CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12280 (10033)

Formula C₂₅H₂₁F₄N₃O₃

MW 487.46

InChIKey FCNQMDSJHADDFT-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.29

logP 5.7512

PSA 65.38

MR 120.92

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.9326

PM7_Total_Energy_ev -6659.50614

PM7_Electronic_Energy_ev -53544.52367

PM7_Dipole_Debye 5.16088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 463.21

PM7_COSMO_Volue_cubic_ang 545.79

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 2.9928125326370756

OPENEYE_Name 2,2,2-trifluoro-~{N}-[(1~{S},2~{R})-2-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-(3-methoxyphenyl)-1-methyl-ethyl]acetamide

SMILES c1cc(cc(c1)OC)C(C(C)NC(=O)C(F)(F)F)Oc2ccc3c(c2)cnn3c4ccc(cc4)F

Canonical_SMILES COc1cccc(c1)[C@H]([C@@H](NC(=O)C(F)(F)F)C)Oc1ccc2c(c1)cnn2c1ccc(cc1)F

InChI 1/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/f/h31H

InChI_3D 1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1

AuxInfo 1/1/N:21,22,1,2,6,8,9,4,5,7,3,11,10,12,24,14,13,19,16,18,17,15,23,20,25,32,33,34,35,26,28,27,29,30,31/E:(6,7)(8,9)(27,28,29)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4;s5;;;;s10s12;s2d11;s3d13;s4d5;s7d10;d6s11;s8d9;;;;s14;s21s23;s20;d12;s15s16s26;s20s24;d20;s18s22;s17s23;s19;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s24;s28;/rC:.0103,-4.7513,0;.0046,-3.7513,0;.868,1.5137,0;2.3316,3.0091,0;3.9816,2.4729,0;-.8588,-5.2564,0;0,1.0058,0;2.6422,3.9651,0;4.2923,3.4289,0;.868,-.4979,0;-1.7306,-3.7563,0;2.6938,-.3126,0;1.736,-.0013,0;-.8615,-3.2512,0;1.736,1.0058,0;3.0029,2.2678,0;;-1.7336,-4.7614,0;3.6242,4.1798,0;-2.732,-.0038,0;-2.8639,-1.504,0;-2.5954,-6.2639,0;-.8639,-1.5012,0;-1.8639,-1.5026,0;-2.7335,.9962,0;3.2858,.5022,0;2.6938,1.3168,0;-1.8653,-.5026,0;-3.5974,-.505,0;-2.5982,-5.2639,0;-.8653,-.5012,0;3.9332,5.1309,0;-3.7334,.9948,0;-1.7335,.9976,0;-2.7349,1.9962,0;.4444,-4.9994,0;.4369,-3.5,0;.868,2.0137,0;1.8426,2.9044,0;4.3156,2.1008,0;-.8559,-5.7564,0;-.4337,1.2545,0;2.3066,4.3357,0;4.7817,3.5314,0;.8677,-.9979,0;-2.1635,-3.5063,0;2.8483,-.7881,0;-2.8646,-1.004,0;-2.8632,-2.004,0;-3.3639,-1.5047,0;-2.0954,-6.2625,0;-3.0954,-6.2653,0;-2.5939,-6.7639,0;-.3639,-1.5005,0;-1.8632,-2.0026,0;-1.4327,-.252,0;

Duplicates DB12280

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12280.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12280.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12280.sdf

Formula	C₂₅H₂₁F₄N₃O₃
MW	487.46
InChIKey	FCNQMDSJHADDFT-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.29
logP	5.7512
PSA	65.38
MR	120.92
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.9326
PM7_Total_Energy_ev	-6659.50614
PM7_Electronic_Energy_ev	-53544.52367
PM7_Dipole_Debye	5.16088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	463.21
PM7_COSMO_Volue_cubic_ang	545.79
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	2.9928125326370756
OPENEYE_Name	2,2,2-trifluoro-~{N}-[(1~{S},2~{R})-2-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-(3-methoxyphenyl)-1-methyl-ethyl]acetamide
SMILES	c1cc(cc(c1)OC)C(C(C)NC(=O)C(F)(F)F)Oc2ccc3c(c2)cnn3c4ccc(cc4)F
Canonical_SMILES	COc1cccc(c1)[C@H]([C@@H](NC(=O)C(F)(F)F)C)Oc1ccc2c(c1)cnn2c1ccc(cc1)F
InChI	1/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/f/h31H
InChI_3D	1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1
AuxInfo	1/1/N:21,22,1,2,6,8,9,4,5,7,3,11,10,12,24,14,13,19,16,18,17,15,23,20,25,32,33,34,35,26,28,27,29,30,31/E:(6,7)(8,9)(27,28,29)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4;s5;;;;s10s12;s2d11;s3d13;s4d5;s7d10;d6s11;s8d9;;;;s14;s21s23;s20;d12;s15s16s26;s20s24;d20;s18s22;s17s23;s19;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s24;s28;/rC:.0103,-4.7513,0;.0046,-3.7513,0;.868,1.5137,0;2.3316,3.0091,0;3.9816,2.4729,0;-.8588,-5.2564,0;0,1.0058,0;2.6422,3.9651,0;4.2923,3.4289,0;.868,-.4979,0;-1.7306,-3.7563,0;2.6938,-.3126,0;1.736,-.0013,0;-.8615,-3.2512,0;1.736,1.0058,0;3.0029,2.2678,0;;-1.7336,-4.7614,0;3.6242,4.1798,0;-2.732,-.0038,0;-2.8639,-1.504,0;-2.5954,-6.2639,0;-.8639,-1.5012,0;-1.8639,-1.5026,0;-2.7335,.9962,0;3.2858,.5022,0;2.6938,1.3168,0;-1.8653,-.5026,0;-3.5974,-.505,0;-2.5982,-5.2639,0;-.8653,-.5012,0;3.9332,5.1309,0;-3.7334,.9948,0;-1.7335,.9976,0;-2.7349,1.9962,0;.4444,-4.9994,0;.4369,-3.5,0;.868,2.0137,0;1.8426,2.9044,0;4.3156,2.1008,0;-.8559,-5.7564,0;-.4337,1.2545,0;2.3066,4.3357,0;4.7817,3.5314,0;.8677,-.9979,0;-2.1635,-3.5063,0;2.8483,-.7881,0;-2.8646,-1.004,0;-2.8632,-2.004,0;-3.3639,-1.5047,0;-2.0954,-6.2625,0;-3.0954,-6.2653,0;-2.5939,-6.7639,0;-.3639,-1.5005,0;-1.8632,-2.0026,0;-1.4327,-.252,0;
Duplicates	DB12280
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12280.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12280.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12280.sdf