.3681,0;5.197,-5.5102,0;6.4994,-4.7673,0;3.8991,-4.7593,0;.8679,1.0078,0;.8677,-2.0035,0;-1.0179,-2.7944,0;-1.3378,-3.3523,0;-2.7012,-.9987,0;-2.058,-.9987,0;-2.0571,-3.7686,0;-2.6991,-3.7714,0;-3.742,-1.971,0;-3.4202,-1.4155,0;5.7077,-2.0013,0;4.7077,-1.9982,0;5.2093,-1.4998,0;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;3.7197,-2.5717,0;2.1706,-2.7545,0;
Duplicates	CHEMBL5185048
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185048.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185048.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185048.sdf