CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12494_p7 (10259)

Formula C₂₀H₂₄F₃N₅O

MW 407.44

InChIKey MHXGEROHKGDZGO-TYUQNMFXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.98

logP 4.4879

PSA 58.79

MR 109.876

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 238.10465

PM7_Total_Energy_ev -5387.95118

PM7_Electronic_Energy_ev -44458.38724

PM7_Dipole_Debye 15.61988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.33

PM7_LUMO_Energy_ev -6.818

PM7_COSMO_Area_square_ang 389.9

PM7_COSMO_Volue_cubic_ang 468.71

PM7_Electron_Affinity_ev 6.818

PM7_Ionization_Energy_ev 14.33

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -10.574

PM7_Electronigativity_ev 10.574

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 14.884115548455805

OPENEYE_Name ~{N}-[(1-methylpiperidin-1-ium-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-amine

SMILES c1cc(cc(c1)OC(F)(F)F)c2c[nH+]c3n2nc(cc3)NCC4CC[NH+](CC4)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)CNc1ccc2n(n1)c(c[nH]2)c1cccc(c1)OC(F)(F)F

InChI 1/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)/p+2/fC20H24F3N5O/h24-25,27H/q+2

InChI_3D 1S/C20H23F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14,25H,7-10,12H2,1H3,(H,24,26)/p+1

AuxInfo 1/1/N:18,1,2,3,11,10,13,14,15,16,4,19,5,17,6,7,8,12,9,20,27,28,29,25,21,22,24,23,26/E:(7,8)(9,10)(21,22,23)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCN+NNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;;s9;d10;s11;;;s13;s14;s13s14;;s17;;s5d9;d12;s8s9s22;s15s16s18;s12s19;s7s20;s20;s20;s20;s1;s2;s3;s4;s5;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s25;s21;s24;/rC:4.2938,-3.4286,0;3.9806,-2.4789,0;3.6222,-4.1766,0;2.3312,-3.0174,0;3.2858,-.5036,0;3.0028,-2.2695,0;2.6375,-3.9748,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-3.8897,.6323,0;-3.5877,-1.0762,0;-4.8796,.4573,0;-4.5776,-1.2512,0;-3.2488,-.1354,0;-6.7427,.392,0;-1.732,-1.0082,0;1.7787,-6.2275,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-5.2285,-.4853,0;-.8653,-1.507,0;1.4684,-5.2769,0;2.7293,-5.9172,0;.8281,-6.5379,0;2.0891,-7.1781,0;4.7831,-3.5312,0;4.3147,-2.1068,0;3.7788,-4.6514,0;1.8423,-2.9127,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-3.4563,.8816,0;-4.0605,1.1022,0;-3.587,-1.5762,0;-3.0951,-1.1619,0;-4.8788,.9573,0;-5.3717,.5459,0;-5.0095,-1.5031,0;-4.4054,-1.7206,0;-2.9272,.2475,0;-6.4921,.8246,0;-6.9934,-.0406,0;-7.1754,.6427,0;-1.9814,-1.4416,0;-1.4827,-.5749,0;-.8646,-2.007,0;2.8483,.7865,0;-5.549,-.8691,0;

Duplicates DB12494_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12494_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12494_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12494_p7.sdf

Formula	C₂₀H₂₄F₃N₅O
MW	407.44
InChIKey	MHXGEROHKGDZGO-TYUQNMFXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.98
logP	4.4879
PSA	58.79
MR	109.876
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	238.10465
PM7_Total_Energy_ev	-5387.95118
PM7_Electronic_Energy_ev	-44458.38724
PM7_Dipole_Debye	15.61988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.33
PM7_LUMO_Energy_ev	-6.818
PM7_COSMO_Area_square_ang	389.9
PM7_COSMO_Volue_cubic_ang	468.71
PM7_Electron_Affinity_ev	6.818
PM7_Ionization_Energy_ev	14.33
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-10.574
PM7_Electronigativity_ev	10.574
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	14.884115548455805
OPENEYE_Name	~{N}-[(1-methylpiperidin-1-ium-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-amine
SMILES	c1cc(cc(c1)OC(F)(F)F)c2c[nH+]c3n2nc(cc3)NCC4CC[NH+](CC4)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)CNc1ccc2n(n1)c(c[nH]2)c1cccc(c1)OC(F)(F)F
InChI	1/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)/p+2/fC20H24F3N5O/h24-25,27H/q+2
InChI_3D	1S/C20H23F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14,25H,7-10,12H2,1H3,(H,24,26)/p+1
AuxInfo	1/1/N:18,1,2,3,11,10,13,14,15,16,4,19,5,17,6,7,8,12,9,20,27,28,29,25,21,22,24,23,26/E:(7,8)(9,10)(21,22,23)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCN+NNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;;s9;d10;s11;;;s13;s14;s13s14;;s17;;s5d9;d12;s8s9s22;s15s16s18;s12s19;s7s20;s20;s20;s20;s1;s2;s3;s4;s5;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s25;s21;s24;/rC:4.2938,-3.4286,0;3.9806,-2.4789,0;3.6222,-4.1766,0;2.3312,-3.0174,0;3.2858,-.5036,0;3.0028,-2.2695,0;2.6375,-3.9748,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-3.8897,.6323,0;-3.5877,-1.0762,0;-4.8796,.4573,0;-4.5776,-1.2512,0;-3.2488,-.1354,0;-6.7427,.392,0;-1.732,-1.0082,0;1.7787,-6.2275,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-5.2285,-.4853,0;-.8653,-1.507,0;1.4684,-5.2769,0;2.7293,-5.9172,0;.8281,-6.5379,0;2.0891,-7.1781,0;4.7831,-3.5312,0;4.3147,-2.1068,0;3.7788,-4.6514,0;1.8423,-2.9127,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-3.4563,.8816,0;-4.0605,1.1022,0;-3.587,-1.5762,0;-3.0951,-1.1619,0;-4.8788,.9573,0;-5.3717,.5459,0;-5.0095,-1.5031,0;-4.4054,-1.7206,0;-2.9272,.2475,0;-6.4921,.8246,0;-6.9934,-.0406,0;-7.1754,.6427,0;-1.9814,-1.4416,0;-1.4827,-.5749,0;-.8646,-2.007,0;2.8483,.7865,0;-5.549,-.8691,0;
Duplicates	DB12494_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12494_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12494_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12494_p7.sdf