CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13077_p0 (10840)

Formula C₁₄H₁₇FN₄O₃

MW 308.31

InChIKey QLUWQAFDTNAYPN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 0.3418

PSA 68.61

MR 92.3418

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.50966

PM7_Total_Energy_ev -4043.72119

PM7_Electronic_Energy_ev -27388.09444

PM7_Dipole_Debye 6.57593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.783

PM7_LUMO_Energy_ev -0.479

PM7_COSMO_Area_square_ang 314.96

PM7_COSMO_Volue_cubic_ang 341.28

PM7_Electron_Affinity_ev 0.479

PM7_Ionization_Energy_ev 7.783

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -4.131

PM7_Electronigativity_ev 4.131

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 2.336413061336254

OPENEYE_Name (5~{R})-3-[3-fluoro-4-[(1~{S})-1-methyl-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one

SMILES c1cc(c(cc1N2C(=O)OC(C2)CO)F)N3C=NN(CC3)C

Canonical_SMILES OC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CCN(N=C1)C

InChI 1/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3

InChI_3D 1S/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:13,1,2,10,9,3,11,14,7,4,12,6,5,8,22,15,18,16,17,21,19,20/rA:39cCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s9;;s11;;s12;d7;s5s7s9;s4s8s11;s10s13s15;d8;s8s12;s14;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s21;/rC:-.0046,-2.9976,0;-.0045,-1.9975,0;1.7306,-3.0026,0;.8586,-3.5026,0;.8675,-1.4975,0;1.7395,-1.9975,0;1.735,0,0;.0406,-5.0869,0;;0,1.0052,0;1.6624,-5.0939,0;1.3477,-6.0431,0;.8675,2.5129,0;1.1616,-7.7832,0;1.735,1.0052,0;.8675,-.4975,0;.8542,-4.5026,0;.8675,1.5129,0;-.9091,-4.7735,0;.3475,-6.0433,0;1.0552,-8.7775,0;2.607,-1.5001,0;-.4383,-3.2463,0;-.4371,-1.7469,0;2.1621,-3.2552,0;2.1676,-.2506,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9142,-4.6619,0;2.1181,-5.2995,0;1.8364,-6.149,0;.3675,2.5129,0;1.3675,2.5129,0;.8675,3.0129,0;1.6587,-7.8364,0;.6644,-7.73,0;1.4592,-9.0722,0;

Duplicates DB13077_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13077_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13077_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13077_p0.sdf

Formula	C₁₄H₁₇FN₄O₃
MW	308.31
InChIKey	QLUWQAFDTNAYPN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	0.3418
PSA	68.61
MR	92.3418
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.50966
PM7_Total_Energy_ev	-4043.72119
PM7_Electronic_Energy_ev	-27388.09444
PM7_Dipole_Debye	6.57593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.783
PM7_LUMO_Energy_ev	-0.479
PM7_COSMO_Area_square_ang	314.96
PM7_COSMO_Volue_cubic_ang	341.28
PM7_Electron_Affinity_ev	0.479
PM7_Ionization_Energy_ev	7.783
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-4.131
PM7_Electronigativity_ev	4.131
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	2.336413061336254
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-[(1~{S})-1-methyl-5,6-dihydro-1,2,4-triazin-4-yl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	c1cc(c(cc1N2C(=O)OC(C2)CO)F)N3C=NN(CC3)C
Canonical_SMILES	OC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CCN(N=C1)C
InChI	1/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3
InChI_3D	1S/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:13,1,2,10,9,3,11,14,7,4,12,6,5,8,22,15,18,16,17,21,19,20/rA:39cCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s9;;s11;;s12;d7;s5s7s9;s4s8s11;s10s13s15;d8;s8s12;s14;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s21;/rC:-.0046,-2.9976,0;-.0045,-1.9975,0;1.7306,-3.0026,0;.8586,-3.5026,0;.8675,-1.4975,0;1.7395,-1.9975,0;1.735,0,0;.0406,-5.0869,0;;0,1.0052,0;1.6624,-5.0939,0;1.3477,-6.0431,0;.8675,2.5129,0;1.1616,-7.7832,0;1.735,1.0052,0;.8675,-.4975,0;.8542,-4.5026,0;.8675,1.5129,0;-.9091,-4.7735,0;.3475,-6.0433,0;1.0552,-8.7775,0;2.607,-1.5001,0;-.4383,-3.2463,0;-.4371,-1.7469,0;2.1621,-3.2552,0;2.1676,-.2506,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9142,-4.6619,0;2.1181,-5.2995,0;1.8364,-6.149,0;.3675,2.5129,0;1.3675,2.5129,0;.8675,3.0129,0;1.6587,-7.8364,0;.6644,-7.73,0;1.4592,-9.0722,0;
Duplicates	DB13077_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13077_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13077_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13077_p0.sdf