CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01230_s0_p0_t0 (1444)

Formula C₉H₈N₂O₂

MW 176.17

InChIKey NRNCYVBFPDDJNE-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 0.7351

PSA 64.68

MR 49.9114

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.68192

PM7_Total_Energy_ev -2175.44136

PM7_Electronic_Energy_ev -11558.81845

PM7_Dipole_Debye 5.65809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev -0.223

PM7_COSMO_Area_square_ang 196.6

PM7_COSMO_Volue_cubic_ang 200.21

PM7_Electron_Affinity_ev 0.223

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 9.519

PM7_Global_Hardness_ev 4.7595

PM7_Global_Softness_ev 0.21010610358230908

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.189875

PM7_Electrophilicity_ev 2.6079741832125225

OPENEYE_Name (5~{S})-2-amino-5-phenyl-oxazol-4-one

SMILES c1ccc(cc1)C2C(=O)N=C(O2)N

Canonical_SMILES O=C1N=C(O[C@H]1c1ccccc1)N

InChI 1/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)/f/h10H2

InChI_3D 1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,11,10,12,13/E:(2,3)(4,5)/F:m/E:m/rA:21cCCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s7d8;s8;d7;s8s9;s1;s2;s3;s4;s5;s9;s11;s11;/rC:-1.8153,3.5569,0;-.8153,3.5612,0;-2.3167,2.6916,0;-.3115,2.6914,0;-1.8128,1.8218,0;-.8077,1.8172,0;;1.3131,.9519,0;-.3065,.9519,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;.5007,1.5426,0;-2.066,3.9895,0;-.5666,3.9949,0;-2.8167,2.6916,0;.1885,2.6935,0;-2.0635,1.3891,0;-.7634,.7488,0;2.3692,1.7486,0;2.6357,.9246,0;

Duplicates DB01230_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01230_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01230_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01230_s0_p0_t0.sdf

Formula	C₉H₈N₂O₂
MW	176.17
InChIKey	NRNCYVBFPDDJNE-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	0.7351
PSA	64.68
MR	49.9114
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.68192
PM7_Total_Energy_ev	-2175.44136
PM7_Electronic_Energy_ev	-11558.81845
PM7_Dipole_Debye	5.65809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	-0.223
PM7_COSMO_Area_square_ang	196.6
PM7_COSMO_Volue_cubic_ang	200.21
PM7_Electron_Affinity_ev	0.223
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	9.519
PM7_Global_Hardness_ev	4.7595
PM7_Global_Softness_ev	0.21010610358230908
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.189875
PM7_Electrophilicity_ev	2.6079741832125225
OPENEYE_Name	(5~{S})-2-amino-5-phenyl-oxazol-4-one
SMILES	c1ccc(cc1)C2C(=O)N=C(O2)N
Canonical_SMILES	O=C1N=C(O[C@H]1c1ccccc1)N
InChI	1/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)/f/h10H2
InChI_3D	1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,11,10,12,13/E:(2,3)(4,5)/F:m/E:m/rA:21cCCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s7d8;s8;d7;s8s9;s1;s2;s3;s4;s5;s9;s11;s11;/rC:-1.8153,3.5569,0;-.8153,3.5612,0;-2.3167,2.6916,0;-.3115,2.6914,0;-1.8128,1.8218,0;-.8077,1.8172,0;;1.3131,.9519,0;-.3065,.9519,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;.5007,1.5426,0;-2.066,3.9895,0;-.5666,3.9949,0;-2.8167,2.6916,0;.1885,2.6935,0;-2.0635,1.3891,0;-.7634,.7488,0;2.3692,1.7486,0;2.6357,.9246,0;
Duplicates	DB01230_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01230_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01230_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01230_s0_p0_t0.sdf