CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191939_p7 (105654)

Formula C₂₉H₂₉F₃N₆O

MW 534.59

InChIKey PHXJVRSECIGDHY-OJKDIQIYNA-P

Entry_Date 2023-11-01

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 316.77936

PM7_Total_Energy_ev -6746.10453

PM7_Electronic_Energy_ev -57842.43867

PM7_Dipole_Debye 9.35821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.761

PM7_LUMO_Energy_ev -6.083

PM7_COSMO_Area_square_ang 535.6

PM7_COSMO_Volue_cubic_ang 626.07

PM7_Electron_Affinity_ev 6.083

PM7_Ionization_Energy_ev 12.761

PM7_Energy_Gap_ev 6.678

PM7_Global_Hardness_ev 3.339

PM7_Global_Softness_ev 0.2994908655286014

PM7_Chemical_Potential_ev -9.422

PM7_Electronigativity_ev 9.422

PM7_Back_Donation_Energy_ev -0.83475

PM7_Electrophilicity_ev 13.29351362683438

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

SMILES C(#Cc1c[nH+]c2n1nccc2)c3cc(ccc3C)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CC[NH+](CC5)C

Canonical_SMILES C[NH+]1CCN(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/h33,35-36H/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:26,27,19,18,4,3,5,1,6,2,20,24,25,22,23,7,8,9,28,13,10,12,14,16,11,15,17,21,29,37,38,39,30,31,34,35,33,32,36/E:(12,13)(14,15)(30,31,32)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;s1s7;s2d9;s3d7;s4d10;s5;s8d14;s6d8;;s17;d18;s19;s12;;;s22;s23;s13;;s14;s15;s9d17;d20;s11s17s31;s22s23s28;s16s21;s24s25s27;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;s34;s30;s35;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.4635,-6.7947,0;5.1383,-6.0497,0;.7913,-9.5541,0;1.4662,-8.8091,0;3.1776,-5.6299,0;2.7521,-9.9739,0;3.2858,-.5036,0;3.8524,-4.8849,0;2.6938,-1.3184,0;3.4865,-6.581,0;4.8362,-5.091,0;1.1003,-10.5052,0;2.0772,-10.7189,0;2.45,-9.0153,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;2.8152,-7.3222,0;.0664,-12.9386,0;-1.2194,-11.774,0;-.6084,-13.6836,0;-1.8941,-12.5189,0;5.5076,-4.3499,0;-1.6549,-15.2262,0;.4289,-11.2464,0;2.6106,-12.3857,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.2424,-11.9875,0;3.1213,-8.2741,0;-1.592,-13.4773,0;1.8376,-7.1113,0;3.563,-12.0809,0;1.6582,-12.6905,0;2.9154,-13.3381,0;4.6159,-7.2709,0;5.6268,-6.1566,0;.3024,-9.4494,0;1.3117,-8.3336,0;2.6887,-5.5252,0;3.2405,-10.0808,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.5081,-12.7044,0;.3734,-13.3333,0;-1.6423,-11.5073,0;-1.0298,-11.3113,0;-.1847,-13.949,0;-.7953,-14.1473,0;-2.3372,-12.7506,0;-2.2,-12.1234,0;5.8781,-4.6856,0;5.137,-4.0142,0;5.8433,-3.9793,0;-1.1553,-15.2442,0;-2.1546,-15.2082,0;-1.6729,-15.7259,0;.7995,-11.5821,0;.0584,-10.9107,0;3.6101,-8.3796,0;2.8483,.7865,0;-2.0875,-13.5445,0;

Duplicates ChEBI191939_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191939_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191939_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191939_p7.sdf

Formula	C₂₉H₂₉F₃N₆O
MW	534.59
InChIKey	PHXJVRSECIGDHY-OJKDIQIYNA-P
Entry_Date	2023-11-01
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	316.77936
PM7_Total_Energy_ev	-6746.10453
PM7_Electronic_Energy_ev	-57842.43867
PM7_Dipole_Debye	9.35821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.761
PM7_LUMO_Energy_ev	-6.083
PM7_COSMO_Area_square_ang	535.6
PM7_COSMO_Volue_cubic_ang	626.07
PM7_Electron_Affinity_ev	6.083
PM7_Ionization_Energy_ev	12.761
PM7_Energy_Gap_ev	6.678
PM7_Global_Hardness_ev	3.339
PM7_Global_Softness_ev	0.2994908655286014
PM7_Chemical_Potential_ev	-9.422
PM7_Electronigativity_ev	9.422
PM7_Back_Donation_Energy_ev	-0.83475
PM7_Electrophilicity_ev	13.29351362683438
OPENEYE_Name	3-(2-imidazo[1,2-b]pyridazin-1-ium-3-ylethynyl)-4-methyl-~{N}-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILES	C(#Cc1c[nH+]c2n1nccc2)c3cc(ccc3C)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CC[NH+](CC5)C
Canonical_SMILES	C[NH+]1CCN(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/h33,35-36H/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:26,27,19,18,4,3,5,1,6,2,20,24,25,22,23,7,8,9,28,13,10,12,14,16,11,15,17,21,29,37,38,39,30,31,34,35,33,32,36/E:(12,13)(14,15)(30,31,32)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;s1s7;s2d9;s3d7;s4d10;s5;s8d14;s6d8;;s17;d18;s19;s12;;;s22;s23;s13;;s14;s15;s9d17;d20;s11s17s31;s22s23s28;s16s21;s24s25s27;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;s34;s30;s35;/rC:3.3117,-3.2205,0;3.0028,-2.2695,0;4.4635,-6.7947,0;5.1383,-6.0497,0;.7913,-9.5541,0;1.4662,-8.8091,0;3.1776,-5.6299,0;2.7521,-9.9739,0;3.2858,-.5036,0;3.8524,-4.8849,0;2.6938,-1.3184,0;3.4865,-6.581,0;4.8362,-5.091,0;1.1003,-10.5052,0;2.0772,-10.7189,0;2.45,-9.0153,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;2.8152,-7.3222,0;.0664,-12.9386,0;-1.2194,-11.774,0;-.6084,-13.6836,0;-1.8941,-12.5189,0;5.5076,-4.3499,0;-1.6549,-15.2262,0;.4289,-11.2464,0;2.6106,-12.3857,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.2424,-11.9875,0;3.1213,-8.2741,0;-1.592,-13.4773,0;1.8376,-7.1113,0;3.563,-12.0809,0;1.6582,-12.6905,0;2.9154,-13.3381,0;4.6159,-7.2709,0;5.6268,-6.1566,0;.3024,-9.4494,0;1.3117,-8.3336,0;2.6887,-5.5252,0;3.2405,-10.0808,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.5081,-12.7044,0;.3734,-13.3333,0;-1.6423,-11.5073,0;-1.0298,-11.3113,0;-.1847,-13.949,0;-.7953,-14.1473,0;-2.3372,-12.7506,0;-2.2,-12.1234,0;5.8781,-4.6856,0;5.137,-4.0142,0;5.8433,-3.9793,0;-1.1553,-15.2442,0;-2.1546,-15.2082,0;-1.6729,-15.7259,0;.7995,-11.5821,0;.0584,-10.9107,0;3.6101,-8.3796,0;2.8483,.7865,0;-2.0875,-13.5445,0;
Duplicates	ChEBI191939_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191939_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191939_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191939_p7.sdf