CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08901_p7 (8523)

Formula C₂₉H₂₉F₃N₆O

MW 534.59

InChIKey PHXJVRSECIGDHY-HDGIPUAQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.29

logP 4.8332

PSA 69.87

MR 152.026

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 324.992

PM7_Total_Energy_ev -6745.75265

PM7_Electronic_Energy_ev -57745.32561

PM7_Dipole_Debye 16.51402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.387

PM7_LUMO_Energy_ev -6.246

PM7_COSMO_Area_square_ang 536.12

PM7_COSMO_Volue_cubic_ang 625.78

PM7_Electron_Affinity_ev 6.246

PM7_Ionization_Energy_ev 13.387

PM7_Energy_Gap_ev 7.141

PM7_Global_Hardness_ev 3.5705

PM7_Global_Softness_ev 0.2800728189329226

PM7_Chemical_Potential_ev -9.8165

PM7_Electronigativity_ev 9.8165

PM7_Back_Donation_Energy_ev -0.892625

PM7_Electrophilicity_ev 13.494422664892872

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

SMILES C(#Cc1c[nH+]c2n1nccc2)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#Cc1c[nH]c2n1nccc2)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)/p+2/fC29H29F3N6O/h33,35,37H/q+2

InChI_3D 1S/C29H28F3N6O/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/h3-7,9,11,16-18,33H,12-15,19H2,1-2H3,(H,35,39)/p+1

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:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s34;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.4635,-6.7947,0;5.1383,-6.0497,0;.7935,-9.5561,0;1.4684,-8.8111,0;3.1776,-5.6299,0;.1825,-7.6463,0;3.2858,-.5036,0;3.8524,-4.8849,0;2.6938,-1.3184,0;3.4865,-6.581,0;4.8362,-5.091,0;-.1834,-9.3424,0;-.4923,-8.3913,0;1.1663,-7.8524,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;2.8152,-7.3222,0;-1.7207,-13.4792,0;-3.4544,-13.4168,0;-1.6846,-12.4748,0;-3.4182,-12.4124,0;5.5076,-4.3499,0;-2.6414,-14.9446,0;-1.3583,-10.6394,0;-1.4702,-8.1819,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-2.6055,-13.9453,0;-2.5332,-11.9364,0;1.8376,-7.1113,0;3.1213,-8.2741,0;-1.2607,-7.2041,0;-1.6796,-9.1597,0;-2.448,-7.9725,0;4.6159,-7.2709,0;5.6268,-6.1566,0;.9459,-10.0323,0;1.9568,-8.918,0;2.6887,-5.5252,0;.028,-7.1708,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;-1.5676,-13.9552,0;-1.2255,-13.4106,0;-3.9435,-13.3128,0;-3.6413,-13.8806,0;-1.1958,-12.5802,0;-1.495,-12.0121,0;-3.5741,-11.9373,0;-3.9133,-12.4824,0;5.8781,-4.6856,0;5.137,-4.0142,0;5.8433,-3.9793,0;-3.1411,-14.9267,0;-2.1418,-14.9626,0;-2.6594,-15.4443,0;-1.7288,-10.3037,0;-.9877,-10.9751,0;1.6846,-6.6353,0;2.8483,.7865,0;-2.8413,-11.5427,0;

Duplicates DB08901_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08901_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08901_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08901_p7.sdf

Formula	C₂₉H₂₉F₃N₆O
MW	534.59
InChIKey	PHXJVRSECIGDHY-HDGIPUAQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.29
logP	4.8332
PSA	69.87
MR	152.026
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	324.992
PM7_Total_Energy_ev	-6745.75265
PM7_Electronic_Energy_ev	-57745.32561
PM7_Dipole_Debye	16.51402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.387
PM7_LUMO_Energy_ev	-6.246
PM7_COSMO_Area_square_ang	536.12
PM7_COSMO_Volue_cubic_ang	625.78
PM7_Electron_Affinity_ev	6.246
PM7_Ionization_Energy_ev	13.387
PM7_Energy_Gap_ev	7.141
PM7_Global_Hardness_ev	3.5705
PM7_Global_Softness_ev	0.2800728189329226
PM7_Chemical_Potential_ev	-9.8165
PM7_Electronigativity_ev	9.8165
PM7_Back_Donation_Energy_ev	-0.892625
PM7_Electrophilicity_ev	13.494422664892872
OPENEYE_Name	3-(2-imidazo[1,2-b]pyridazin-1-ium-3-ylethynyl)-4-methyl-~{N}-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILES	C(#Cc1c[nH+]c2n1nccc2)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#Cc1c[nH]c2n1nccc2)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)/p+2/fC29H29F3N6O/h33,35,37H/q+2
InChI_3D	1S/C29H28F3N6O/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/h3-7,9,11,16-18,33H,12-15,19H2,1-2H3,(H,35,39)/p+1
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:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;s34;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.4635,-6.7947,0;5.1383,-6.0497,0;.7935,-9.5561,0;1.4684,-8.8111,0;3.1776,-5.6299,0;.1825,-7.6463,0;3.2858,-.5036,0;3.8524,-4.8849,0;2.6938,-1.3184,0;3.4865,-6.581,0;4.8362,-5.091,0;-.1834,-9.3424,0;-.4923,-8.3913,0;1.1663,-7.8524,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;2.8152,-7.3222,0;-1.7207,-13.4792,0;-3.4544,-13.4168,0;-1.6846,-12.4748,0;-3.4182,-12.4124,0;5.5076,-4.3499,0;-2.6414,-14.9446,0;-1.3583,-10.6394,0;-1.4702,-8.1819,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-2.6055,-13.9453,0;-2.5332,-11.9364,0;1.8376,-7.1113,0;3.1213,-8.2741,0;-1.2607,-7.2041,0;-1.6796,-9.1597,0;-2.448,-7.9725,0;4.6159,-7.2709,0;5.6268,-6.1566,0;.9459,-10.0323,0;1.9568,-8.918,0;2.6887,-5.5252,0;.028,-7.1708,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;-1.5676,-13.9552,0;-1.2255,-13.4106,0;-3.9435,-13.3128,0;-3.6413,-13.8806,0;-1.1958,-12.5802,0;-1.495,-12.0121,0;-3.5741,-11.9373,0;-3.9133,-12.4824,0;5.8781,-4.6856,0;5.137,-4.0142,0;5.8433,-3.9793,0;-3.1411,-14.9267,0;-2.1418,-14.9626,0;-2.6594,-15.4443,0;-1.7288,-10.3037,0;-.9877,-10.9751,0;1.6846,-6.6353,0;2.8483,.7865,0;-2.8413,-11.5427,0;
Duplicates	DB08901_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08901_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08901_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08901_p7.sdf