CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12886_p7_t0 (10656)

Formula C₂₄H₂₁F₂N₄

MW 403.46

InChIKey WIEDUMBCZQRGSY-WFDXESEYNA-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 181.64967

PM7_Total_Energy_ev -4899.324

PM7_Electronic_Energy_ev -37556.61638

PM7_Dipole_Debye 9.94467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.478

PM7_LUMO_Energy_ev -4.015

PM7_COSMO_Area_square_ang 420.26

PM7_COSMO_Volue_cubic_ang 470.02

PM7_Electron_Affinity_ev 4.015

PM7_Ionization_Energy_ev 11.478

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -7.7465

PM7_Electronigativity_ev 7.7465

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 8.040769429183975

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

SMILES c1ccc2c(c1)CC(C2)[NH2+]Cc3c(cc(cc3F)c4cccc(c4)c5nc[nH]n5)F

Canonical_SMILES Fc1cc(cc(c1C[NH2+]C1Cc2c(C1)cccc2)F)c1cccc(c1)c1n[nH]cn1

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/h27,29H/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:1,2,3,6,7,4,5,8,21,22,9,10,24,11,12,15,16,13,14,23,17,18,19,20,29,30,28,25,27,26/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;d11s20;d20;s11s26;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:12.5522,-4.1611,0;13.1492,-3.3517,0;2.0802,-3.4956,0;3.0745,-3.3894,0;1.4903,-2.6817,0;11.5521,-4.0547,0;12.7461,-2.4358,0;2.8952,-1.6636,0;5.0667,-3.1854,0;4.8924,-1.459,0;;3.485,-2.4775,0;1.8948,-1.7615,0;4.4798,-2.3756,0;11.155,-3.1307,0;11.7528,-2.3202,0;6.4745,-2.1712,0;6.0619,-3.0878,0;5.8919,-1.3522,0;1.308,-.9518,0;10.1996,-2.8125,0;11.1667,-1.5012,0;10.2067,-1.8056,0;7.4698,-2.0737,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;8.465,-1.9762,0;6.6452,-3.9001,0;6.3024,-.4403,0;12.7536,-4.6188,0;13.6461,-3.4068,0;1.8769,-3.9524,0;3.3679,-3.7943,0;.9931,-2.7348,0;11.2554,-4.4571,0;13.0431,-2.0335,0;3.1004,-1.2076,0;4.8614,-3.6413,0;4.599,-1.0542,0;-.4756,.1543,0;10.0921,-3.3008,0;9.7027,-2.7567,0;10.9666,-1.043,0;11.6015,-1.2543,0;10.1062,-1.3158,0;7.421,-1.5761,0;7.5185,-2.5713,0;.8065,1.0908,0;8.5138,-2.4738,0;8.4163,-1.4786,0;

Duplicates DB12886_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p7_t0.sdf

Formula	C₂₄H₂₁F₂N₄
MW	403.46
InChIKey	WIEDUMBCZQRGSY-WFDXESEYNA-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	181.64967
PM7_Total_Energy_ev	-4899.324
PM7_Electronic_Energy_ev	-37556.61638
PM7_Dipole_Debye	9.94467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.478
PM7_LUMO_Energy_ev	-4.015
PM7_COSMO_Area_square_ang	420.26
PM7_COSMO_Volue_cubic_ang	470.02
PM7_Electron_Affinity_ev	4.015
PM7_Ionization_Energy_ev	11.478
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-7.7465
PM7_Electronigativity_ev	7.7465
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	8.040769429183975
OPENEYE_Name	[2,6-difluoro-4-[3-(1~{H}-1,2,4-triazol-3-yl)phenyl]phenyl]methyl-indan-2-yl-ammonium
SMILES	c1ccc2c(c1)CC(C2)[NH2+]Cc3c(cc(cc3F)c4cccc(c4)c5nc[nH]n5)F
Canonical_SMILES	Fc1cc(cc(c1C[NH2+]C1Cc2c(C1)cccc2)F)c1cccc(c1)c1n[nH]cn1
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/h27,29H/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:1,2,3,6,7,4,5,8,21,22,9,10,24,11,12,15,16,13,14,23,17,18,19,20,29,30,28,25,27,26/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;d11s20;d20;s11s26;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:12.5522,-4.1611,0;13.1492,-3.3517,0;2.0802,-3.4956,0;3.0745,-3.3894,0;1.4903,-2.6817,0;11.5521,-4.0547,0;12.7461,-2.4358,0;2.8952,-1.6636,0;5.0667,-3.1854,0;4.8924,-1.459,0;;3.485,-2.4775,0;1.8948,-1.7615,0;4.4798,-2.3756,0;11.155,-3.1307,0;11.7528,-2.3202,0;6.4745,-2.1712,0;6.0619,-3.0878,0;5.8919,-1.3522,0;1.308,-.9518,0;10.1996,-2.8125,0;11.1667,-1.5012,0;10.2067,-1.8056,0;7.4698,-2.0737,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;8.465,-1.9762,0;6.6452,-3.9001,0;6.3024,-.4403,0;12.7536,-4.6188,0;13.6461,-3.4068,0;1.8769,-3.9524,0;3.3679,-3.7943,0;.9931,-2.7348,0;11.2554,-4.4571,0;13.0431,-2.0335,0;3.1004,-1.2076,0;4.8614,-3.6413,0;4.599,-1.0542,0;-.4756,.1543,0;10.0921,-3.3008,0;9.7027,-2.7567,0;10.9666,-1.043,0;11.6015,-1.2543,0;10.1062,-1.3158,0;7.421,-1.5761,0;7.5185,-2.5713,0;.8065,1.0908,0;8.5138,-2.4738,0;8.4163,-1.4786,0;
Duplicates	DB12886_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p7_t0.sdf