CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08976_s0 (8604)

Formula C₂₀H₁₇F₃N₂O₄

MW 406.36

InChIKey APQPGQGAWABJLN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.5802

PSA 91.68

MR 99.5058

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.54833

PM7_Total_Energy_ev -5636.28758

PM7_Electronic_Energy_ev -42452.3874

PM7_Dipole_Debye 5.51152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -1.847

PM7_COSMO_Area_square_ang 368.72

PM7_COSMO_Volue_cubic_ang 443.28

PM7_Electron_Affinity_ev 1.847

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -5.4845

PM7_Electronigativity_ev 5.4845

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 4.134672199312715

OPENEYE_Name [(2~{R})-2,3-dihydroxypropyl] 2-[[8-(trifluoromethyl)-4-quinolyl]amino]benzoate

SMILES c1ccc(c(c1)C(=O)OCC(CO)O)Nc2ccnc3c2cccc3C(F)(F)F

Canonical_SMILES OC[C@H](COC(=O)c1ccccc1Nc1ccnc2c1cccc2C(F)(F)F)O

InChI 1/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)/f/h25H

InChI_3D 1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)/t12-/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9,17,18,19,10,11,12,14,15,13,16,20,27,28,29,21,22,24,25,23,26/E:(21,22,23)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;d8;s4;d5;d6;s10s12;d7s11;s8d10;s11;;;s17s18;s12;s9d13;s14s15;d16;s17;s19;s16s18;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s22;s24;s25;/rC:5.8444,-3.4036,0;5.8529,-2.4036,0;;.8707,-.4993,0;4.977,-3.9013,0;0,1.0089,0;4.9852,-1.8962,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;4.1093,-3.3939,0;.8707,1.5185,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.242,-3.8916,0;-.2248,-4.8825,0;1.5099,-3.887,0;.6426,-4.3848,0;.8707,2.5185,0;2.6125,1.5125,0;2.5983,-1.5053,0;3.2393,-4.8916,0;-1.0921,-5.3802,0;1.1403,-5.2521,0;2.3772,-3.3893,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,3.5185,0;6.276,-3.656,0;6.2876,-2.1567,0;-.4326,-.2506,0;.8712,-.9993,0;4.9749,-4.4013,0;-.4338,1.2576,0;4.9894,-1.3962,0;3.9121,-.2597,0;3.9191,1.2491,0;-.4736,-4.4488,0;.0241,-5.3162,0;1.7588,-4.3207,0;1.2611,-3.4534,0;.3937,-3.9511,0;2.1639,-1.7529,0;-1.5244,-5.1291,0;.8892,-5.6845,0;

Duplicates DB08976_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08976_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08976_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08976_s0.sdf

Formula	C₂₀H₁₇F₃N₂O₄
MW	406.36
InChIKey	APQPGQGAWABJLN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.5802
PSA	91.68
MR	99.5058
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.54833
PM7_Total_Energy_ev	-5636.28758
PM7_Electronic_Energy_ev	-42452.3874
PM7_Dipole_Debye	5.51152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-1.847
PM7_COSMO_Area_square_ang	368.72
PM7_COSMO_Volue_cubic_ang	443.28
PM7_Electron_Affinity_ev	1.847
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-5.4845
PM7_Electronigativity_ev	5.4845
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	4.134672199312715
OPENEYE_Name	[(2~{R})-2,3-dihydroxypropyl] 2-[[8-(trifluoromethyl)-4-quinolyl]amino]benzoate
SMILES	c1ccc(c(c1)C(=O)OCC(CO)O)Nc2ccnc3c2cccc3C(F)(F)F
Canonical_SMILES	OC[C@H](COC(=O)c1ccccc1Nc1ccnc2c1cccc2C(F)(F)F)O
InChI	1/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)/f/h25H
InChI_3D	1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)/t12-/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9,17,18,19,10,11,12,14,15,13,16,20,27,28,29,21,22,24,25,23,26/E:(21,22,23)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;d8;s4;d5;d6;s10s12;d7s11;s8d10;s11;;;s17s18;s12;s9d13;s14s15;d16;s17;s19;s16s18;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s22;s24;s25;/rC:5.8444,-3.4036,0;5.8529,-2.4036,0;;.8707,-.4993,0;4.977,-3.9013,0;0,1.0089,0;4.9852,-1.8962,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;4.1093,-3.3939,0;.8707,1.5185,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.242,-3.8916,0;-.2248,-4.8825,0;1.5099,-3.887,0;.6426,-4.3848,0;.8707,2.5185,0;2.6125,1.5125,0;2.5983,-1.5053,0;3.2393,-4.8916,0;-1.0921,-5.3802,0;1.1403,-5.2521,0;2.3772,-3.3893,0;-.1293,2.5185,0;1.8707,2.5185,0;.8707,3.5185,0;6.276,-3.656,0;6.2876,-2.1567,0;-.4326,-.2506,0;.8712,-.9993,0;4.9749,-4.4013,0;-.4338,1.2576,0;4.9894,-1.3962,0;3.9121,-.2597,0;3.9191,1.2491,0;-.4736,-4.4488,0;.0241,-5.3162,0;1.7588,-4.3207,0;1.2611,-3.4534,0;.3937,-3.9511,0;2.1639,-1.7529,0;-1.5244,-5.1291,0;.8892,-5.6845,0;
Duplicates	DB08976_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08976_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08976_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08976_s0.sdf