CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15396_p0 (12435)

Formula C₂₉H₂₇F₃N₆O

MW 532.57

InChIKey SLIVDYMORZGPLW-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.33

logP 4.4048

PSA 65.77

MR 150.1

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.76286

PM7_Total_Energy_ev -6733.08525

PM7_Electronic_Energy_ev -57183.81564

PM7_Dipole_Debye 4.24805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -1.193

PM7_COSMO_Area_square_ang 531.58

PM7_COSMO_Volue_cubic_ang 612.21

PM7_Electron_Affinity_ev 1.193

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 3.260912962470056

OPENEYE_Name 4-methyl-~{N}-[4-[(4-methylpiperazin-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)CN5CCN(CC5)C

Canonical_SMILES CN1CCN(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)/f/h33H

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)

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:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.6351,12.3676,0;-1.3493,13.5322,0;-1.9604,11.6226,0;-.6746,12.7872,0;5.276,3.6348,0;-2.9975,14.0599,0;-.3055,11.0876,0;2.1511,10.9565,0;3.2858,.5022,0;2.6938,-.3126,0;1.736,1.0058,0;-2.3262,13.3187,0;-.9768,11.8288,0;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;-3.0768,12.6019,0;-2.9422,11.973,0;-.9263,13.7988,0;-1.5388,13.9949,0;-2.3842,11.3573,0;-1.7735,11.1589,0;-.2315,12.5555,0;-.3687,13.1827,0;5.6466,3.9704,0;4.9054,3.2991,0;5.6117,3.2642,0;-2.6269,14.3955,0;-3.3681,13.7243,0;-3.3332,14.4305,0;.0651,11.4232,0;-.6761,10.7519,0;3.3789,7.6646,0;

Duplicates DB15396_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15396_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15396_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15396_p0.sdf

Formula	C₂₉H₂₇F₃N₆O
MW	532.57
InChIKey	SLIVDYMORZGPLW-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.33
logP	4.4048
PSA	65.77
MR	150.1
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.76286
PM7_Total_Energy_ev	-6733.08525
PM7_Electronic_Energy_ev	-57183.81564
PM7_Dipole_Debye	4.24805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-1.193
PM7_COSMO_Area_square_ang	531.58
PM7_COSMO_Volue_cubic_ang	612.21
PM7_Electron_Affinity_ev	1.193
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	3.260912962470056
OPENEYE_Name	4-methyl-~{N}-[4-[(4-methylpiperazin-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)CN5CCN(CC5)C
Canonical_SMILES	CN1CCN(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)/f/h33H
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)
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:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.6351,12.3676,0;-1.3493,13.5322,0;-1.9604,11.6226,0;-.6746,12.7872,0;5.276,3.6348,0;-2.9975,14.0599,0;-.3055,11.0876,0;2.1511,10.9565,0;3.2858,.5022,0;2.6938,-.3126,0;1.736,1.0058,0;-2.3262,13.3187,0;-.9768,11.8288,0;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;-3.0768,12.6019,0;-2.9422,11.973,0;-.9263,13.7988,0;-1.5388,13.9949,0;-2.3842,11.3573,0;-1.7735,11.1589,0;-.2315,12.5555,0;-.3687,13.1827,0;5.6466,3.9704,0;4.9054,3.2991,0;5.6117,3.2642,0;-2.6269,14.3955,0;-3.3681,13.7243,0;-3.3332,14.4305,0;.0651,11.4232,0;-.6761,10.7519,0;3.3789,7.6646,0;
Duplicates	DB15396_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15396_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15396_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15396_p0.sdf