CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12796 (10574)

Formula C₁₈H₁₅F₃N₄O₄

MW 408.34

InChIKey SULYVXZZUMRQAX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 3.0251

PSA 87.91

MR 100.695

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.12272

PM7_Total_Energy_ev -5732.84426

PM7_Electronic_Energy_ev -40580.34725

PM7_Dipole_Debye 6.4244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -1.431

PM7_COSMO_Area_square_ang 379.41

PM7_COSMO_Volue_cubic_ang 420.53

PM7_Electron_Affinity_ev 1.431

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -5.132

PM7_Electronigativity_ev 5.132

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 3.5581496892731694

OPENEYE_Name (5~{S})-5-[(isoxazol-3-ylamino)methyl]-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]oxazolidin-2-one

SMILES c1conc1NCC2CN(C(=O)O2)c3cc(c(c(c3F)F)N4C=CC(=O)CC4)F

Canonical_SMILES O=C1CCN(C=C1)c1c(F)cc(c(c1F)F)N1C[C@@H](OC1=O)CNc1ccon1

InChI 1/C18H15F3N4O4/c19-12-7-13(15(20)16(21)17(12)24-4-1-10(26)2-5-24)25-9-11(29-18(25)27)8-22-14-3-6-28-23-14/h1,3-4,6-7,11H,2,5,8-9H2,(H,22,23)/f/h22H

InChI_3D 1S/C18H15F3N4O4/c19-12-7-13(15(20)16(21)17(12)24-4-1-10(26)2-5-24)25-9-11(29-18(25)27)8-22-14-3-6-28-23-14/h1,3-4,6-7,11H,2,5,8-9H2,(H,22,23)/t11-/m0/s1

AuxInfo 1/1/N:10,14,1,11,15,3,2,18,16,12,17,6,4,9,7,8,5,13,27,28,29,22,19,20,21,23,24,25,26/F:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNOOOOFFFHHHHHHHHHHHHHHH/rB:;d1;d2;;s2d5;s4;s5d7;s1;;d10;s10;;s12;s14;;s16;s17;d9;s5s11s15;s4s13s16;s9s18;d12;d13;s3s19;s13s17;s6;s7;s8;s1;s2;s3;s10;s11;s14;s14;s15;s15;s16;s16;s17;s18;s18;s22;/rC:.8589,11.6828,0;-.8721,4.5105,0;1.8528,11.7928,0;-.0089,5.0155,0;0,3.0104,0;-.872,3.5104,0;.8631,4.5155,0;.872,3.5104,0;.6587,10.7015,0;-.8675,.4975,0;-.8675,1.5027,0;;.7951,6.6069,0;.8675,.4975,0;.8675,1.5027,0;-.8267,6.5996,0;-.5205,7.5516,0;-.3496,9.2932,0;1.5289,10.2057,0;0,2.0104,0;-.0133,6.0155,0;-.252,10.2885,0;0,-1,0;1.7474,6.3019,0;2.2702,10.8837,0;.4797,7.5606,0;-1.7373,3.0091,0;1.7261,5.0206,0;1.7395,3.013,0;.5218,12.0521,0;-1.3058,4.7592,0;2.0991,12.228,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0747,6.1655,0;-1.2843,6.8013,0;-1.0101,7.6532,0;-.8473,9.3421,0;.148,9.2444,0;-.6586,10.5795,0;

Duplicates DB12796

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12796.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12796.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12796.sdf

Formula	C₁₈H₁₅F₃N₄O₄
MW	408.34
InChIKey	SULYVXZZUMRQAX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	3.0251
PSA	87.91
MR	100.695
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.12272
PM7_Total_Energy_ev	-5732.84426
PM7_Electronic_Energy_ev	-40580.34725
PM7_Dipole_Debye	6.4244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-1.431
PM7_COSMO_Area_square_ang	379.41
PM7_COSMO_Volue_cubic_ang	420.53
PM7_Electron_Affinity_ev	1.431
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-5.132
PM7_Electronigativity_ev	5.132
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	3.5581496892731694
OPENEYE_Name	(5~{S})-5-[(isoxazol-3-ylamino)methyl]-3-[2,3,5-trifluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]oxazolidin-2-one
SMILES	c1conc1NCC2CN(C(=O)O2)c3cc(c(c(c3F)F)N4C=CC(=O)CC4)F
Canonical_SMILES	O=C1CCN(C=C1)c1c(F)cc(c(c1F)F)N1C[C@@H](OC1=O)CNc1ccon1
InChI	1/C18H15F3N4O4/c19-12-7-13(15(20)16(21)17(12)24-4-1-10(26)2-5-24)25-9-11(29-18(25)27)8-22-14-3-6-28-23-14/h1,3-4,6-7,11H,2,5,8-9H2,(H,22,23)/f/h22H
InChI_3D	1S/C18H15F3N4O4/c19-12-7-13(15(20)16(21)17(12)24-4-1-10(26)2-5-24)25-9-11(29-18(25)27)8-22-14-3-6-28-23-14/h1,3-4,6-7,11H,2,5,8-9H2,(H,22,23)/t11-/m0/s1
AuxInfo	1/1/N:10,14,1,11,15,3,2,18,16,12,17,6,4,9,7,8,5,13,27,28,29,22,19,20,21,23,24,25,26/F:m/rA:44cCCCCCCCCCCCCCCCCCCNNNNOOOOFFFHHHHHHHHHHHHHHH/rB:;d1;d2;;s2d5;s4;s5d7;s1;;d10;s10;;s12;s14;;s16;s17;d9;s5s11s15;s4s13s16;s9s18;d12;d13;s3s19;s13s17;s6;s7;s8;s1;s2;s3;s10;s11;s14;s14;s15;s15;s16;s16;s17;s18;s18;s22;/rC:.8589,11.6828,0;-.8721,4.5105,0;1.8528,11.7928,0;-.0089,5.0155,0;0,3.0104,0;-.872,3.5104,0;.8631,4.5155,0;.872,3.5104,0;.6587,10.7015,0;-.8675,.4975,0;-.8675,1.5027,0;;.7951,6.6069,0;.8675,.4975,0;.8675,1.5027,0;-.8267,6.5996,0;-.5205,7.5516,0;-.3496,9.2932,0;1.5289,10.2057,0;0,2.0104,0;-.0133,6.0155,0;-.252,10.2885,0;0,-1,0;1.7474,6.3019,0;2.2702,10.8837,0;.4797,7.5606,0;-1.7373,3.0091,0;1.7261,5.0206,0;1.7395,3.013,0;.5218,12.0521,0;-1.3058,4.7592,0;2.0991,12.228,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0747,6.1655,0;-1.2843,6.8013,0;-1.0101,7.6532,0;-.8473,9.3421,0;.148,9.2444,0;-.6586,10.5795,0;
Duplicates	DB12796
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12796.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12796.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12796.sdf