CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107954_s0 (8513)

Formula C₁₂H₁₃N₃O₄

MW 263.25

InChIKey CTNLAWPZTWOXIY-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 0.1953

PSA 100.02

MR 69.8549

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.9607

PM7_Total_Energy_ev -3387.78638

PM7_Electronic_Energy_ev -20826.2623

PM7_Dipole_Debye 5.76481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.355

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 281.88

PM7_COSMO_Volue_cubic_ang 294.58

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 9.355

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 3.0843190956255158

OPENEYE_Name ~{N}-[4-[(4~{R})-4-(hydroxycarbamoyl)-4,5-dihydrooxazol-2-yl]phenyl]acetamide

SMILES c1cc(ccc1C2=NC(CO2)C(=O)NO)NC(=O)C

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(cc1)NC(=O)C

InChI 1/C12H13N3O4/c1-7(16)13-9-4-2-8(3-5-9)12-14-10(6-19-12)11(17)15-18/h2-5,10,18H,6H2,1H3,(H,13,16)(H,15,17)/f/h13,15H

InChI_3D 1S/C12H13N3O4/c1-7(16)13-9-4-2-8(3-5-9)12-14-10(6-19-12)11(17)15-18/h2-5,10,18H,6H2,1H3,(H,13,16)(H,15,17)/t10-/m1/s1

AuxInfo 1/1/N:12,1,2,3,4,10,9,5,6,11,8,7,14,13,15,17,16,19,18/E:(2,3)(4,5)/F:m/E:m/rA:32cCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8s10;s9;d7s11;s6s9;s8;d8;d9;s7s10;s15;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s14;s15;s19;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;4.1774,1.8784,0;1.3131,.9519,0;.1036,-.9946,0;6.0517,3.3948,0;-.3065,.9519,0;;5.3094,4.0649,0;1.0014,0,0;5.8425,2.4169,0;1.0168,-1.4022,0;-.7059,-1.5817,0;7.0031,3.7026,0;.5007,1.5426,0;1.1205,-2.3968,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;5.6445,4.436,0;4.9744,3.6938,0;4.9383,4.4,0;6.2136,2.0819,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL107954_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107954_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107954_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107954_s0.sdf

Formula	C₁₂H₁₃N₃O₄
MW	263.25
InChIKey	CTNLAWPZTWOXIY-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	0.1953
PSA	100.02
MR	69.8549
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.9607
PM7_Total_Energy_ev	-3387.78638
PM7_Electronic_Energy_ev	-20826.2623
PM7_Dipole_Debye	5.76481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.355
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	281.88
PM7_COSMO_Volue_cubic_ang	294.58
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	9.355
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	3.0843190956255158
OPENEYE_Name	~{N}-[4-[(4~{R})-4-(hydroxycarbamoyl)-4,5-dihydrooxazol-2-yl]phenyl]acetamide
SMILES	c1cc(ccc1C2=NC(CO2)C(=O)NO)NC(=O)C
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccc(cc1)NC(=O)C
InChI	1/C12H13N3O4/c1-7(16)13-9-4-2-8(3-5-9)12-14-10(6-19-12)11(17)15-18/h2-5,10,18H,6H2,1H3,(H,13,16)(H,15,17)/f/h13,15H
InChI_3D	1S/C12H13N3O4/c1-7(16)13-9-4-2-8(3-5-9)12-14-10(6-19-12)11(17)15-18/h2-5,10,18H,6H2,1H3,(H,13,16)(H,15,17)/t10-/m1/s1
AuxInfo	1/1/N:12,1,2,3,4,10,9,5,6,11,8,7,14,13,15,17,16,19,18/E:(2,3)(4,5)/F:m/E:m/rA:32cCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8s10;s9;d7s11;s6s9;s8;d8;d9;s7s10;s15;s1;s2;s3;s4;s10;s10;s11;s12;s12;s12;s14;s15;s19;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;4.1774,1.8784,0;1.3131,.9519,0;.1036,-.9946,0;6.0517,3.3948,0;-.3065,.9519,0;;5.3094,4.0649,0;1.0014,0,0;5.8425,2.4169,0;1.0168,-1.4022,0;-.7059,-1.5817,0;7.0031,3.7026,0;.5007,1.5426,0;1.1205,-2.3968,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;5.6445,4.436,0;4.9744,3.6938,0;4.9383,4.4,0;6.2136,2.0819,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL107954_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107954_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107954_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107954_s0.sdf