CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05984_p7 (5620)

Formula C₂₄H₁₇F₆N₆O

MW 519.44

InChIKey YABJJWZLRMPFSI-CWABBQMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.84

logP 7.2191

PSA 83.55

MR 123.398

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.8735

PM7_Total_Energy_ev -7375.88226

PM7_Electronic_Energy_ev -55700.01659

PM7_Dipole_Debye 16.07578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.778

PM7_LUMO_Energy_ev -5.283

PM7_COSMO_Area_square_ang 483.44

PM7_COSMO_Volue_cubic_ang 541.63

PM7_Electron_Affinity_ev 5.283

PM7_Ionization_Energy_ev 10.778

PM7_Energy_Gap_ev 5.495

PM7_Global_Hardness_ev 2.7475

PM7_Global_Softness_ev 0.36396724294813465

PM7_Chemical_Potential_ev -8.0305

PM7_Electronigativity_ev 8.0305

PM7_Back_Donation_Energy_ev -0.686875

PM7_Electrophilicity_ev 11.73592907188353

OPENEYE_Name 1-methyl-5-[[2-[5-(trifluoromethyl)-1~{H}-imidazol-3-ium-2-yl]-4-pyridyl]oxy]-~{N}-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine

SMILES c1cc(ccc1C(F)(F)F)Nc2nc3cc(ccc3n2C)Oc4ccnc(c4)c5[nH+]cc([nH]5)C(F)(F)F

Canonical_SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2c1ccc(c2)Oc1ccnc(c1)c1[nH]cc([nH]1)C(F)(F)F

InChI 1/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)/p+1/fC24H17F6N6O/h32-33,35H/q+1

InChI_3D 1S/C24H17F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12,32,35H,1H3,(H,33,34)

AuxInfo 1/1/N:22,1,2,4,5,6,3,7,10,8,9,11,12,15,16,17,13,18,14,19,20,21,23,24,32,33,34,35,36,37,25,26,30,27,28,29,31/E:(2,3)(4,5)(25,26,27)(28,29,30)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOFFFFFFHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;d7;;s1d2;s8;s3d13;s4d5;s6d8;s7d9;s9;d11;s18;;;s12;s19;s10d18;s11d20;s13d21;s19s20;s14s21s22;s15s21;s16s17;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s28;s30;s26;/rC:4.7911,-3.1135,0;6.2936,-2.2459,0;.868,.5079,0;4.2885,-2.243,0;5.791,-1.3754,0;;-.6447,-3.3792,0;.868,-1.5037,0;-2.3797,-3.3816,0;-.6433,-4.3844,0;-4.3319,-6.0894,0;5.7912,-3.1105,0;1.736,-1.0071,0;1.736,0,0;4.7859,-1.3695,0;0,-1.0058,0;-1.5129,-2.8829,0;-2.3783,-4.3868,0;-4.8294,-5.2219,0;-3.2451,-4.8855,0;3.2858,-.5036,0;3.0029,1.262,0;6.2912,-3.9765,0;-5.8239,-5.1175,0;-1.5101,-4.8933,0;-3.3523,-5.8814,0;2.6938,-1.3184,0;-4.1625,-4.4764,0;2.6938,.311,0;4.2858,-.5035,0;-1.5143,-1.8829,0;7.1572,-3.4765,0;5.4252,-4.4766,0;6.7913,-4.8425,0;-5.9283,-6.1121,0;-5.7196,-4.123,0;-6.8185,-5.0131,0;4.5418,-3.5469,0;6.7936,-2.2466,0;.868,1.0079,0;3.7885,-2.2445,0;6.0422,-.9431,0;-.4337,.2487,0;-.2124,-3.128,0;.8677,-2.0037,0;-2.8127,-3.1316,0;-.2092,-4.6325,0;-4.5359,-6.5458,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-4.2671,-3.9875,0;4.5358,-.0705,0;-2.9812,-6.2164,0;

Duplicates DB05984_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05984_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05984_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05984_p7.sdf

Formula	C₂₄H₁₇F₆N₆O
MW	519.44
InChIKey	YABJJWZLRMPFSI-CWABBQMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.84
logP	7.2191
PSA	83.55
MR	123.398
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.8735
PM7_Total_Energy_ev	-7375.88226
PM7_Electronic_Energy_ev	-55700.01659
PM7_Dipole_Debye	16.07578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.778
PM7_LUMO_Energy_ev	-5.283
PM7_COSMO_Area_square_ang	483.44
PM7_COSMO_Volue_cubic_ang	541.63
PM7_Electron_Affinity_ev	5.283
PM7_Ionization_Energy_ev	10.778
PM7_Energy_Gap_ev	5.495
PM7_Global_Hardness_ev	2.7475
PM7_Global_Softness_ev	0.36396724294813465
PM7_Chemical_Potential_ev	-8.0305
PM7_Electronigativity_ev	8.0305
PM7_Back_Donation_Energy_ev	-0.686875
PM7_Electrophilicity_ev	11.73592907188353
OPENEYE_Name	1-methyl-5-[[2-[5-(trifluoromethyl)-1~{H}-imidazol-3-ium-2-yl]-4-pyridyl]oxy]-~{N}-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine
SMILES	c1cc(ccc1C(F)(F)F)Nc2nc3cc(ccc3n2C)Oc4ccnc(c4)c5[nH+]cc([nH]5)C(F)(F)F
Canonical_SMILES	Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2c1ccc(c2)Oc1ccnc(c1)c1[nH]cc([nH]1)C(F)(F)F
InChI	1/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)/p+1/fC24H17F6N6O/h32-33,35H/q+1
InChI_3D	1S/C24H17F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12,32,35H,1H3,(H,33,34)
AuxInfo	1/1/N:22,1,2,4,5,6,3,7,10,8,9,11,12,15,16,17,13,18,14,19,20,21,23,24,32,33,34,35,36,37,25,26,30,27,28,29,31/E:(2,3)(4,5)(25,26,27)(28,29,30)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOFFFFFFHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;d7;;s1d2;s8;s3d13;s4d5;s6d8;s7d9;s9;d11;s18;;;s12;s19;s10d18;s11d20;s13d21;s19s20;s14s21s22;s15s21;s16s17;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s28;s30;s26;/rC:4.7911,-3.1135,0;6.2936,-2.2459,0;.868,.5079,0;4.2885,-2.243,0;5.791,-1.3754,0;;-.6447,-3.3792,0;.868,-1.5037,0;-2.3797,-3.3816,0;-.6433,-4.3844,0;-4.3319,-6.0894,0;5.7912,-3.1105,0;1.736,-1.0071,0;1.736,0,0;4.7859,-1.3695,0;0,-1.0058,0;-1.5129,-2.8829,0;-2.3783,-4.3868,0;-4.8294,-5.2219,0;-3.2451,-4.8855,0;3.2858,-.5036,0;3.0029,1.262,0;6.2912,-3.9765,0;-5.8239,-5.1175,0;-1.5101,-4.8933,0;-3.3523,-5.8814,0;2.6938,-1.3184,0;-4.1625,-4.4764,0;2.6938,.311,0;4.2858,-.5035,0;-1.5143,-1.8829,0;7.1572,-3.4765,0;5.4252,-4.4766,0;6.7913,-4.8425,0;-5.9283,-6.1121,0;-5.7196,-4.123,0;-6.8185,-5.0131,0;4.5418,-3.5469,0;6.7936,-2.2466,0;.868,1.0079,0;3.7885,-2.2445,0;6.0422,-.9431,0;-.4337,.2487,0;-.2124,-3.128,0;.8677,-2.0037,0;-2.8127,-3.1316,0;-.2092,-4.6325,0;-4.5359,-6.5458,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-4.2671,-3.9875,0;4.5358,-.0705,0;-2.9812,-6.2164,0;
Duplicates	DB05984_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05984_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05984_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05984_p7.sdf