CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16081_p0 (12814)

Formula C₂₀H₁₈F₃N₇O₂

MW 445.41

InChIKey XPIHPLVWOUDMPF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 4.2394

PSA 98.89

MR 109.345

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.26329

PM7_Total_Energy_ev -5988.23482

PM7_Electronic_Energy_ev -43731.34568

PM7_Dipole_Debye 1.04819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 438.83

PM7_COSMO_Volue_cubic_ang 482.98

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -4.7245

PM7_Electronigativity_ev 4.7245

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 2.696737978736257

OPENEYE_Name 5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-~{N}-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide

SMILES c1cc(cc2c1n(cc2)C(=O)Nc3cc(n(n3)C)C(F)(F)F)Oc4cc(ncn4)CNC

Canonical_SMILES CNCc1ncnc(c1)Oc1ccc2c(c1)ccn2C(=O)Nc1nn(c(c1)C(F)(F)F)C

InChI 1/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31)/f/h27H

InChI_3D 1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31)

AuxInfo 1/1/N:18,17,2,1,3,7,4,5,6,19,8,9,12,11,10,13,14,15,16,20,30,31,32,27,21,22,26,23,25,24,28,29/E:(21,22,23)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s3s4;s1d9;s2d4;d5;d6;s6;s5;;;;s12;s13;d8s12;s8d15;d14;s7s10s16;s13s17s23;s14s16;s18s19;d16;s11s15;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s26;s27;/rC:.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;-1.7305,-2.0001,0;3.6997,4.2341,0;3.2858,.5023,0;.0057,-3.0027,0;1.736,-.0012,0;1.736,1.0058,0;;-1.7291,-3.0052,0;4.2881,5.0446,0;4.29,3.4269,0;-.8639,-1.5013,0;3.0028,2.268,0;6.0494,5.3271,0;-3.464,-5.0027,0;-2.5958,-3.504,0;3.9775,5.9951,0;-.8609,-3.5114,0;.0043,-1.9976,0;5.2423,3.7332,0;2.6938,1.3169,0;5.2415,4.7378,0;3.981,2.4759,0;-3.4626,-4.0027,0;2.3337,3.0111,0;-.8653,-.5013,0;4.9281,6.3057,0;3.027,5.6846,0;3.6669,6.9457,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;-2.1636,-1.7501,0;3.1997,4.2332,0;3.7858,.5023,0;.4398,-3.2508,0;5.7548,5.731,0;6.3441,4.9231,0;6.4534,5.6217,0;-3.964,-5.002,0;-2.964,-5.0034,0;-3.4647,-5.5027,0;-2.8452,-3.0706,0;-2.3465,-3.9373,0;4.3155,2.1043,0;-3.8952,-3.7521,0;

Duplicates DB16081_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16081_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16081_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16081_p0.sdf

Formula	C₂₀H₁₈F₃N₇O₂
MW	445.41
InChIKey	XPIHPLVWOUDMPF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	4.2394
PSA	98.89
MR	109.345
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.26329
PM7_Total_Energy_ev	-5988.23482
PM7_Electronic_Energy_ev	-43731.34568
PM7_Dipole_Debye	1.04819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	438.83
PM7_COSMO_Volue_cubic_ang	482.98
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-4.7245
PM7_Electronigativity_ev	4.7245
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	2.696737978736257
OPENEYE_Name	5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-~{N}-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide
SMILES	c1cc(cc2c1n(cc2)C(=O)Nc3cc(n(n3)C)C(F)(F)F)Oc4cc(ncn4)CNC
Canonical_SMILES	CNCc1ncnc(c1)Oc1ccc2c(c1)ccn2C(=O)Nc1nn(c(c1)C(F)(F)F)C
InChI	1/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31)/f/h27H
InChI_3D	1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31)
AuxInfo	1/1/N:18,17,2,1,3,7,4,5,6,19,8,9,12,11,10,13,14,15,16,20,30,31,32,27,21,22,26,23,25,24,28,29/E:(21,22,23)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s3s4;s1d9;s2d4;d5;d6;s6;s5;;;;s12;s13;d8s12;s8d15;d14;s7s10s16;s13s17s23;s14s16;s18s19;d16;s11s15;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s26;s27;/rC:.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;-1.7305,-2.0001,0;3.6997,4.2341,0;3.2858,.5023,0;.0057,-3.0027,0;1.736,-.0012,0;1.736,1.0058,0;;-1.7291,-3.0052,0;4.2881,5.0446,0;4.29,3.4269,0;-.8639,-1.5013,0;3.0028,2.268,0;6.0494,5.3271,0;-3.464,-5.0027,0;-2.5958,-3.504,0;3.9775,5.9951,0;-.8609,-3.5114,0;.0043,-1.9976,0;5.2423,3.7332,0;2.6938,1.3169,0;5.2415,4.7378,0;3.981,2.4759,0;-3.4626,-4.0027,0;2.3337,3.0111,0;-.8653,-.5013,0;4.9281,6.3057,0;3.027,5.6846,0;3.6669,6.9457,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;-2.1636,-1.7501,0;3.1997,4.2332,0;3.7858,.5023,0;.4398,-3.2508,0;5.7548,5.731,0;6.3441,4.9231,0;6.4534,5.6217,0;-3.964,-5.002,0;-2.964,-5.0034,0;-3.4647,-5.5027,0;-2.8452,-3.0706,0;-2.3465,-3.9373,0;4.3155,2.1043,0;-3.8952,-3.7521,0;
Duplicates	DB16081_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16081_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16081_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16081_p0.sdf