CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16567_s0_p0_t0 (13043)

Formula C₁₃H₁₆N₄O₆

MW 324.29

InChIKey YVQVOQKFMFRVGR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 0.9651

PSA 117.17

MR 85.2095

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.43273

PM7_Total_Energy_ev -4323.4441

PM7_Electronic_Energy_ev -28895.34191

PM7_Dipole_Debye 5.57971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev -1.716

PM7_COSMO_Area_square_ang 334.38

PM7_COSMO_Volue_cubic_ang 357.7

PM7_Electron_Affinity_ev 1.716

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -5.6455

PM7_Electronigativity_ev 5.6455

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 4.055435837892862

OPENEYE_Name (5~{S})-5-(morpholinomethyl)-3-[(~{E})-(5-nitro-2-furyl)methyleneamino]oxazolidin-2-one

SMILES c1cc(oc1C=NN2C(=O)OC(C2)CN3CCOCC3)[N+](=O)[O-]

Canonical_SMILES O=C1O[C@H](CN1/N=C/c1ccc(o1)[N](=O)O)CN1CCOCC1

InChI 1/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2

InChI_3D 1S/C13H17N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2,(H,19,20)/b14-7+/t11-/m0/s1

AuxInfo 1/0/N:1,2,7,8,10,11,6,13,9,3,12,4,5,14,16,15,17,19,18,20,23,21,22/E:(3,4)(5,6)(19,20)/CRV:17.5/rA:39cCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s3;;;;s7;s8;s9;s12;w6;s5s9s14;s7s8s13;s4;s17;d5;d17;s3s4;s5s12;s10s11;s1;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;/rC:1.8919,-7.7903,0;2.2965,-8.7064,0;2.6387,-7.1254,0;3.2931,-8.6071,0;2.269,-4.0593,0;2.5367,-6.1306,0;;1.735,0,0;.6556,-4.2248,0;0,1.0052,0;1.735,1.0052,0;.8675,-3.2475,0;.8675,-1.4975,0;1.6242,-5.7215,0;1.5222,-4.7267,0;.8675,-.4975,0;3.959,-9.3531,0;4.9381,-9.1495,0;3.2466,-4.2698,0;3.6459,-10.3028,0;3.5053,-7.6251,0;1.8621,-3.1409,0;.8675,1.5129,0;1.4032,-7.6843,0;2.0447,-9.1384,0;2.9419,-5.8377,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;.4512,-4.6811,0;.1806,-4.0688,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3703,-3.1942,0;.3675,-1.4975,0;1.3675,-1.4975,0;

Duplicates DB16567_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16567_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16567_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16567_s0_p0_t0.sdf

Formula	C₁₃H₁₆N₄O₆
MW	324.29
InChIKey	YVQVOQKFMFRVGR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	0.9651
PSA	117.17
MR	85.2095
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.43273
PM7_Total_Energy_ev	-4323.4441
PM7_Electronic_Energy_ev	-28895.34191
PM7_Dipole_Debye	5.57971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	-1.716
PM7_COSMO_Area_square_ang	334.38
PM7_COSMO_Volue_cubic_ang	357.7
PM7_Electron_Affinity_ev	1.716
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-5.6455
PM7_Electronigativity_ev	5.6455
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	4.055435837892862
OPENEYE_Name	(5~{S})-5-(morpholinomethyl)-3-[(~{E})-(5-nitro-2-furyl)methyleneamino]oxazolidin-2-one
SMILES	c1cc(oc1C=NN2C(=O)OC(C2)CN3CCOCC3)[N+](=O)[O-]
Canonical_SMILES	O=C1O[C@H](CN1/N=C/c1ccc(o1)[N](=O)O)CN1CCOCC1
InChI	1/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2
InChI_3D	1S/C13H17N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2,(H,19,20)/b14-7+/t11-/m0/s1
AuxInfo	1/0/N:1,2,7,8,10,11,6,13,9,3,12,4,5,14,16,15,17,19,18,20,23,21,22/E:(3,4)(5,6)(19,20)/CRV:17.5/rA:39cCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s3;;;;s7;s8;s9;s12;w6;s5s9s14;s7s8s13;s4;s17;d5;d17;s3s4;s5s12;s10s11;s1;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;/rC:1.8919,-7.7903,0;2.2965,-8.7064,0;2.6387,-7.1254,0;3.2931,-8.6071,0;2.269,-4.0593,0;2.5367,-6.1306,0;;1.735,0,0;.6556,-4.2248,0;0,1.0052,0;1.735,1.0052,0;.8675,-3.2475,0;.8675,-1.4975,0;1.6242,-5.7215,0;1.5222,-4.7267,0;.8675,-.4975,0;3.959,-9.3531,0;4.9381,-9.1495,0;3.2466,-4.2698,0;3.6459,-10.3028,0;3.5053,-7.6251,0;1.8621,-3.1409,0;.8675,1.5129,0;1.4032,-7.6843,0;2.0447,-9.1384,0;2.9419,-5.8377,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;.4512,-4.6811,0;.1806,-4.0688,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3703,-3.1942,0;.3675,-1.4975,0;1.3675,-1.4975,0;
Duplicates	DB16567_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16567_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16567_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16567_s0_p0_t0.sdf