CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08901_p0 (8522)

Formula C₂₉H₂₇F₃N₆O

MW 532.57

InChIKey PHXJVRSECIGDHY-CSKMVECVNA-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 1

XLogP3 0

XLogP 4.96

logP 4.4048

PSA 65.77

MR 150.1

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.67007

PM7_Total_Energy_ev -6732.9079

PM7_Electronic_Energy_ev -57004.90223

PM7_Dipole_Debye 6.17407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 529.91

PM7_COSMO_Volue_cubic_ang 618.57

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 3.1093760210803687

OPENEYE_Name 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

SMILES C(#Cc1cnc2n1nccc2)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#Cc1cnc2n1nccc2)C

InChI 1/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)/f/h35H

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

AuxInfo 1/1/N:26,27,19,18,4,3,5,1,6,2,20,22,23,24,25,7,8,9,28,13,10,12,14,16,11,15,17,21,29,37,38,39,30,31,35,33,34,32,36/E:(12,13)(14,15)(30,31,32)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;s1s7;s2d9;s3d7;s4d10;s5;s8d14;s6d8;;s17;d18;s19;s12;;;s22;s23;s13;;s14;s15;s9d17;d20;s11s17s31;s22s23s27;s24s25s28;s16s21;d21;s29;s29;s29;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s35;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.2487,-6.0759,0;3.2649,-5.8697,0;9.5749,-6.307,0;8.5911,-6.1009,0;4.6045,-4.3778,0;8.9469,-4.4028,0;3.2858,-.5036,0;3.6207,-4.1716,0;2.6938,-1.3184,0;4.9136,-5.3288,0;2.9459,-4.9166,0;10.2398,-5.56,0;9.9307,-4.6089,0;8.2721,-5.1477,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;6.6264,-5.6877,0;14.2339,-7.2831,0;14.5897,-5.5852,0;13.2502,-7.077,0;13.6059,-5.379,0;1.9672,-4.7115,0;15.8776,-6.7412,0;11.9526,-5.9189,0;10.5988,-3.8648,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;14.8988,-6.5362,0;12.9313,-6.1239,0;7.2934,-4.9426,0;6.9382,-6.6379,0;9.8547,-3.1967,0;11.3429,-4.5328,0;11.2668,-3.1207,0;4.4053,-6.5507,0;2.9325,-6.2433,0;9.7315,-6.7819,0;8.2587,-6.4744,0;4.9386,-4.0057,0;8.7924,-3.9272,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;14.6592,-7.546,0;14.0484,-7.7474,0;14.6061,-5.0854,0;15.0847,-5.515,0;13.2351,-7.5767,0;12.7555,-7.1499,0;13.1821,-5.1137,0;13.7928,-4.9153,0;2.0697,-4.2221,0;1.8646,-5.2009,0;1.4778,-4.609,0;15.9801,-6.2519,0;15.775,-7.2306,0;16.3669,-6.8438,0;12.0551,-5.4295,0;11.85,-6.4082,0;7.1375,-4.4676,0;

Duplicates DB08901_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08901_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08901_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08901_p0.sdf

Formula	C₂₉H₂₇F₃N₆O
MW	532.57
InChIKey	PHXJVRSECIGDHY-CSKMVECVNA-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	1
XLogP3	0
XLogP	4.96
logP	4.4048
PSA	65.77
MR	150.1
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.67007
PM7_Total_Energy_ev	-6732.9079
PM7_Electronic_Energy_ev	-57004.90223
PM7_Dipole_Debye	6.17407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	529.91
PM7_COSMO_Volue_cubic_ang	618.57
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	3.1093760210803687
OPENEYE_Name	3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILES	C(#Cc1cnc2n1nccc2)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#Cc1cnc2n1nccc2)C
InChI	1/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)/f/h35H
InChI_3D	1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
AuxInfo	1/1/N:26,27,19,18,4,3,5,1,6,2,20,22,23,24,25,7,8,9,28,13,10,12,14,16,11,15,17,21,29,37,38,39,30,31,35,33,34,32,36/E:(12,13)(14,15)(30,31,32)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;s1s7;s2d9;s3d7;s4d10;s5;s8d14;s6d8;;s17;d18;s19;s12;;;s22;s23;s13;;s14;s15;s9d17;d20;s11s17s31;s22s23s27;s24s25s28;s16s21;d21;s29;s29;s29;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s35;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.2487,-6.0759,0;3.2649,-5.8697,0;9.5749,-6.307,0;8.5911,-6.1009,0;4.6045,-4.3778,0;8.9469,-4.4028,0;3.2858,-.5036,0;3.6207,-4.1716,0;2.6938,-1.3184,0;4.9136,-5.3288,0;2.9459,-4.9166,0;10.2398,-5.56,0;9.9307,-4.6089,0;8.2721,-5.1477,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;6.6264,-5.6877,0;14.2339,-7.2831,0;14.5897,-5.5852,0;13.2502,-7.077,0;13.6059,-5.379,0;1.9672,-4.7115,0;15.8776,-6.7412,0;11.9526,-5.9189,0;10.5988,-3.8648,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;14.8988,-6.5362,0;12.9313,-6.1239,0;7.2934,-4.9426,0;6.9382,-6.6379,0;9.8547,-3.1967,0;11.3429,-4.5328,0;11.2668,-3.1207,0;4.4053,-6.5507,0;2.9325,-6.2433,0;9.7315,-6.7819,0;8.2587,-6.4744,0;4.9386,-4.0057,0;8.7924,-3.9272,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;14.6592,-7.546,0;14.0484,-7.7474,0;14.6061,-5.0854,0;15.0847,-5.515,0;13.2351,-7.5767,0;12.7555,-7.1499,0;13.1821,-5.1137,0;13.7928,-4.9153,0;2.0697,-4.2221,0;1.8646,-5.2009,0;1.4778,-4.609,0;15.9801,-6.2519,0;15.775,-7.2306,0;16.3669,-6.8438,0;12.0551,-5.4295,0;11.85,-6.4082,0;7.1375,-4.4676,0;
Duplicates	DB08901_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08901_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08901_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08901_p0.sdf