CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194461_s0_t0 (2537073)

Formula C₂₃H₁₉F₄N₇O

MW 485.45

InChIKey KTFWJJWPRSLFQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 4.2709

PSA 92.59

MR 117.09

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.79549

PM7_Total_Energy_ev -6540.09429

PM7_Electronic_Energy_ev -56811.98371

PM7_Dipole_Debye 5.9216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.956

PM7_LUMO_Energy_ev -1.304

PM7_COSMO_Area_square_ang 410.91

PM7_COSMO_Volue_cubic_ang 539.38

PM7_Electron_Affinity_ev 1.304

PM7_Ionization_Energy_ev 9.956

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -5.63

PM7_Electronigativity_ev 5.63

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 3.663534442903375

OPENEYE_Name ~{N}-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-~{N}-[(~{R})-[1-(o-tolyl)-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl]-pyrimidin-5-yl-methyl]acetamide

SMILES c1ccc(c(c1)C)[n+]2c([n-]nn2)C(c3cncnc3)N(C(=O)C)Cc4cc(ccc4F)C(F)(F)F

Canonical_SMILES CC(=O)N([C@@H](c1[nH]nnn1c1ccccc1C)c1cncnc1)Cc1cc(ccc1F)C(F)(F)F

InChI 1/C23H19F4N7O/c1-14-5-3-4-6-20(14)34-22(30-31-32-34)21(17-10-28-13-29-11-17)33(15(2)35)12-16-9-18(23(25,26)27)7-8-19(16)24/h3-11,13,21H,12H2,1-2H3

InChI_3D 1S/C23H20F4N7O/c1-14-5-3-4-6-20(14)34-22(30-31-32-34)21(17-10-28-13-29-11-17)33(15(2)35)12-16-9-18(23(25,26)27)7-8-19(16)24/h3-11,13,21H,12H2,1-2H3,(H,30,31,32)/t21-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,5,4,6,7,8,9,21,10,12,18,13,14,11,16,15,22,17,23,32,33,34,35,25,26,24,27,28,30,29,31/E:(10,11)(25,26,27)(28,29)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN-NNNNN+NOFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;;s4d7;d3;s7;d8s9;d5s12;s6d13;;;s12;s18;s13;s14s17;s11;s17;s8d10;d9s10;s24;d27;s15d17s28;s18s21s22;d18;s16;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:-4.5687,1.5987,0;-3.6166,1.2927,0;-5.3136,.9315,0;-3.3773,-5.8682,0;-3.4073,.3096,0;-3.8836,-4.9999,0;-1.8785,-4.9942,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3772,-5.861,0;-5.1043,-.0517,0;-2.3848,-4.1259,0;;-4.1501,-.3676,0;-3.39,-4.1243,0;-3.0287,-1.7542,0;-.0131,-1.741,0;-5.8492,-.7188,0;.4881,-2.6064,0;-1.5119,-2.6091,0;-1.5143,-.8771,0;-1.8735,-6.7249,0;-3.1287,-2.7492,0;.8674,1.5126,0;1.7348,0,0;-4.108,-2.9592,0;-4.6125,-2.0938,0;-3.9419,-1.3457,0;-1.0131,-1.7424,0;.4857,-.8743,0;-3.8937,-3.2605,0;-1.0097,-6.2211,0;-2.7374,-7.2286,0;-1.3698,-7.5887,0;-4.6728,2.0878,0;-3.2456,1.6279,0;-5.7889,1.0866,0;-3.6247,-6.3027,0;-2.9313,.1566,0;-4.3836,-5.0035,0;-1.3785,-4.9928,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-6.1828,-.3463,0;-5.5157,-1.0913,0;-6.2217,-1.0524,0;.9207,-2.3558,0;.0554,-2.857,0;.7387,-3.039,0;-1.9453,-2.3597,0;-1.0786,-2.8585,0;-1.7649,-.4444,0;

Duplicates CHEMBL5194461_s0_t0;CHEMBL5194461_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194461_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194461_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194461_s0_t0.sdf

Formula	C₂₃H₁₉F₄N₇O
MW	485.45
InChIKey	KTFWJJWPRSLFQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	4.2709
PSA	92.59
MR	117.09
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.79549
PM7_Total_Energy_ev	-6540.09429
PM7_Electronic_Energy_ev	-56811.98371
PM7_Dipole_Debye	5.9216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.956
PM7_LUMO_Energy_ev	-1.304
PM7_COSMO_Area_square_ang	410.91
PM7_COSMO_Volue_cubic_ang	539.38
PM7_Electron_Affinity_ev	1.304
PM7_Ionization_Energy_ev	9.956
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-5.63
PM7_Electronigativity_ev	5.63
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	3.663534442903375
OPENEYE_Name	~{N}-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-~{N}-[(~{R})-[1-(o-tolyl)-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl]-pyrimidin-5-yl-methyl]acetamide
SMILES	c1ccc(c(c1)C)[n+]2c([n-]nn2)C(c3cncnc3)N(C(=O)C)Cc4cc(ccc4F)C(F)(F)F
Canonical_SMILES	CC(=O)N([C@@H](c1[nH]nnn1c1ccccc1C)c1cncnc1)Cc1cc(ccc1F)C(F)(F)F
InChI	1/C23H19F4N7O/c1-14-5-3-4-6-20(14)34-22(30-31-32-34)21(17-10-28-13-29-11-17)33(15(2)35)12-16-9-18(23(25,26)27)7-8-19(16)24/h3-11,13,21H,12H2,1-2H3
InChI_3D	1S/C23H20F4N7O/c1-14-5-3-4-6-20(14)34-22(30-31-32-34)21(17-10-28-13-29-11-17)33(15(2)35)12-16-9-18(23(25,26)27)7-8-19(16)24/h3-11,13,21H,12H2,1-2H3,(H,30,31,32)/t21-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,5,4,6,7,8,9,21,10,12,18,13,14,11,16,15,22,17,23,32,33,34,35,25,26,24,27,28,30,29,31/E:(10,11)(25,26,27)(28,29)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN-NNNNN+NOFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;;s4d7;d3;s7;d8s9;d5s12;s6d13;;;s12;s18;s13;s14s17;s11;s17;s8d10;d9s10;s24;d27;s15d17s28;s18s21s22;d18;s16;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:-4.5687,1.5987,0;-3.6166,1.2927,0;-5.3136,.9315,0;-3.3773,-5.8682,0;-3.4073,.3096,0;-3.8836,-4.9999,0;-1.8785,-4.9942,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3772,-5.861,0;-5.1043,-.0517,0;-2.3848,-4.1259,0;;-4.1501,-.3676,0;-3.39,-4.1243,0;-3.0287,-1.7542,0;-.0131,-1.741,0;-5.8492,-.7188,0;.4881,-2.6064,0;-1.5119,-2.6091,0;-1.5143,-.8771,0;-1.8735,-6.7249,0;-3.1287,-2.7492,0;.8674,1.5126,0;1.7348,0,0;-4.108,-2.9592,0;-4.6125,-2.0938,0;-3.9419,-1.3457,0;-1.0131,-1.7424,0;.4857,-.8743,0;-3.8937,-3.2605,0;-1.0097,-6.2211,0;-2.7374,-7.2286,0;-1.3698,-7.5887,0;-4.6728,2.0878,0;-3.2456,1.6279,0;-5.7889,1.0866,0;-3.6247,-6.3027,0;-2.9313,.1566,0;-4.3836,-5.0035,0;-1.3785,-4.9928,0;-.4337,1.2538,0;.8674,-.9976,0;2.1685,1.2538,0;-6.1828,-.3463,0;-5.5157,-1.0913,0;-6.2217,-1.0524,0;.9207,-2.3558,0;.0554,-2.857,0;.7387,-3.039,0;-1.9453,-2.3597,0;-1.0786,-2.8585,0;-1.7649,-.4444,0;
Duplicates	CHEMBL5194461_s0_t0;CHEMBL5194461_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194461_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194461_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194461_s0_t0.sdf