CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12579_p7 (10351)

Formula C₁₇H₁₈F₅N₄

MW 373.36

InChIKey UVUYWJWYRLJHEN-IYOHUWIJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.0752

PSA 42.25

MR 90.4374

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.93921

PM7_Total_Energy_ev -5396.61984

PM7_Electronic_Energy_ev -35001.86599

PM7_Dipole_Debye 11.49423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.451

PM7_LUMO_Energy_ev -4.458

PM7_COSMO_Area_square_ang 366.8

PM7_COSMO_Volue_cubic_ang 413.35

PM7_Electron_Affinity_ev 4.458

PM7_Ionization_Energy_ev 12.451

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -8.4545

PM7_Electronigativity_ev 8.4545

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 8.942646096584511

OPENEYE_Name ~{N}-[1-[(3,4-difluorophenyl)methyl]piperidin-1-ium-4-yl]-6-(trifluoromethyl)pyridazin-3-amine

SMILES c1cc(c(cc1C[NH+]2CCC(CC2)Nc3ccc(nn3)C(F)(F)F)F)F

Canonical_SMILES Fc1ccc(cc1F)C[N@@H+]1CC[C@H](CC1)Nc1ccc(nn1)C(F)(F)F

InChI 1/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)/p+1/fC17H18F5N4/h23,26H/q+1

InChI_3D 1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)/p+1

AuxInfo 1/1/N:1,2,3,4,11,12,13,14,5,16,6,15,7,8,9,10,17,22,23,24,25,26,21,18,19,20/E:(5,6)(7,8)(20,21,22)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNN+NFFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;s2;s5d7;s3;s4;;;s11;s12;s11s12;s6;s9;d9;d10s18;s13s14s16;s10s15;s7;s8;s17;s17;s17;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s21;s20;/rC:8.4759,2.4005,0;9.339,2.9056,0;;.8674,-.4976,0;9.3481,.9005,0;8.476,1.4005,0;10.2111,2.4056,0;10.22,1.4005,0;0,1.0051,0;1.7348,0,0;4.7578,1.1394,0;4.4558,-.5691,0;5.7476,.9644,0;5.4457,-.7441,0;4.1169,.3717,0;7.6108,.8991,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,1.0051,0;6.0966,.0218,0;2.6001,-.5012,0;11.0741,2.9108,0;11.0875,.9031,0;-1.365,.6351,0;-.37,2.3701,0;-1.7349,2.0001,0;8.0422,2.6492,0;9.3368,3.4056,0;-.4327,-.2506,0;.8674,-.9976,0;9.3481,.4005,0;4.3244,1.3887,0;4.9285,1.6093,0;4.4551,-1.0691,0;3.9632,-.6548,0;5.7469,1.4644,0;6.2397,1.053,0;5.8776,-.996,0;5.2735,-1.2135,0;3.7953,.7546,0;7.8615,.4665,0;7.3601,1.3318,0;2.5994,-1.0012,0;6.4171,-.362,0;

Duplicates DB12579_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12579_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12579_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12579_p7.sdf

Formula	C₁₇H₁₈F₅N₄
MW	373.36
InChIKey	UVUYWJWYRLJHEN-IYOHUWIJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.0752
PSA	42.25
MR	90.4374
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.93921
PM7_Total_Energy_ev	-5396.61984
PM7_Electronic_Energy_ev	-35001.86599
PM7_Dipole_Debye	11.49423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.451
PM7_LUMO_Energy_ev	-4.458
PM7_COSMO_Area_square_ang	366.8
PM7_COSMO_Volue_cubic_ang	413.35
PM7_Electron_Affinity_ev	4.458
PM7_Ionization_Energy_ev	12.451
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-8.4545
PM7_Electronigativity_ev	8.4545
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	8.942646096584511
OPENEYE_Name	~{N}-[1-[(3,4-difluorophenyl)methyl]piperidin-1-ium-4-yl]-6-(trifluoromethyl)pyridazin-3-amine
SMILES	c1cc(c(cc1C[NH+]2CCC(CC2)Nc3ccc(nn3)C(F)(F)F)F)F
Canonical_SMILES	Fc1ccc(cc1F)C[N@@H+]1CC[C@H](CC1)Nc1ccc(nn1)C(F)(F)F
InChI	1/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)/p+1/fC17H18F5N4/h23,26H/q+1
InChI_3D	1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)/p+1
AuxInfo	1/1/N:1,2,3,4,11,12,13,14,5,16,6,15,7,8,9,10,17,22,23,24,25,26,21,18,19,20/E:(5,6)(7,8)(20,21,22)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNN+NFFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1d5;s2;s5d7;s3;s4;;;s11;s12;s11s12;s6;s9;d9;d10s18;s13s14s16;s10s15;s7;s8;s17;s17;s17;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s21;s20;/rC:8.4759,2.4005,0;9.339,2.9056,0;;.8674,-.4976,0;9.3481,.9005,0;8.476,1.4005,0;10.2111,2.4056,0;10.22,1.4005,0;0,1.0051,0;1.7348,0,0;4.7578,1.1394,0;4.4558,-.5691,0;5.7476,.9644,0;5.4457,-.7441,0;4.1169,.3717,0;7.6108,.8991,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,1.0051,0;6.0966,.0218,0;2.6001,-.5012,0;11.0741,2.9108,0;11.0875,.9031,0;-1.365,.6351,0;-.37,2.3701,0;-1.7349,2.0001,0;8.0422,2.6492,0;9.3368,3.4056,0;-.4327,-.2506,0;.8674,-.9976,0;9.3481,.4005,0;4.3244,1.3887,0;4.9285,1.6093,0;4.4551,-1.0691,0;3.9632,-.6548,0;5.7469,1.4644,0;6.2397,1.053,0;5.8776,-.996,0;5.2735,-1.2135,0;3.7953,.7546,0;7.8615,.4665,0;7.3601,1.3318,0;2.5994,-1.0012,0;6.4171,-.362,0;
Duplicates	DB12579_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12579_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12579_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12579_p7.sdf