CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15396_p7 (12436)

Formula C₂₉H₂₈F₃N₆O

MW 533.58

InChIKey SLIVDYMORZGPLW-KGLUAKTKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.33

logP 4.619

PSA 66.97

MR 151.063

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.54598

PM7_Total_Energy_ev -6740.12728

PM7_Electronic_Energy_ev -57460.5057

PM7_Dipole_Debye 26.14718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.677

PM7_LUMO_Energy_ev -4.119

PM7_COSMO_Area_square_ang 534.76

PM7_COSMO_Volue_cubic_ang 616.01

PM7_Electron_Affinity_ev 4.119

PM7_Ionization_Energy_ev 10.677

PM7_Energy_Gap_ev 6.558

PM7_Global_Hardness_ev 3.279

PM7_Global_Softness_ev 0.3049710277523635

PM7_Chemical_Potential_ev -7.398

PM7_Electronigativity_ev 7.398

PM7_Back_Donation_Energy_ev -0.81975

PM7_Electrophilicity_ev 8.345593778591034

OPENEYE_Name 4-methyl-~{N}-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide

SMILES C(#Cc1nnc2n1cccc2)c3cc(ccc3C)C(=O)Nc4ccc(c(c4)C(F)(F)F)C[NH+]5CCN(CC5)C

Canonical_SMILES CN1CC[NH+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1nnc2n1cccc2)C

InChI 1/C29H27F3N6O/c1-20-6-7-22(17-21(20)9-11-27-35-34-26-5-3-4-12-38(26)27)28(39)33-24-10-8-23(25(18-24)29(30,31)32)19-37-15-13-36(2)14-16-37/h3-8,10,12,17-18H,13-16,19H2,1-2H3,(H,33,39)/p+1/fC29H28F3N6O/h33,37H/q+1

InChI_3D 1S/C29H27F3N6O/c1-20-6-7-22(17-21(20)9-11-27-35-34-26-5-3-4-12-38(26)27)28(39)33-24-10-8-23(25(18-24)29(30,31)32)19-37-15-13-36(2)14-16-37/h3-8,10,12,17-18H,13-16,19H2,1-2H3,(H,33,39)/p+1

AuxInfo 1/1/N:26,27,18,19,17,4,3,5,1,6,2,20,22,23,24,25,7,8,28,12,9,11,13,15,14,16,10,21,29,37,38,39,35,31,30,33,34,32,36/E:(13,14)(15,16)(30,31,32)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;s1s7;s2;s3d7;s4d9;s5;s8d13;s6d8;;s16;d17;s18;d19;s11;;;s22;s23;s12;;s13;s14;d10;d16s30;s10s16s20;s22s23s27;s24s25s28;s15s21;d21;s29;s29;s29;s3;s4;s5;s6;s7;s8;s17;s18;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s35;s34;/rC:3.3119,3.2189,0;3.0029,2.2678,0;4.2321,6.0797,0;4.9069,5.3346,0;.5602,8.8394,0;1.235,8.0944,0;2.9462,4.915,0;2.521,9.2591,0;3.6209,4.1699,0;2.6938,1.3168,0;3.2552,5.8661,0;4.6047,4.376,0;.8693,9.7905,0;1.8462,10.0041,0;2.2188,8.3004,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;2.5839,6.6073,0;-3.0957,11.7284,0;-2.8626,13.4475,0;-2.0997,11.5933,0;-1.8666,13.3124,0;5.276,3.6348,0;-4.4632,12.7892,0;-.3055,11.0876,0;2.1511,10.9565,0;3.2858,.5022,0;2.6938,-.3126,0;1.736,1.0058,0;-3.4722,12.6548,0;-1.4803,12.3847,0;2.8901,7.5592,0;1.6063,6.3965,0;3.1035,10.6516,0;1.1987,11.2614,0;2.4559,11.9089,0;4.3846,6.5559,0;5.3954,5.4415,0;.0713,8.7347,0;1.0805,7.6188,0;2.4572,4.8103,0;3.0095,9.3659,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;-3.5845,11.623,0;-3.0763,11.2288,0;-2.7108,13.9239,0;-3.3056,13.6792,0;-2.2529,11.1173,0;-1.658,11.359,0;-1.3785,13.4206,0;-1.8874,13.812,0;5.6466,3.9704,0;4.9054,3.2991,0;5.6117,3.2642,0;-4.396,13.2846,0;-4.5304,12.2937,0;-4.9586,12.8563,0;.0651,11.4232,0;-.6761,10.7519,0;3.3789,7.6646,0;-1.0581,12.6525,0;

Duplicates DB15396_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15396_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15396_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15396_p7.sdf

Formula	C₂₉H₂₈F₃N₆O
MW	533.58
InChIKey	SLIVDYMORZGPLW-KGLUAKTKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.33
logP	4.619
PSA	66.97
MR	151.063
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.54598
PM7_Total_Energy_ev	-6740.12728
PM7_Electronic_Energy_ev	-57460.5057
PM7_Dipole_Debye	26.14718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.677
PM7_LUMO_Energy_ev	-4.119
PM7_COSMO_Area_square_ang	534.76
PM7_COSMO_Volue_cubic_ang	616.01
PM7_Electron_Affinity_ev	4.119
PM7_Ionization_Energy_ev	10.677
PM7_Energy_Gap_ev	6.558
PM7_Global_Hardness_ev	3.279
PM7_Global_Softness_ev	0.3049710277523635
PM7_Chemical_Potential_ev	-7.398
PM7_Electronigativity_ev	7.398
PM7_Back_Donation_Energy_ev	-0.81975
PM7_Electrophilicity_ev	8.345593778591034
OPENEYE_Name	4-methyl-~{N}-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
SMILES	C(#Cc1nnc2n1cccc2)c3cc(ccc3C)C(=O)Nc4ccc(c(c4)C(F)(F)F)C[NH+]5CCN(CC5)C
Canonical_SMILES	CN1CC[NH+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1nnc2n1cccc2)C
InChI	1/C29H27F3N6O/c1-20-6-7-22(17-21(20)9-11-27-35-34-26-5-3-4-12-38(26)27)28(39)33-24-10-8-23(25(18-24)29(30,31)32)19-37-15-13-36(2)14-16-37/h3-8,10,12,17-18H,13-16,19H2,1-2H3,(H,33,39)/p+1/fC29H28F3N6O/h33,37H/q+1
InChI_3D	1S/C29H27F3N6O/c1-20-6-7-22(17-21(20)9-11-27-35-34-26-5-3-4-12-38(26)27)28(39)33-24-10-8-23(25(18-24)29(30,31)32)19-37-15-13-36(2)14-16-37/h3-8,10,12,17-18H,13-16,19H2,1-2H3,(H,33,39)/p+1
AuxInfo	1/1/N:26,27,18,19,17,4,3,5,1,6,2,20,22,23,24,25,7,8,28,12,9,11,13,15,14,16,10,21,29,37,38,39,35,31,30,33,34,32,36/E:(13,14)(15,16)(30,31,32)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;s1s7;s2;s3d7;s4d9;s5;s8d13;s6d8;;s16;d17;s18;d19;s11;;;s22;s23;s12;;s13;s14;d10;d16s30;s10s16s20;s22s23s27;s24s25s28;s15s21;d21;s29;s29;s29;s3;s4;s5;s6;s7;s8;s17;s18;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s35;s34;/rC:3.3119,3.2189,0;3.0029,2.2678,0;4.2321,6.0797,0;4.9069,5.3346,0;.5602,8.8394,0;1.235,8.0944,0;2.9462,4.915,0;2.521,9.2591,0;3.6209,4.1699,0;2.6938,1.3168,0;3.2552,5.8661,0;4.6047,4.376,0;.8693,9.7905,0;1.8462,10.0041,0;2.2188,8.3004,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;2.5839,6.6073,0;-3.0957,11.7284,0;-2.8626,13.4475,0;-2.0997,11.5933,0;-1.8666,13.3124,0;5.276,3.6348,0;-4.4632,12.7892,0;-.3055,11.0876,0;2.1511,10.9565,0;3.2858,.5022,0;2.6938,-.3126,0;1.736,1.0058,0;-3.4722,12.6548,0;-1.4803,12.3847,0;2.8901,7.5592,0;1.6063,6.3965,0;3.1035,10.6516,0;1.1987,11.2614,0;2.4559,11.9089,0;4.3846,6.5559,0;5.3954,5.4415,0;.0713,8.7347,0;1.0805,7.6188,0;2.4572,4.8103,0;3.0095,9.3659,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;-3.5845,11.623,0;-3.0763,11.2288,0;-2.7108,13.9239,0;-3.3056,13.6792,0;-2.2529,11.1173,0;-1.658,11.359,0;-1.3785,13.4206,0;-1.8874,13.812,0;5.6466,3.9704,0;4.9054,3.2991,0;5.6117,3.2642,0;-4.396,13.2846,0;-4.5304,12.2937,0;-4.9586,12.8563,0;.0651,11.4232,0;-.6761,10.7519,0;3.3789,7.6646,0;-1.0581,12.6525,0;
Duplicates	DB15396_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15396_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15396_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15396_p7.sdf