CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186886_s0_p7 (2528770)

Formula C₂₄H₂₄F₃N₄O

MW 441.48

InChIKey LJAMLLWQIXHLCP-CDJUZLOQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 3.447

PSA 50.53

MR 116.49

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.37902

PM7_Total_Energy_ev -5700.89436

PM7_Electronic_Energy_ev -48380.02596

PM7_Dipole_Debye 5.582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.3

PM7_LUMO_Energy_ev -4.527

PM7_COSMO_Area_square_ang 414.16

PM7_COSMO_Volue_cubic_ang 529.11

PM7_Electron_Affinity_ev 4.527

PM7_Ionization_Energy_ev 12.3

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -8.4135

PM7_Electronigativity_ev 8.4135

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 9.106777595522964

OPENEYE_Name (~{R})-cyclopropyl-[(1~{R})-2-(~{N}-methylanilino)-2-oxo-1-pyrimidin-5-yl-ethyl]-[[3-(trifluoromethyl)phenyl]methyl]ammonium

SMILES c1ccc(cc1)N(C(=O)C(c2cncnc2)[NH+](C3CC3)Cc4cccc(c4)C(F)(F)F)C

Canonical_SMILES O=C(N(c1ccccc1)C)[C@H]([N@@H+](C1CC1)Cc1cccc(c1)C(F)(F)F)c1cncnc1

InChI 1/C24H23F3N4O/c1-30(20-8-3-2-4-9-20)23(32)22(18-13-28-16-29-14-18)31(21-10-11-21)15-17-6-5-7-19(12-17)24(25,26)27/h2-9,12-14,16,21-22H,10-11,15H2,1H3/p+1/fC24H24F3N4O/h31H/q+1

InChI_3D 1S/C24H23F3N4O/c1-30(20-8-3-2-4-9-20)23(32)22(18-13-28-16-29-14-18)31(21-10-11-21)15-17-6-5-7-19(12-17)24(25,26)27/h2-9,12-14,16,21-22H,10-11,15H2,1H3/p+1/t22-/m1/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,18,19,9,10,11,22,12,13,15,14,16,20,23,17,24,30,31,32,25,26,27,28,29/E:(3,4)(8,9)(10,11)(13,14)(25,26,27)(28,29)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;;;s5d9;d6s9;d10s11;d7s8;;;s18;s18s19;;s13;s15s17;s14;s10d12;d11s12;s16s17s21;s20s22s23;d17;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s28;/rC:-6.5004,-2.7642,0;-6.5047,-1.7642,0;-5.6351,-3.2655,0;1.4943,-4.3363,0;.9893,-3.4732,0;.9941,-5.2083,0;-5.6348,-1.2604,0;-4.7653,-2.7617,0;-.5109,-4.345,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.0107,-3.4731,0;-.011,-5.2171,0;;-4.7607,-1.7566,0;-2.3797,-1.3783,0;-2.1842,-3.5608,0;-3.1693,-3.3888,0;-2.5275,-2.6195,0;-3.2478,.1205,0;-.5119,-2.6078,0;-1.5143,-.8771,0;-.5085,-6.0845,0;.8674,1.5126,0;1.7348,0,0;-3.2464,-.8795,0;-1.0131,-1.7424,0;-2.3783,-2.3783,0;.3589,-6.582,0;-1.376,-5.587,0;-1.0061,-6.9519,0;-6.933,-3.0148,0;-6.9384,-1.5154,0;-5.6351,-3.7655,0;1.9943,-4.3342,0;1.2381,-3.0394,0;1.2466,-5.6398,0;-5.637,-.7604,0;-4.3326,-3.0124,0;-1.0109,-4.345,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-2.1835,-4.0608,0;-1.6919,-3.4734,0;-3.6029,-3.1399,0;-3.3393,-3.859,0;-2.8497,-2.2372,0;-3.7478,.1198,0;-2.7478,.1212,0;-3.2485,.6205,0;-.0793,-2.3572,0;-.9446,-2.8584,0;-1.7649,-.4444,0;-.5805,-1.4918,0;

Duplicates CHEMBL5186886_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186886_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186886_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186886_s0_p7.sdf

Formula	C₂₄H₂₄F₃N₄O
MW	441.48
InChIKey	LJAMLLWQIXHLCP-CDJUZLOQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	3.447
PSA	50.53
MR	116.49
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.37902
PM7_Total_Energy_ev	-5700.89436
PM7_Electronic_Energy_ev	-48380.02596
PM7_Dipole_Debye	5.582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.3
PM7_LUMO_Energy_ev	-4.527
PM7_COSMO_Area_square_ang	414.16
PM7_COSMO_Volue_cubic_ang	529.11
PM7_Electron_Affinity_ev	4.527
PM7_Ionization_Energy_ev	12.3
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-8.4135
PM7_Electronigativity_ev	8.4135
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	9.106777595522964
OPENEYE_Name	(~{R})-cyclopropyl-[(1~{R})-2-(~{N}-methylanilino)-2-oxo-1-pyrimidin-5-yl-ethyl]-[[3-(trifluoromethyl)phenyl]methyl]ammonium
SMILES	c1ccc(cc1)N(C(=O)C(c2cncnc2)[NH+](C3CC3)Cc4cccc(c4)C(F)(F)F)C
Canonical_SMILES	O=C(N(c1ccccc1)C)[C@H]([N@@H+](C1CC1)Cc1cccc(c1)C(F)(F)F)c1cncnc1
InChI	1/C24H23F3N4O/c1-30(20-8-3-2-4-9-20)23(32)22(18-13-28-16-29-14-18)31(21-10-11-21)15-17-6-5-7-19(12-17)24(25,26)27/h2-9,12-14,16,21-22H,10-11,15H2,1H3/p+1/fC24H24F3N4O/h31H/q+1
InChI_3D	1S/C24H23F3N4O/c1-30(20-8-3-2-4-9-20)23(32)22(18-13-28-16-29-14-18)31(21-10-11-21)15-17-6-5-7-19(12-17)24(25,26)27/h2-9,12-14,16,21-22H,10-11,15H2,1H3/p+1/t22-/m1/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,18,19,9,10,11,22,12,13,15,14,16,20,23,17,24,30,31,32,25,26,27,28,29/E:(3,4)(8,9)(10,11)(13,14)(25,26,27)(28,29)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;;;s5d9;d6s9;d10s11;d7s8;;;s18;s18s19;;s13;s15s17;s14;s10d12;d11s12;s16s17s21;s20s22s23;d17;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s28;/rC:-6.5004,-2.7642,0;-6.5047,-1.7642,0;-5.6351,-3.2655,0;1.4943,-4.3363,0;.9893,-3.4732,0;.9941,-5.2083,0;-5.6348,-1.2604,0;-4.7653,-2.7617,0;-.5109,-4.345,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.0107,-3.4731,0;-.011,-5.2171,0;;-4.7607,-1.7566,0;-2.3797,-1.3783,0;-2.1842,-3.5608,0;-3.1693,-3.3888,0;-2.5275,-2.6195,0;-3.2478,.1205,0;-.5119,-2.6078,0;-1.5143,-.8771,0;-.5085,-6.0845,0;.8674,1.5126,0;1.7348,0,0;-3.2464,-.8795,0;-1.0131,-1.7424,0;-2.3783,-2.3783,0;.3589,-6.582,0;-1.376,-5.587,0;-1.0061,-6.9519,0;-6.933,-3.0148,0;-6.9384,-1.5154,0;-5.6351,-3.7655,0;1.9943,-4.3342,0;1.2381,-3.0394,0;1.2466,-5.6398,0;-5.637,-.7604,0;-4.3326,-3.0124,0;-1.0109,-4.345,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-2.1835,-4.0608,0;-1.6919,-3.4734,0;-3.6029,-3.1399,0;-3.3393,-3.859,0;-2.8497,-2.2372,0;-3.7478,.1198,0;-2.7478,.1212,0;-3.2485,.6205,0;-.0793,-2.3572,0;-.9446,-2.8584,0;-1.7649,-.4444,0;-.5805,-1.4918,0;
Duplicates	CHEMBL5186886_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186886_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186886_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186886_s0_p7.sdf