CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13077_p7 (10841)

Formula C₁₄H₁₈FN₄O₃

MW 309.32

InChIKey QLUWQAFDTNAYPN-VUNNNLRNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 0.556

PSA 69.81

MR 93.3045

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.02519

PM7_Total_Energy_ev -4050.64584

PM7_Electronic_Energy_ev -27724.08449

PM7_Dipole_Debye 20.23867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.762

PM7_LUMO_Energy_ev -4.322

PM7_COSMO_Area_square_ang 317.77

PM7_COSMO_Volue_cubic_ang 345.72

PM7_Electron_Affinity_ev 4.322

PM7_Ionization_Energy_ev 11.762

PM7_Energy_Gap_ev 7.44

PM7_Global_Hardness_ev 3.72

PM7_Global_Softness_ev 0.26881720430107525

PM7_Chemical_Potential_ev -8.042

PM7_Electronigativity_ev 8.042

PM7_Back_Donation_Energy_ev -0.93

PM7_Electrophilicity_ev 8.692710215053763

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

SMILES c1cc(c(cc1N2C(=O)OC(C2)CO)F)N3C=N[NH+](CC3)C

Canonical_SMILES OC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CC[NH+](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/p+1/fC14H18FN4O3/h17H/q+1

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/p+1/t11-/m1/s1

AuxInfo 1/1/N:13,1,2,10,9,3,11,14,7,4,12,6,5,8,22,15,18,16,17,21,19,20/F:m/rA:40cCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHH/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;s18;/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;1.5118,2.2777,0;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;1.8942,1.9555,0;1.1294,2.5998,0;1.8339,2.6601,0;1.6587,-7.8364,0;.6644,-7.73,0;1.4592,-9.0722,0;.5454,1.8953,0;

Duplicates DB13077_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13077_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13077_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13077_p7.sdf

Formula	C₁₄H₁₈FN₄O₃
MW	309.32
InChIKey	QLUWQAFDTNAYPN-VUNNNLRNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	0.556
PSA	69.81
MR	93.3045
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.02519
PM7_Total_Energy_ev	-4050.64584
PM7_Electronic_Energy_ev	-27724.08449
PM7_Dipole_Debye	20.23867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.762
PM7_LUMO_Energy_ev	-4.322
PM7_COSMO_Area_square_ang	317.77
PM7_COSMO_Volue_cubic_ang	345.72
PM7_Electron_Affinity_ev	4.322
PM7_Ionization_Energy_ev	11.762
PM7_Energy_Gap_ev	7.44
PM7_Global_Hardness_ev	3.72
PM7_Global_Softness_ev	0.26881720430107525
PM7_Chemical_Potential_ev	-8.042
PM7_Electronigativity_ev	8.042
PM7_Back_Donation_Energy_ev	-0.93
PM7_Electrophilicity_ev	8.692710215053763
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-[(1~{S})-1-methyl-5,6-dihydro-1~{H}-1,2,4-triazin-1-ium-4-yl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	c1cc(c(cc1N2C(=O)OC(C2)CO)F)N3C=N[NH+](CC3)C
Canonical_SMILES	OC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CC[NH+](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/p+1/fC14H18FN4O3/h17H/q+1
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/p+1/t11-/m1/s1
AuxInfo	1/1/N:13,1,2,10,9,3,11,14,7,4,12,6,5,8,22,15,18,16,17,21,19,20/F:m/rA:40cCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHH/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;s18;/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;1.5118,2.2777,0;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;1.8942,1.9555,0;1.1294,2.5998,0;1.8339,2.6601,0;1.6587,-7.8364,0;.6644,-7.73,0;1.4592,-9.0722,0;.5454,1.8953,0;
Duplicates	DB13077_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13077_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13077_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13077_p7.sdf