CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182541_p0_t0 (97602)

Formula C₁₂H₁₁N₃O₂

MW 229.24

InChIKey FGTZCVGIFPOOSE-DLGLGFIGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.0864

PSA 80.47

MR 66.5751

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.35804

PM7_Total_Energy_ev -2770.55996

PM7_Electronic_Energy_ev -17055.85878

PM7_Dipole_Debye 7.72343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.241

PM7_COSMO_Area_square_ang 246.91

PM7_COSMO_Volue_cubic_ang 261.55

PM7_Electron_Affinity_ev 0.241

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 2.3292266966966966

OPENEYE_Name (5~{R})-2-amino-5-(1~{H}-indol-3-ylmethyl)oxazol-4-one

SMILES c1ccc2c(c1)c(c[nH]2)CC3C(=O)N=C(O3)N

Canonical_SMILES NC1=NC(=O)[C@H](O1)Cc1c[nH]c2c1cccc2

InChI 1/C12H11N3O2/c13-12-15-11(16)10(17-12)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H2,13,15,16)/f/h13H2

InChI_3D 1S/C12H11N3O2/c13-12-15-11(16)10(17-12)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H2,13,15,16)/t10-/m1/s1

AuxInfo 1/1/N:1,2,3,4,12,5,7,6,8,11,9,10,15,14,13,16,17/F:m/rA:28cCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s9;s7s11;s9d10;s5s8;s10;d9;s10s11;s1;s2;s3;s4;s5;s11;s12;s12;s14;s15;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.4562,-2.5194,0;4.6264,-4.1323,0;3.5435,-2.9279,0;3.0028,-1.2636,0;5.1258,-3.264,0;2.6938,1.3169,0;5.0337,-5.0456,0;4.6635,-1.5411,0;3.6439,-3.9231,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.0542,-3.0309,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;4.7401,-5.4503,0;5.531,-5.0975,0;

Duplicates ChEBI182541_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182541_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182541_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182541_p0_t0.sdf

Formula	C₁₂H₁₁N₃O₂
MW	229.24
InChIKey	FGTZCVGIFPOOSE-DLGLGFIGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.0864
PSA	80.47
MR	66.5751
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.35804
PM7_Total_Energy_ev	-2770.55996
PM7_Electronic_Energy_ev	-17055.85878
PM7_Dipole_Debye	7.72343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.241
PM7_COSMO_Area_square_ang	246.91
PM7_COSMO_Volue_cubic_ang	261.55
PM7_Electron_Affinity_ev	0.241
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	2.3292266966966966
OPENEYE_Name	(5~{R})-2-amino-5-(1~{H}-indol-3-ylmethyl)oxazol-4-one
SMILES	c1ccc2c(c1)c(c[nH]2)CC3C(=O)N=C(O3)N
Canonical_SMILES	NC1=NC(=O)[C@H](O1)Cc1c[nH]c2c1cccc2
InChI	1/C12H11N3O2/c13-12-15-11(16)10(17-12)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H2,13,15,16)/f/h13H2
InChI_3D	1S/C12H11N3O2/c13-12-15-11(16)10(17-12)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H2,13,15,16)/t10-/m1/s1
AuxInfo	1/1/N:1,2,3,4,12,5,7,6,8,11,9,10,15,14,13,16,17/F:m/rA:28cCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s9;s7s11;s9d10;s5s8;s10;d9;s10s11;s1;s2;s3;s4;s5;s11;s12;s12;s14;s15;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.4562,-2.5194,0;4.6264,-4.1323,0;3.5435,-2.9279,0;3.0028,-1.2636,0;5.1258,-3.264,0;2.6938,1.3169,0;5.0337,-5.0456,0;4.6635,-1.5411,0;3.6439,-3.9231,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.0542,-3.0309,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;4.7401,-5.4503,0;5.531,-5.0975,0;
Duplicates	ChEBI182541_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182541_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182541_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182541_p0_t0.sdf