CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12323 (10078)

Formula C₂₇H₂₁F₃N₈O

MW 530.52

InChIKey DUPWHXBITIZIKZ-YESWCKIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.14

logP 5.8968

PSA 110.51

MR 138.872

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.17132

PM7_Total_Energy_ev -6780.53462

PM7_Electronic_Energy_ev -60956.27367

PM7_Dipole_Debye 8.60993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -1.697

PM7_COSMO_Area_square_ang 478.26

PM7_COSMO_Volue_cubic_ang 594.59

PM7_Electron_Affinity_ev 1.697

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -5.37

PM7_Electronigativity_ev 5.37

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 3.9255240947454397

OPENEYE_Name 4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide

SMILES c1cc(c(cc1C(=O)Nc2cc(cc(c2)n3cc(nc3)C)C(F)(F)F)Nc4nccc(n4)c5cnccn5)C

Canonical_SMILES Cc1ncn(c1)c1cc(NC(=O)c2ccc(c(c2)Nc2nccc(n2)c2nccnc2)C)cc(c1)C(F)(F)F

InChI 1/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)/f/h35,37H

InChI_3D 1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)

AuxInfo 1/1/N:25,26,2,1,3,8,9,10,4,6,5,7,11,12,13,15,22,14,16,19,17,20,18,21,24,23,27,37,38,39,28,29,30,31,35,32,34,33,36/E:(28,29,30)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;;d9;;;;s1d4;s2;d5s6;s5d7;s4d15;d6s7;s3;s11s20;d12;;s14;s15;s22;s16;s9d11;s10d21;s8d23;d13s22;d20s23;s12s13s17;s18s23;s19s24;d24;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s34;s35;/rC:2.611,4.513,0;3.477,4.013,0;;1.7391,3.0128,0;-1.718,7.0382,0;-.8569,5.5319,0;.0171,7.0306,0;0,1.0051,0;.8762,-3.5025,0;.0043,-3.0025,0;1.7393,-1.9976,0;-.0385,9.1241,0;-1.6581,9.1313,0;1.742,4.018,0;3.4741,3.0078,0;-1.7252,6.0382,0;-.8512,7.537,0;2.6052,2.5026,0;.0187,6.0255,0;.8674,-.4976,0;.8674,-1.4976,0;-.3408,10.0774,0;1.7348,1.0051,0;.8782,4.5217,0;4.3402,2.5078,0;.2516,10.883,0;-2.5942,5.5433,0;1.7394,-2.9976,0;-.0044,-1.9976,0;.8674,1.5126,0;-1.3422,10.0818,0;1.7348,0,0;-.8483,8.537,0;2.6023,1.5026,0;.8825,5.5217,0;.01,4.0255,0;-3.0891,6.4122,0;-2.0992,4.6743,0;-3.4631,5.0483,0;2.6124,5.013,0;3.9104,4.2624,0;-.4327,-.2506,0;1.3047,2.7653,0;-2.1499,7.2901,0;-.8605,5.0319,0;.4505,7.28,0;-.4337,1.2538,0;.8784,-4.0025,0;-.4272,-3.255,0;2.1719,-1.747,0;.4364,8.9677,0;-2.1345,8.9795,0;4.5901,2.9409,0;4.0902,2.0748,0;4.7732,2.2579,0;-.1512,11.1792,0;.6544,10.5868,0;.5478,11.2858,0;3.0346,1.2513,0;1.3166,5.7699,0;

Duplicates DB12323

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12323.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12323.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12323.sdf

Formula	C₂₇H₂₁F₃N₈O
MW	530.52
InChIKey	DUPWHXBITIZIKZ-YESWCKIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.14
logP	5.8968
PSA	110.51
MR	138.872
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.17132
PM7_Total_Energy_ev	-6780.53462
PM7_Electronic_Energy_ev	-60956.27367
PM7_Dipole_Debye	8.60993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-1.697
PM7_COSMO_Area_square_ang	478.26
PM7_COSMO_Volue_cubic_ang	594.59
PM7_Electron_Affinity_ev	1.697
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-5.37
PM7_Electronigativity_ev	5.37
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	3.9255240947454397
OPENEYE_Name	4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzamide
SMILES	c1cc(c(cc1C(=O)Nc2cc(cc(c2)n3cc(nc3)C)C(F)(F)F)Nc4nccc(n4)c5cnccn5)C
Canonical_SMILES	Cc1ncn(c1)c1cc(NC(=O)c2ccc(c(c2)Nc2nccc(n2)c2nccnc2)C)cc(c1)C(F)(F)F
InChI	1/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)/f/h35,37H
InChI_3D	1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)
AuxInfo	1/1/N:25,26,2,1,3,8,9,10,4,6,5,7,11,12,13,15,22,14,16,19,17,20,18,21,24,23,27,37,38,39,28,29,30,31,35,32,34,33,36/E:(28,29,30)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;;d9;;;;s1d4;s2;d5s6;s5d7;s4d15;d6s7;s3;s11s20;d12;;s14;s15;s22;s16;s9d11;s10d21;s8d23;d13s22;d20s23;s12s13s17;s18s23;s19s24;d24;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s34;s35;/rC:2.611,4.513,0;3.477,4.013,0;;1.7391,3.0128,0;-1.718,7.0382,0;-.8569,5.5319,0;.0171,7.0306,0;0,1.0051,0;.8762,-3.5025,0;.0043,-3.0025,0;1.7393,-1.9976,0;-.0385,9.1241,0;-1.6581,9.1313,0;1.742,4.018,0;3.4741,3.0078,0;-1.7252,6.0382,0;-.8512,7.537,0;2.6052,2.5026,0;.0187,6.0255,0;.8674,-.4976,0;.8674,-1.4976,0;-.3408,10.0774,0;1.7348,1.0051,0;.8782,4.5217,0;4.3402,2.5078,0;.2516,10.883,0;-2.5942,5.5433,0;1.7394,-2.9976,0;-.0044,-1.9976,0;.8674,1.5126,0;-1.3422,10.0818,0;1.7348,0,0;-.8483,8.537,0;2.6023,1.5026,0;.8825,5.5217,0;.01,4.0255,0;-3.0891,6.4122,0;-2.0992,4.6743,0;-3.4631,5.0483,0;2.6124,5.013,0;3.9104,4.2624,0;-.4327,-.2506,0;1.3047,2.7653,0;-2.1499,7.2901,0;-.8605,5.0319,0;.4505,7.28,0;-.4337,1.2538,0;.8784,-4.0025,0;-.4272,-3.255,0;2.1719,-1.747,0;.4364,8.9677,0;-2.1345,8.9795,0;4.5901,2.9409,0;4.0902,2.0748,0;4.7732,2.2579,0;-.1512,11.1792,0;.6544,10.5868,0;.5478,11.2858,0;3.0346,1.2513,0;1.3166,5.7699,0;
Duplicates	DB12323
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12323.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12323.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12323.sdf