CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12579_p0 (10350)

Formula C₁₇H₁₇F₅N₄

MW 372.35

InChIKey UVUYWJWYRLJHEN-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.861

PSA 41.05

MR 89.4747

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.73839

PM7_Total_Energy_ev -5389.67029

PM7_Electronic_Energy_ev -34450.83284

PM7_Dipole_Debye 4.01032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.304

PM7_LUMO_Energy_ev -1.322

PM7_COSMO_Area_square_ang 366.47

PM7_COSMO_Volue_cubic_ang 409.64

PM7_Electron_Affinity_ev 1.322

PM7_Ionization_Energy_ev 9.304

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -5.313

PM7_Electronigativity_ev 5.313

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 3.5364531445752942

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

SMILES c1cc(c(cc1CN2CCC(CC2)Nc3ccc(nn3)C(F)(F)F)F)F

Canonical_SMILES Fc1ccc(cc1F)CN1CCC(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)/f/h23H

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)

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:43nCCCCCCCCCCCCCCCCCNNNNFFFFFHHHHHHHHHHHHHHHHH/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;/rC:8.7103,.4385,0;9.6958,.2688,0;;.8674,-.4976,0;8.4108,-1.2706,0;8.0661,-.3263,0;10.0406,-.6755,0;9.3999,-1.4499,0;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;7.0813,-.1523,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,1.0051,0;6.0966,.0218,0;2.6001,-.5012,0;11.0261,-.8452,0;9.7429,-2.3892,0;-1.365,.6351,0;-.37,2.3701,0;-1.7349,2.0001,0;8.5388,.9082,0;10.0163,.6526,0;-.4327,-.2506,0;.8674,-.9976,0;8.0887,-1.653,0;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;6.9943,-.6446,0;7.1684,.3401,0;2.5994,-1.0012,0;

Duplicates DB12579_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12579_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12579_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12579_p0.sdf

Formula	C₁₇H₁₇F₅N₄
MW	372.35
InChIKey	UVUYWJWYRLJHEN-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.861
PSA	41.05
MR	89.4747
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.73839
PM7_Total_Energy_ev	-5389.67029
PM7_Electronic_Energy_ev	-34450.83284
PM7_Dipole_Debye	4.01032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.304
PM7_LUMO_Energy_ev	-1.322
PM7_COSMO_Area_square_ang	366.47
PM7_COSMO_Volue_cubic_ang	409.64
PM7_Electron_Affinity_ev	1.322
PM7_Ionization_Energy_ev	9.304
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-5.313
PM7_Electronigativity_ev	5.313
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	3.5364531445752942
OPENEYE_Name	~{N}-[1-[(3,4-difluorophenyl)methyl]-4-piperidyl]-6-(trifluoromethyl)pyridazin-3-amine
SMILES	c1cc(c(cc1CN2CCC(CC2)Nc3ccc(nn3)C(F)(F)F)F)F
Canonical_SMILES	Fc1ccc(cc1F)CN1CCC(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)/f/h23H
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)
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:43nCCCCCCCCCCCCCCCCCNNNNFFFFFHHHHHHHHHHHHHHHHH/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;/rC:8.7103,.4385,0;9.6958,.2688,0;;.8674,-.4976,0;8.4108,-1.2706,0;8.0661,-.3263,0;10.0406,-.6755,0;9.3999,-1.4499,0;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;7.0813,-.1523,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,1.0051,0;6.0966,.0218,0;2.6001,-.5012,0;11.0261,-.8452,0;9.7429,-2.3892,0;-1.365,.6351,0;-.37,2.3701,0;-1.7349,2.0001,0;8.5388,.9082,0;10.0163,.6526,0;-.4327,-.2506,0;.8674,-.9976,0;8.0887,-1.653,0;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;6.9943,-.6446,0;7.1684,.3401,0;2.5994,-1.0012,0;
Duplicates	DB12579_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12579_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12579_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12579_p0.sdf