CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12954_s0 (10718)

Formula C₁₄H₁₄N₄O₄

MW 302.29

InChIKey ODKYYBOHSVLGNU-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 0.042

PSA 101.38

MR 84.3614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.80432

PM7_Total_Energy_ev -3829.95898

PM7_Electronic_Energy_ev -24631.14536

PM7_Dipole_Debye 3.80586

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev -1.057

PM7_COSMO_Area_square_ang 321.94

PM7_COSMO_Volue_cubic_ang 337.36

PM7_Electron_Affinity_ev 1.057

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -5.283

PM7_Electronigativity_ev 5.283

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 3.302187529578798

OPENEYE_Name (4~{S})-4-[(~{E})-[4-[(~{E})-[(4~{R})-3-oxoisoxazolidin-4-yl]iminomethyl]phenyl]methyleneamino]isoxazolidin-3-one

SMILES c1cc(ccc1C=NC2C(=O)NOC2)C=NC3C(=O)NOC3

Canonical_SMILES O=C1NOC[C@@H]1/N=C/c1ccc(cc1)/C=N/[C@@H]1CONC1=O

InChI 1/C14H14N4O4/c19-13-11(7-21-17-13)15-5-9-1-2-10(4-3-9)6-16-12-8-22-18-14(12)20/h1-6,11-12H,7-8H2,(H,17,19)(H,18,20)/f/h17-18H

InChI_3D 1S/C14H14N4O4/c19-13-11(7-21-17-13)15-5-9-1-2-10(4-3-9)6-16-12-8-22-18-14(12)20/h1-6,11-12H,7-8H2,(H,17,19)(H,18,20)/b15-5+,16-6+/t11-,12+

AuxInfo 1/1/N:1,2,3,4,9,10,11,12,5,6,13,14,7,8,15,16,17,18,19,20,21,22/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/gE:(1,2)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s5;s6;;;s7s11;s8s12;w9s13;w10s14;s7;s8;d7;d8;s11s17;s12s18;s1;s2;s3;s4;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;/rC:-1.4135,-3.161,0;-1.3093,-4.1608,0;.3122,-2.9812,0;.4164,-3.981,0;-.6022,-2.5763,0;-.3938,-4.5759,0;1.0015,0,0;-1.9975,-7.1522,0;-.7059,-1.5817,0;-.2902,-5.5705,0;-.3065,.9518,0;-.6895,-8.104,0;;-.996,-7.1522,0;.1037,-.9946,0;-1.0997,-6.1576,0;1.3133,.9518,0;-2.3093,-8.104,0;1.5883,-.8097,0;-2.5843,-6.3425,0;.5008,1.5426,0;-1.4968,-8.6948,0;-1.8698,-2.9566,0;-1.7149,-4.4532,0;.7165,-2.6871,0;.8736,-4.1834,0;-1.1625,-1.3779,0;.1664,-5.7743,0;-.7634,.7487,0;-.5571,1.3845,0;-.2326,-7.9009,0;-.4389,-8.5366,0;-.4893,-.1031,0;-.5068,-7.0491,0;1.789,1.1056,0;-2.7851,-8.2578,0;

Duplicates DB12954_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12954_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12954_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12954_s0.sdf

Formula	C₁₄H₁₄N₄O₄
MW	302.29
InChIKey	ODKYYBOHSVLGNU-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	0.042
PSA	101.38
MR	84.3614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.80432
PM7_Total_Energy_ev	-3829.95898
PM7_Electronic_Energy_ev	-24631.14536
PM7_Dipole_Debye	3.80586
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	-1.057
PM7_COSMO_Area_square_ang	321.94
PM7_COSMO_Volue_cubic_ang	337.36
PM7_Electron_Affinity_ev	1.057
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-5.283
PM7_Electronigativity_ev	5.283
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	3.302187529578798
OPENEYE_Name	(4~{S})-4-[(~{E})-[4-[(~{E})-[(4~{R})-3-oxoisoxazolidin-4-yl]iminomethyl]phenyl]methyleneamino]isoxazolidin-3-one
SMILES	c1cc(ccc1C=NC2C(=O)NOC2)C=NC3C(=O)NOC3
Canonical_SMILES	O=C1NOC[C@@H]1/N=C/c1ccc(cc1)/C=N/[C@@H]1CONC1=O
InChI	1/C14H14N4O4/c19-13-11(7-21-17-13)15-5-9-1-2-10(4-3-9)6-16-12-8-22-18-14(12)20/h1-6,11-12H,7-8H2,(H,17,19)(H,18,20)/f/h17-18H
InChI_3D	1S/C14H14N4O4/c19-13-11(7-21-17-13)15-5-9-1-2-10(4-3-9)6-16-12-8-22-18-14(12)20/h1-6,11-12H,7-8H2,(H,17,19)(H,18,20)/b15-5+,16-6+/t11-,12+
AuxInfo	1/1/N:1,2,3,4,9,10,11,12,5,6,13,14,7,8,15,16,17,18,19,20,21,22/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/gE:(1,2)/F:m/E:m/rA:36cCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s5;s6;;;s7s11;s8s12;w9s13;w10s14;s7;s8;d7;d8;s11s17;s12s18;s1;s2;s3;s4;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;/rC:-1.4135,-3.161,0;-1.3093,-4.1608,0;.3122,-2.9812,0;.4164,-3.981,0;-.6022,-2.5763,0;-.3938,-4.5759,0;1.0015,0,0;-1.9975,-7.1522,0;-.7059,-1.5817,0;-.2902,-5.5705,0;-.3065,.9518,0;-.6895,-8.104,0;;-.996,-7.1522,0;.1037,-.9946,0;-1.0997,-6.1576,0;1.3133,.9518,0;-2.3093,-8.104,0;1.5883,-.8097,0;-2.5843,-6.3425,0;.5008,1.5426,0;-1.4968,-8.6948,0;-1.8698,-2.9566,0;-1.7149,-4.4532,0;.7165,-2.6871,0;.8736,-4.1834,0;-1.1625,-1.3779,0;.1664,-5.7743,0;-.7634,.7487,0;-.5571,1.3845,0;-.2326,-7.9009,0;-.4389,-8.5366,0;-.4893,-.1031,0;-.5068,-7.0491,0;1.789,1.1056,0;-2.7851,-8.2578,0;
Duplicates	DB12954_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12954_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12954_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12954_s0.sdf