CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12886_p0_t1 (10655)

Formula C₂₄H₂₁F₂N₄

MW 403.46

InChIKey WIEDUMBCZQRGSY-JICVSYPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 3.6477

PSA 58.18

MR 113.149

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.7871

PM7_Total_Energy_ev -4899.2313

PM7_Electronic_Energy_ev -37577.7459

PM7_Dipole_Debye 11.76973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.755

PM7_LUMO_Energy_ev -4.192

PM7_COSMO_Area_square_ang 422.42

PM7_COSMO_Volue_cubic_ang 474.52

PM7_Electron_Affinity_ev 4.192

PM7_Ionization_Energy_ev 11.755

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -7.9735

PM7_Electronigativity_ev 7.9735

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 8.406280873991802

OPENEYE_Name [2,6-difluoro-4-[3-(1~{H}-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-indan-2-yl-ammonium

SMILES c1ccc2c(c1)CC(C2)[NH2+]Cc3c(cc(cc3F)c4cccc(c4)c5ncn[nH]5)F

Canonical_SMILES Fc1cc(cc(c1C[NH2+]C1Cc2c(C1)cccc2)F)c1cccc(c1)c1ncn[nH]1

InChI 1/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30)/p+1/fC24H21F2N4/h27,30H/q+1

InChI_3D 1S/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30)/p+1

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,21,22,9,10,24,11,12,15,16,13,14,23,17,18,19,20,29,30,28,25,26,27/E:(1,2)(4,5)(9,10)(11,12)(16,17)(22,23)(25,26)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+FFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;;;;s4d8;d5s8;d9s10s12;d6;d7s15;;s9d17;d10s17;s13;s15;s16;s21s22;s17;s11d20;d11;s20s26;s23s24;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s24;s24;s27;s28;s28;/rC:-12.2846,-3.0787,0;-12.2902,-4.0845,0;-3.4305,2.5525,0;-4.1714,1.8809,0;-2.4744,2.2423,0;-11.4138,-2.5756,0;-11.4249,-4.5872,0;-3.0098,.592,0;-5.661,.5425,0;-4.5033,-.7499,0;;-3.966,.9022,0;-2.2592,1.2604,0;-4.7098,.2338,0;-10.5486,-3.0883,0;-10.5542,-4.0954,0;-6.2012,-1.1064,0;-6.4078,-.1227,0;-5.2479,-1.425,0;-1.308,.9518,0;-9.5891,-2.7826,0;-9.5981,-4.412,0;-9.0016,-3.6005,0;-6.948,-1.7715,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-7.6948,-2.4366,0;-7.3576,.1901,0;-5.0425,-2.4037,0;-12.717,-2.8276,0;-12.7242,-4.3327,0;-3.5354,3.0414,0;-4.647,2.0352,0;-2.1039,2.5781,0;-11.4111,-2.0756,0;-11.428,-5.0872,0;-2.9071,.1026,0;-5.7638,1.0318,0;-4.0277,-.9042,0;.2934,-.4049,0;-9.7899,-2.3247,0;-9.1548,-2.535,0;-9.1665,-4.6644,0;-9.8041,-4.8676,0;-8.6319,-3.9371,0;-6.6155,-2.1449,0;-7.2806,-1.3981,0;-.5015,2.0426,0;-8.0273,-2.0632,0;-7.3623,-2.81,0;

Duplicates DB12886_p0_t1;DB12886_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p0_t1.sdf

Formula	C₂₄H₂₁F₂N₄
MW	403.46
InChIKey	WIEDUMBCZQRGSY-JICVSYPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	3.6477
PSA	58.18
MR	113.149
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.7871
PM7_Total_Energy_ev	-4899.2313
PM7_Electronic_Energy_ev	-37577.7459
PM7_Dipole_Debye	11.76973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.755
PM7_LUMO_Energy_ev	-4.192
PM7_COSMO_Area_square_ang	422.42
PM7_COSMO_Volue_cubic_ang	474.52
PM7_Electron_Affinity_ev	4.192
PM7_Ionization_Energy_ev	11.755
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-7.9735
PM7_Electronigativity_ev	7.9735
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	8.406280873991802
OPENEYE_Name	[2,6-difluoro-4-[3-(1~{H}-1,2,4-triazol-5-yl)phenyl]phenyl]methyl-indan-2-yl-ammonium
SMILES	c1ccc2c(c1)CC(C2)[NH2+]Cc3c(cc(cc3F)c4cccc(c4)c5ncn[nH]5)F
Canonical_SMILES	Fc1cc(cc(c1C[NH2+]C1Cc2c(C1)cccc2)F)c1cccc(c1)c1ncn[nH]1
InChI	1/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30)/p+1/fC24H21F2N4/h27,30H/q+1
InChI_3D	1S/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30)/p+1
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,21,22,9,10,24,11,12,15,16,13,14,23,17,18,19,20,29,30,28,25,26,27/E:(1,2)(4,5)(9,10)(11,12)(16,17)(22,23)(25,26)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+FFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;;;;s4d8;d5s8;d9s10s12;d6;d7s15;;s9d17;d10s17;s13;s15;s16;s21s22;s17;s11d20;d11;s20s26;s23s24;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s24;s24;s27;s28;s28;/rC:-12.2846,-3.0787,0;-12.2902,-4.0845,0;-3.4305,2.5525,0;-4.1714,1.8809,0;-2.4744,2.2423,0;-11.4138,-2.5756,0;-11.4249,-4.5872,0;-3.0098,.592,0;-5.661,.5425,0;-4.5033,-.7499,0;;-3.966,.9022,0;-2.2592,1.2604,0;-4.7098,.2338,0;-10.5486,-3.0883,0;-10.5542,-4.0954,0;-6.2012,-1.1064,0;-6.4078,-.1227,0;-5.2479,-1.425,0;-1.308,.9518,0;-9.5891,-2.7826,0;-9.5981,-4.412,0;-9.0016,-3.6005,0;-6.948,-1.7715,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-7.6948,-2.4366,0;-7.3576,.1901,0;-5.0425,-2.4037,0;-12.717,-2.8276,0;-12.7242,-4.3327,0;-3.5354,3.0414,0;-4.647,2.0352,0;-2.1039,2.5781,0;-11.4111,-2.0756,0;-11.428,-5.0872,0;-2.9071,.1026,0;-5.7638,1.0318,0;-4.0277,-.9042,0;.2934,-.4049,0;-9.7899,-2.3247,0;-9.1548,-2.535,0;-9.1665,-4.6644,0;-9.8041,-4.8676,0;-8.6319,-3.9371,0;-6.6155,-2.1449,0;-7.2806,-1.3981,0;-.5015,2.0426,0;-8.0273,-2.0632,0;-7.3623,-2.81,0;
Duplicates	DB12886_p0_t1;DB12886_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p0_t1.sdf