CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16567_s0_p0_t1 (13044)

Formula C₁₃H₁₇N₄O₆

MW 325.3

InChIKey YVQVOQKFMFRVGR-UUHUZILKNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.2879

PSA 114.53

MR 87.7527

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.29833

PM7_Total_Energy_ev -4330.19568

PM7_Electronic_Energy_ev -29437.54688

PM7_Dipole_Debye 20.2068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.002

PM7_LUMO_Energy_ev -4.492

PM7_COSMO_Area_square_ang 333.29

PM7_COSMO_Volue_cubic_ang 362.44

PM7_Electron_Affinity_ev 4.492

PM7_Ionization_Energy_ev 12.002

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -8.247

PM7_Electronigativity_ev 8.247

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 9.056326098535287

OPENEYE_Name (5~{S})-5-(morpholin-4-ium-4-ylmethyl)-3-[(~{E})-(5-nitro-2-furyl)methyleneamino]oxazolidin-2-one

SMILES c1cc(oc1C=NN2C(=O)OC(C2)C[NH+]3CCOCC3)N(=O)=O

Canonical_SMILES O=C1O[C@H](CN1/N=C/c1ccc(o1)N(=O)=O)C[NH+]1CCOCC1

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/p+1/fC13H17N4O6/h15H/q+1

InChI_3D 1S/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/p+1/b14-7+/t11-/m0/s1

AuxInfo 1/1/N:1,2,8,9,10,11,6,13,7,3,12,4,5,14,17,15,16,18,19,20,23,21,22/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:17.5/rA:40cCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s3;;;;s8;s9;s7;s12;w6;s5s7s14;s4;s8s9s13;d5;d16;d16;s3s4;s5s12;s10s11;s1;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s17;/rC:6.8167,-6.006,0;7.7151,-6.4485,0;6.9623,-5.0167,0;8.4154,-5.7325,0;4.7103,-2.9034,0;6.2454,-4.3195,0;3.5797,-4.0661,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.1147,-3.1808,0;1.9911,-1.8392,0;5.2832,-4.5918,0;4.5663,-3.8946,0;9.4049,-5.8769,0;.8675,-.4975,0;5.595,-2.4372,0;10.0248,-5.0922,0;9.7746,-6.8061,0;7.9476,-4.8434,0;3.8087,-2.4606,0;.8675,1.5129,0;6.374,-6.2384,0;7.7994,-6.9414,0;6.3681,-3.8348,0;3.716,-4.5472,0;3.1153,-4.2515,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.6993,-3.4592,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;

Duplicates DB16567_s0_p0_t1;DB16567_s0_p7_t0;DB16567_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16567_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16567_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16567_s0_p0_t1.sdf

Formula	C₁₃H₁₇N₄O₆
MW	325.3
InChIKey	YVQVOQKFMFRVGR-UUHUZILKNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.2879
PSA	114.53
MR	87.7527
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.29833
PM7_Total_Energy_ev	-4330.19568
PM7_Electronic_Energy_ev	-29437.54688
PM7_Dipole_Debye	20.2068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.002
PM7_LUMO_Energy_ev	-4.492
PM7_COSMO_Area_square_ang	333.29
PM7_COSMO_Volue_cubic_ang	362.44
PM7_Electron_Affinity_ev	4.492
PM7_Ionization_Energy_ev	12.002
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-8.247
PM7_Electronigativity_ev	8.247
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	9.056326098535287
OPENEYE_Name	(5~{S})-5-(morpholin-4-ium-4-ylmethyl)-3-[(~{E})-(5-nitro-2-furyl)methyleneamino]oxazolidin-2-one
SMILES	c1cc(oc1C=NN2C(=O)OC(C2)C[NH+]3CCOCC3)N(=O)=O
Canonical_SMILES	O=C1O[C@H](CN1/N=C/c1ccc(o1)N(=O)=O)C[NH+]1CCOCC1
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/p+1/fC13H17N4O6/h15H/q+1
InChI_3D	1S/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/p+1/b14-7+/t11-/m0/s1
AuxInfo	1/1/N:1,2,8,9,10,11,6,13,7,3,12,4,5,14,17,15,16,18,19,20,23,21,22/E:(3,4)(5,6)(19,20)/F:m/E:m/CRV:17.5/rA:40cCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s3;;;;s8;s9;s7;s12;w6;s5s7s14;s4;s8s9s13;d5;d16;d16;s3s4;s5s12;s10s11;s1;s2;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s17;/rC:6.8167,-6.006,0;7.7151,-6.4485,0;6.9623,-5.0167,0;8.4154,-5.7325,0;4.7103,-2.9034,0;6.2454,-4.3195,0;3.5797,-4.0661,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.1147,-3.1808,0;1.9911,-1.8392,0;5.2832,-4.5918,0;4.5663,-3.8946,0;9.4049,-5.8769,0;.8675,-.4975,0;5.595,-2.4372,0;10.0248,-5.0922,0;9.7746,-6.8061,0;7.9476,-4.8434,0;3.8087,-2.4606,0;.8675,1.5129,0;6.374,-6.2384,0;7.7994,-6.9414,0;6.3681,-3.8348,0;3.716,-4.5472,0;3.1153,-4.2515,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.6993,-3.4592,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;
Duplicates	DB16567_s0_p0_t1;DB16567_s0_p7_t0;DB16567_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16567_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16567_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16567_s0_p0_t1.sdf