CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16185_p0 (12894)

Formula C₂₉H₂₇F₃N₆O

MW 532.57

InChIKey TZKBVRDEOITLRB-QQYWGXKINA-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.15

logP 4.6334

PSA 77.15

MR 151.002

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.95736

PM7_Total_Energy_ev -6733.4284

PM7_Electronic_Energy_ev -56618.32463

PM7_Dipole_Debye 2.96568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -1.177

PM7_COSMO_Area_square_ang 532.15

PM7_COSMO_Volue_cubic_ang 614.7

PM7_Electron_Affinity_ev 1.177

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 3.236935908545527

OPENEYE_Name 4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1~{H}-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide

SMILES C(#Cc1cc(ccc1C)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CC3)C)c4cc5cn[nH]c5nc4

Canonical_SMILES CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2c(c1)cn[nH]2)C

InChI 1/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)/f/h35-36H

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

AuxInfo 1/1/N:26,27,4,1,3,2,5,6,22,23,24,25,7,8,9,10,11,28,16,12,13,15,17,14,19,18,20,21,29,37,38,39,30,31,35,32,33,34,36/E:(9,10)(11,12)(30,31,32)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;;s1d7s10;s2s8;s7s11;s3d8;s4d13;s5;s9d17;s6d9;d14;s15;;;s22;s23;s16;;s17;s18;d10s20;d11;s20s31;s22s23s27;s24s25s28;s19s21;d21;s29;s29;s29;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s32;s35;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-4.3374,3.5035,0;-4.3374,2.4983,0;-3.4712,8.0139,0;-3.4712,7.0087,0;.868,1.5137,0;-2.6024,3.5034,0;-1.7362,7.0086,0;;2.6938,1.3168,0;0,1.0058,0;-2.6024,2.4982,0;1.736,1.0058,0;-3.4699,4.001,0;-3.47,1.9906,0;-2.6037,8.5113,0;-1.7362,8.0138,0;-2.6037,6.5009,0;1.736,-.0013,0;-3.4698,5.001,0;-3.4709,12.774,0;-1.7361,12.7739,0;-3.4709,11.7689,0;-1.7361,11.7688,0;-3.47,.9906,0;-2.6034,14.2715,0;-2.6036,10.2613,0;-.8709,8.515,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-2.6035,13.2715,0;-2.6036,11.2613,0;-2.6038,5.5009,0;-4.3358,5.501,0;-.3696,7.6497,0;-1.3721,9.3803,0;-.0055,9.0162,0;-4.77,3.7541,0;-4.7712,2.2496,0;-3.9038,8.2645,0;-3.905,6.76,0;.868,2.0137,0;-2.1697,3.754,0;-1.3025,6.7599,0;-.4327,-.2506,0;2.8483,1.7923,0;-3.641,13.2441,0;-3.9634,12.6876,0;-1.2436,12.6875,0;-1.5659,13.2441,0;-3.9632,11.8567,0;-3.6438,11.2997,0;-1.5633,11.2996,0;-1.2439,11.8565,0;-3.97,.9906,0;-2.97,.9905,0;-3.47,.4906,0;-2.1034,14.2715,0;-3.1034,14.2716,0;-2.6034,14.7715,0;-2.1036,10.2613,0;-3.1036,10.2614,0;2.8483,-.7881,0;-2.1708,5.2509,0;

Duplicates DB16185_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16185_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16185_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16185_p0.sdf

Formula	C₂₉H₂₇F₃N₆O
MW	532.57
InChIKey	TZKBVRDEOITLRB-QQYWGXKINA-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.15
logP	4.6334
PSA	77.15
MR	151.002
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.95736
PM7_Total_Energy_ev	-6733.4284
PM7_Electronic_Energy_ev	-56618.32463
PM7_Dipole_Debye	2.96568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-1.177
PM7_COSMO_Area_square_ang	532.15
PM7_COSMO_Volue_cubic_ang	614.7
PM7_Electron_Affinity_ev	1.177
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	3.236935908545527
OPENEYE_Name	4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1~{H}-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
SMILES	C(#Cc1cc(ccc1C)C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CC3)C)c4cc5cn[nH]c5nc4
Canonical_SMILES	CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2c(c1)cn[nH]2)C
InChI	1/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)/f/h35-36H
InChI_3D	1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)
AuxInfo	1/1/N:26,27,4,1,3,2,5,6,22,23,24,25,7,8,9,10,11,28,16,12,13,15,17,14,19,18,20,21,29,37,38,39,30,31,35,32,33,34,36/E:(9,10)(11,12)(30,31,32)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;;s1d7s10;s2s8;s7s11;s3d8;s4d13;s5;s9d17;s6d9;d14;s15;;;s22;s23;s16;;s17;s18;d10s20;d11;s20s31;s22s23s27;s24s25s28;s19s21;d21;s29;s29;s29;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s32;s35;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-4.3374,3.5035,0;-4.3374,2.4983,0;-3.4712,8.0139,0;-3.4712,7.0087,0;.868,1.5137,0;-2.6024,3.5034,0;-1.7362,7.0086,0;;2.6938,1.3168,0;0,1.0058,0;-2.6024,2.4982,0;1.736,1.0058,0;-3.4699,4.001,0;-3.47,1.9906,0;-2.6037,8.5113,0;-1.7362,8.0138,0;-2.6037,6.5009,0;1.736,-.0013,0;-3.4698,5.001,0;-3.4709,12.774,0;-1.7361,12.7739,0;-3.4709,11.7689,0;-1.7361,11.7688,0;-3.47,.9906,0;-2.6034,14.2715,0;-2.6036,10.2613,0;-.8709,8.515,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-2.6035,13.2715,0;-2.6036,11.2613,0;-2.6038,5.5009,0;-4.3358,5.501,0;-.3696,7.6497,0;-1.3721,9.3803,0;-.0055,9.0162,0;-4.77,3.7541,0;-4.7712,2.2496,0;-3.9038,8.2645,0;-3.905,6.76,0;.868,2.0137,0;-2.1697,3.754,0;-1.3025,6.7599,0;-.4327,-.2506,0;2.8483,1.7923,0;-3.641,13.2441,0;-3.9634,12.6876,0;-1.2436,12.6875,0;-1.5659,13.2441,0;-3.9632,11.8567,0;-3.6438,11.2997,0;-1.5633,11.2996,0;-1.2439,11.8565,0;-3.97,.9906,0;-2.97,.9905,0;-3.47,.4906,0;-2.1034,14.2715,0;-3.1034,14.2716,0;-2.6034,14.7715,0;-2.1036,10.2613,0;-3.1036,10.2614,0;2.8483,-.7881,0;-2.1708,5.2509,0;
Duplicates	DB16185_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16185_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16185_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16185_p0.sdf