CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186886_s0_p0 (2528769)

Formula C₂₄H₂₃F₃N₄O

MW 440.47

InChIKey LJAMLLWQIXHLCP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 4.8641

PSA 49.33

MR 115.232

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.75216

PM7_Total_Energy_ev -5693.64057

PM7_Electronic_Energy_ev -47835.70793

PM7_Dipole_Debye 4.89049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 415.71

PM7_COSMO_Volue_cubic_ang 523.03

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 2.9957262728031475

OPENEYE_Name (2~{R})-2-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-~{N}-methyl-~{N}-phenyl-2-pyrimidin-5-yl-acetamide

SMILES c1ccc(cc1)N(C(=O)C(c2cncnc2)N(C3CC3)Cc4cccc(c4)C(F)(F)F)C

Canonical_SMILES O=C(N(c1ccccc1)C)[C@H](N(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

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/t22-/m1/s1

AuxInfo 1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.2516,2.8809,0;-4.1184,2.3822,0;-2.3834,2.3846,0;-2.0058,-5.2109,0;-1.5108,-4.3419,0;-3.011,-5.2137,0;-4.117,1.377,0;-2.382,1.3794,0;-3.0159,-3.4787,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.0107,-3.4759,0;-3.5212,-4.3476,0;;-3.2488,.8705,0;-2.3797,-1.3783,0;.1629,-2.7273,0;.9283,-2.0838,0;-.0131,-1.741,0;-4.1117,-1.3807,0;-1.5119,-2.6091,0;-1.5143,-.8771,0;-4.5212,-4.3505,0;.8674,1.5126,0;1.7348,0,0;-3.2464,-.8795,0;-1.0131,-1.7424,0;-2.3783,-2.3783,0;-4.5183,-5.3505,0;-4.524,-3.3505,0;-5.5212,-4.3533,0;-3.2523,3.3809,0;-4.5514,2.6322,0;-1.9511,2.6358,0;-1.754,-5.6428,0;-1.0108,-4.3405,0;-3.2585,-5.6482,0;-4.5504,1.1277,0;-1.9479,1.1313,0;-3.2659,-3.0457,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;.4135,-3.16,0;-.3066,-2.8992,0;1.1782,-1.6507,0;1.3115,-2.4049,0;.0734,-1.2486,0;-4.3623,-.948,0;-4.5444,-1.6313,0;-3.8611,-1.8134,0;-1.9453,-2.3597,0;-1.0786,-2.8585,0;-1.7649,-.4444,0;

Duplicates CHEMBL5186886_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186886_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186886_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186886_s0_p0.sdf

Formula	C₂₄H₂₃F₃N₄O
MW	440.47
InChIKey	LJAMLLWQIXHLCP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	4.8641
PSA	49.33
MR	115.232
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.75216
PM7_Total_Energy_ev	-5693.64057
PM7_Electronic_Energy_ev	-47835.70793
PM7_Dipole_Debye	4.89049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	415.71
PM7_COSMO_Volue_cubic_ang	523.03
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	2.9957262728031475
OPENEYE_Name	(2~{R})-2-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-~{N}-methyl-~{N}-phenyl-2-pyrimidin-5-yl-acetamide
SMILES	c1ccc(cc1)N(C(=O)C(c2cncnc2)N(C3CC3)Cc4cccc(c4)C(F)(F)F)C
Canonical_SMILES	O=C(N(c1ccccc1)C)[C@H](N(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
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/t22-/m1/s1
AuxInfo	1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.2516,2.8809,0;-4.1184,2.3822,0;-2.3834,2.3846,0;-2.0058,-5.2109,0;-1.5108,-4.3419,0;-3.011,-5.2137,0;-4.117,1.377,0;-2.382,1.3794,0;-3.0159,-3.4787,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.0107,-3.4759,0;-3.5212,-4.3476,0;;-3.2488,.8705,0;-2.3797,-1.3783,0;.1629,-2.7273,0;.9283,-2.0838,0;-.0131,-1.741,0;-4.1117,-1.3807,0;-1.5119,-2.6091,0;-1.5143,-.8771,0;-4.5212,-4.3505,0;.8674,1.5126,0;1.7348,0,0;-3.2464,-.8795,0;-1.0131,-1.7424,0;-2.3783,-2.3783,0;-4.5183,-5.3505,0;-4.524,-3.3505,0;-5.5212,-4.3533,0;-3.2523,3.3809,0;-4.5514,2.6322,0;-1.9511,2.6358,0;-1.754,-5.6428,0;-1.0108,-4.3405,0;-3.2585,-5.6482,0;-4.5504,1.1277,0;-1.9479,1.1313,0;-3.2659,-3.0457,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;.4135,-3.16,0;-.3066,-2.8992,0;1.1782,-1.6507,0;1.3115,-2.4049,0;.0734,-1.2486,0;-4.3623,-.948,0;-4.5444,-1.6313,0;-3.8611,-1.8134,0;-1.9453,-2.3597,0;-1.0786,-2.8585,0;-1.7649,-.4444,0;
Duplicates	CHEMBL5186886_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186886_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186886_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186886_s0_p0.sdf