CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16169 (12882)

Formula C₂₅H₂₃F₃N₂O₄S

MW 504.53

InChIKey WWKYLBGQYALEDL-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.54

logP 6.6505

PSA 113.69

MR 126.996

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.15846

PM7_Total_Energy_ev -6507.31771

PM7_Electronic_Energy_ev -53959.90641

PM7_Dipole_Debye 3.1275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -1.463

PM7_COSMO_Area_square_ang 461.33

PM7_COSMO_Volue_cubic_ang 572.46

PM7_Electron_Affinity_ev 1.463

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -5.387

PM7_Electronigativity_ev 5.387

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 3.6977279561671765

OPENEYE_Name 2-[[3-[2-[4-isopropyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]ethyl]-5-methyl-1,2-benzoxazol-6-yl]oxy]acetic acid

SMILES c1cc(ccc1c2nc(c(s2)CCc3c4cc(c(cc4on3)OCC(=O)O)C)C(C)C)C(F)(F)F

Canonical_SMILES OC(=O)COc1cc2onc(c2cc1C)CCc1sc(nc1C(C)C)c1ccc(cc1)C(F)(F)F

InChI 1/C25H23F3N2O4S/c1-13(2)23-21(35-24(29-23)15-4-6-16(7-5-15)25(26,27)28)9-8-18-17-10-14(3)19(33-12-22(31)32)11-20(17)34-30-18/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,31,32)/f/h31H

InChI_3D 1S/C25H23F3N2O4S/c1-13(2)23-21(35-24(29-23)15-4-6-16(7-5-15)25(26,27)28)9-8-18-17-10-14(3)19(33-12-22(31)32)11-20(17)34-30-18/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,31,32)

AuxInfo 1/1/N:19,20,18,1,2,3,4,21,22,5,6,23,24,10,8,9,7,13,12,11,15,17,14,16,25,32,33,34,26,27,28,30,31,29,35/E:(1,2)(4,5)(6,7)(26,27,28)(31,32)/F:19,20,18,1,2,3,4,21,22,5,6,23,24,10,8,9,7,13,12,11,15,17,14,16,25,32,33,34,26,27,30,28,31,29,35/E:(1,2)(4,5)(6,7)(26,27,28)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;s5;d6s7;s6d10;s7;;d14;s8;;s10;;;s13;s15s21;s17;s14s19s20;s9;s14d16;d13;d17;s11s27;s17;s12s23;s25;s25;s25;s15s16;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;/rC:2.3354,-5.9437,0;3.9864,-6.4771,0;2.0264,-6.9002,0;3.6773,-7.4336,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;3.3138,-5.737,0;2.6958,-7.65,0;;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;4.5727,-3.472,0;3.6207,-3.1658,0;3.6213,-4.7854,0;-.8733,3.5033,0;-.8653,-.5012,0;5.9699,-3.6909,0;6.1888,-2.2937,0;3.0028,-1.2637,0;3.3117,-2.2147,0;-.8704,2.5033,0;5.3808,-2.8829,0;2.3883,-8.6016,0;4.5731,-4.4734,0;3.2858,.5022,0;-1.7408,4.0007,0;2.6938,1.3168,0;-.0087,4.0058,0;-.8675,1.5033,0;1.4368,-8.2942,0;3.3399,-8.909,0;2.0809,-9.5532,0;3.0303,-3.9732,0;2.0007,-5.5722,0;4.4751,-6.3716,0;1.5372,-7.0035,0;4.0136,-7.8036,0;.8677,-.9979,0;.868,2.0137,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;5.5659,-3.9855,0;6.3739,-3.3963,0;6.2645,-4.0949,0;6.4834,-2.6977,0;5.8942,-1.8897,0;6.5928,-1.9992,0;2.5272,-1.4182,0;3.4783,-1.1092,0;3.7873,-2.0603,0;2.8362,-2.3692,0;-1.3704,2.5018,0;-.3704,2.5047,0;5.0862,-2.4788,0;-.0102,4.5058,0;

Duplicates DB16169

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16169.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16169.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16169.sdf

Formula	C₂₅H₂₃F₃N₂O₄S
MW	504.53
InChIKey	WWKYLBGQYALEDL-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.54
logP	6.6505
PSA	113.69
MR	126.996
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.15846
PM7_Total_Energy_ev	-6507.31771
PM7_Electronic_Energy_ev	-53959.90641
PM7_Dipole_Debye	3.1275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-1.463
PM7_COSMO_Area_square_ang	461.33
PM7_COSMO_Volue_cubic_ang	572.46
PM7_Electron_Affinity_ev	1.463
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-5.387
PM7_Electronigativity_ev	5.387
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	3.6977279561671765
OPENEYE_Name	2-[[3-[2-[4-isopropyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]ethyl]-5-methyl-1,2-benzoxazol-6-yl]oxy]acetic acid
SMILES	c1cc(ccc1c2nc(c(s2)CCc3c4cc(c(cc4on3)OCC(=O)O)C)C(C)C)C(F)(F)F
Canonical_SMILES	OC(=O)COc1cc2onc(c2cc1C)CCc1sc(nc1C(C)C)c1ccc(cc1)C(F)(F)F
InChI	1/C25H23F3N2O4S/c1-13(2)23-21(35-24(29-23)15-4-6-16(7-5-15)25(26,27)28)9-8-18-17-10-14(3)19(33-12-22(31)32)11-20(17)34-30-18/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,31,32)/f/h31H
InChI_3D	1S/C25H23F3N2O4S/c1-13(2)23-21(35-24(29-23)15-4-6-16(7-5-15)25(26,27)28)9-8-18-17-10-14(3)19(33-12-22(31)32)11-20(17)34-30-18/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,31,32)
AuxInfo	1/1/N:19,20,18,1,2,3,4,21,22,5,6,23,24,10,8,9,7,13,12,11,15,17,14,16,25,32,33,34,26,27,28,30,31,29,35/E:(1,2)(4,5)(6,7)(26,27,28)(31,32)/F:19,20,18,1,2,3,4,21,22,5,6,23,24,10,8,9,7,13,12,11,15,17,14,16,25,32,33,34,26,27,30,28,31,29,35/E:(1,2)(4,5)(6,7)(26,27,28)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;s5;d6s7;s6d10;s7;;d14;s8;;s10;;;s13;s15s21;s17;s14s19s20;s9;s14d16;d13;d17;s11s27;s17;s12s23;s25;s25;s25;s15s16;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;/rC:2.3354,-5.9437,0;3.9864,-6.4771,0;2.0264,-6.9002,0;3.6773,-7.4336,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;3.3138,-5.737,0;2.6958,-7.65,0;;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;4.5727,-3.472,0;3.6207,-3.1658,0;3.6213,-4.7854,0;-.8733,3.5033,0;-.8653,-.5012,0;5.9699,-3.6909,0;6.1888,-2.2937,0;3.0028,-1.2637,0;3.3117,-2.2147,0;-.8704,2.5033,0;5.3808,-2.8829,0;2.3883,-8.6016,0;4.5731,-4.4734,0;3.2858,.5022,0;-1.7408,4.0007,0;2.6938,1.3168,0;-.0087,4.0058,0;-.8675,1.5033,0;1.4368,-8.2942,0;3.3399,-8.909,0;2.0809,-9.5532,0;3.0303,-3.9732,0;2.0007,-5.5722,0;4.4751,-6.3716,0;1.5372,-7.0035,0;4.0136,-7.8036,0;.8677,-.9979,0;.868,2.0137,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;5.5659,-3.9855,0;6.3739,-3.3963,0;6.2645,-4.0949,0;6.4834,-2.6977,0;5.8942,-1.8897,0;6.5928,-1.9992,0;2.5272,-1.4182,0;3.4783,-1.1092,0;3.7873,-2.0603,0;2.8362,-2.3692,0;-1.3704,2.5018,0;-.3704,2.5047,0;5.0862,-2.4788,0;-.0102,4.5058,0;
Duplicates	DB16169
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16169.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16169.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16169.sdf