CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12041 (9772)

Formula C₂₅H₂₆F₄N₂O₂

MW 462.49

InChIKey VJGFOYBQOIPQFY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.08

logP 5.7634

PSA 54.38

MR 119.92

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.20129

PM7_Total_Energy_ev -6247.43706

PM7_Electronic_Energy_ev -56240.71743

PM7_Dipole_Debye 4.07307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.125

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 396.55

PM7_COSMO_Volue_cubic_ang 532.57

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 8.125

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 2.5883434191127193

OPENEYE_Name (2~{R})-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydrobenzofuran-7-yl)-4-methyl-2-[[(2-methyl-5-quinolyl)amino]methyl]pentan-2-ol

SMILES c1cc2c(ccc(n2)C)c(c1)NCC(CC(c3cc(cc4c3OCC4)F)(C)C)(C(F)(F)F)O

Canonical_SMILES Fc1cc2CCOc2c(c1)C(C[C@](C(F)(F)F)(CNc1cccc2c1ccc(n2)C)O)(C)C

InChI 1/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3

InChI_3D 1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1

AuxInfo 1/0/N:18,19,20,1,4,3,5,2,16,17,6,7,21,22,15,9,14,8,10,12,11,13,23,24,25,30,31,32,33,27,26,29,28/E:(2,3)(27,28,29)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;d6;s7;s3d8;d4s8;s9d10;s6d7;s5;s9;s16;s15;;;;;s10s19s20s21;s21s22;s24;s11d15;s12s22;s13s17;s24;s14;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;s29;/rC:0,1.0089,0;2.6039,-.5053,0;.8707,1.5185,0;;3.4805,-.0073,0;7.5985,-6.1229,0;5.8623,-6.1247,0;1.7371,0,0;7.6013,-5.1229,0;5.8553,-5.119,0;1.7414,1.0089,0;.8707,-.4993,0;6.7287,-4.6203,0;6.7339,-6.6266,0;3.4848,1.0014,0;8.3491,-4.4483,0;7.9385,-3.5286,0;4.3535,1.4968,0;3.8397,-5.1122,0;4.8379,-3.379,0;3.4723,-3.7465,0;1.7391,-2.7484,0;4.3388,-4.2456,0;2.6057,-3.2474,0;2.1066,-4.114,0;2.6125,1.5125,0;.8726,-2.2493,0;6.9371,-3.6351,0;3.1048,-2.3809,0;6.7364,-7.6266,0;2.9732,-4.6131,0;1.2401,-3.6149,0;1.6075,-4.9806,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9121,-.2597,0;8.0316,-6.3727,0;5.4303,-6.3764,0;8.7819,-4.1978,0;8.6434,-4.8525,0;7.834,-3.0397,0;8.4138,-3.3736,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;3.4065,-4.8626,0;4.273,-5.3617,0;3.5902,-5.5454,0;4.4046,-3.1295,0;5.2712,-3.6286,0;5.0874,-2.9458,0;3.2227,-4.1798,0;3.7218,-3.3132,0;1.4896,-3.1817,0;1.9887,-2.3151,0;.4398,-2.4998,0;3.6048,-2.3804,0;

Duplicates DB12041

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12041.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12041.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12041.sdf

Formula	C₂₅H₂₆F₄N₂O₂
MW	462.49
InChIKey	VJGFOYBQOIPQFY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.08
logP	5.7634
PSA	54.38
MR	119.92
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.20129
PM7_Total_Energy_ev	-6247.43706
PM7_Electronic_Energy_ev	-56240.71743
PM7_Dipole_Debye	4.07307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.125
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	396.55
PM7_COSMO_Volue_cubic_ang	532.57
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	8.125
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	2.5883434191127193
OPENEYE_Name	(2~{R})-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydrobenzofuran-7-yl)-4-methyl-2-[[(2-methyl-5-quinolyl)amino]methyl]pentan-2-ol
SMILES	c1cc2c(ccc(n2)C)c(c1)NCC(CC(c3cc(cc4c3OCC4)F)(C)C)(C(F)(F)F)O
Canonical_SMILES	Fc1cc2CCOc2c(c1)C(C[C@](C(F)(F)F)(CNc1cccc2c1ccc(n2)C)O)(C)C
InChI	1/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3
InChI_3D	1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1
AuxInfo	1/0/N:18,19,20,1,4,3,5,2,16,17,6,7,21,22,15,9,14,8,10,12,11,13,23,24,25,30,31,32,33,27,26,29,28/E:(2,3)(27,28,29)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2;d6;s7;s3d8;d4s8;s9d10;s6d7;s5;s9;s16;s15;;;;;s10s19s20s21;s21s22;s24;s11d15;s12s22;s13s17;s24;s14;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;s29;/rC:0,1.0089,0;2.6039,-.5053,0;.8707,1.5185,0;;3.4805,-.0073,0;7.5985,-6.1229,0;5.8623,-6.1247,0;1.7371,0,0;7.6013,-5.1229,0;5.8553,-5.119,0;1.7414,1.0089,0;.8707,-.4993,0;6.7287,-4.6203,0;6.7339,-6.6266,0;3.4848,1.0014,0;8.3491,-4.4483,0;7.9385,-3.5286,0;4.3535,1.4968,0;3.8397,-5.1122,0;4.8379,-3.379,0;3.4723,-3.7465,0;1.7391,-2.7484,0;4.3388,-4.2456,0;2.6057,-3.2474,0;2.1066,-4.114,0;2.6125,1.5125,0;.8726,-2.2493,0;6.9371,-3.6351,0;3.1048,-2.3809,0;6.7364,-7.6266,0;2.9732,-4.6131,0;1.2401,-3.6149,0;1.6075,-4.9806,0;-.4338,1.2576,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9121,-.2597,0;8.0316,-6.3727,0;5.4303,-6.3764,0;8.7819,-4.1978,0;8.6434,-4.8525,0;7.834,-3.0397,0;8.4138,-3.3736,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;3.4065,-4.8626,0;4.273,-5.3617,0;3.5902,-5.5454,0;4.4046,-3.1295,0;5.2712,-3.6286,0;5.0874,-2.9458,0;3.2227,-4.1798,0;3.7218,-3.3132,0;1.4896,-3.1817,0;1.9887,-2.3151,0;.4398,-2.4998,0;3.6048,-2.3804,0;
Duplicates	DB12041
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12041.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12041.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12041.sdf