CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107152_s0_t0 (7608)

Formula C₁₇H₁₅N₃O₆

MW 357.32

InChIKey PSICPJYPYQRIGO-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 2.0657

PSA 129.81

MR 93.7627

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.4146

PM7_Total_Energy_ev -4615.33111

PM7_Electronic_Energy_ev -31393.4404

PM7_Dipole_Debye 7.94966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev -1.454

PM7_COSMO_Area_square_ang 366.5

PM7_COSMO_Volue_cubic_ang 391.96

PM7_Electron_Affinity_ev 1.454

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -5.497

PM7_Electronigativity_ev 5.497

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 3.7369538708879544

OPENEYE_Name (4~{R})-2-[4-[(3-nitrophenoxy)methyl]phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid

SMILES c1cc(cc(c1)OCc2ccc(cc2)C3=NC(CO3)C(=O)NO)[N+](=O)[O-]

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(cc1)COc1cccc(c1)[N](=O)O

InChI 1/C17H15N3O6/c21-16(19-22)15-10-26-17(18-15)12-6-4-11(5-7-12)9-25-14-3-1-2-13(8-14)20(23)24/h1-8,15,22H,9-10H2,(H,19,21)/f/h19H

InChI_3D 1S/C17H16N3O6/c21-16(19-22)15-10-26-17(18-15)12-6-4-11(5-7-12)9-25-14-3-1-2-13(8-14)20(23)24/h1-8,15,22H,9-10H2,(H,19,21)(H,23,24)/t15-/m1/s1

AuxInfo 1/1/N:1,6,7,4,5,2,3,8,17,15,10,9,11,12,16,14,13,18,19,20,22,25,21,23,26,24/E:(4,5)(6,7)(23,24)/F:m/E:m/CRV:20.5/rA:41cCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s9;;;s14s15;s10;d13s16;s14;s11;s20;d14;d20;s13s15;s19;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s17;s19;s25;/rC:7.3642,.166,0;2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;8.3148,.4766,0;6.6181,.8396,0;7.7807,2.1274,0;2.2646,1.2597,0;4.1774,1.8784,0;8.5269,1.4538,0;6.8226,1.8238,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;5.1289,2.1861,0;1.0014,0,0;1.0168,-1.4022,0;9.4788,1.7602,0;9.6894,2.7378,0;-.7059,-1.5817,0;10.2201,1.089,0;.5007,1.5426,0;1.1205,-2.3968,0;6.0803,2.4939,0;7.2603,-.3231,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;8.6859,.1415,0;6.1428,.6844,0;7.8868,2.6161,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;4.975,2.6619,0;5.2827,1.7104,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL107152_s0_t0;CHEMBL107152_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107152_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107152_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107152_s0_t0.sdf

Formula	C₁₇H₁₅N₃O₆
MW	357.32
InChIKey	PSICPJYPYQRIGO-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	2.0657
PSA	129.81
MR	93.7627
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.4146
PM7_Total_Energy_ev	-4615.33111
PM7_Electronic_Energy_ev	-31393.4404
PM7_Dipole_Debye	7.94966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	-1.454
PM7_COSMO_Area_square_ang	366.5
PM7_COSMO_Volue_cubic_ang	391.96
PM7_Electron_Affinity_ev	1.454
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-5.497
PM7_Electronigativity_ev	5.497
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	3.7369538708879544
OPENEYE_Name	(4~{R})-2-[4-[(3-nitrophenoxy)methyl]phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(cc(c1)OCc2ccc(cc2)C3=NC(CO3)C(=O)NO)[N+](=O)[O-]
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccc(cc1)COc1cccc(c1)[N](=O)O
InChI	1/C17H15N3O6/c21-16(19-22)15-10-26-17(18-15)12-6-4-11(5-7-12)9-25-14-3-1-2-13(8-14)20(23)24/h1-8,15,22H,9-10H2,(H,19,21)/f/h19H
InChI_3D	1S/C17H16N3O6/c21-16(19-22)15-10-26-17(18-15)12-6-4-11(5-7-12)9-25-14-3-1-2-13(8-14)20(23)24/h1-8,15,22H,9-10H2,(H,19,21)(H,23,24)/t15-/m1/s1
AuxInfo	1/1/N:1,6,7,4,5,2,3,8,17,15,10,9,11,12,16,14,13,18,19,20,22,25,21,23,26,24/E:(4,5)(6,7)(23,24)/F:m/E:m/CRV:20.5/rA:41cCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s9;;;s14s15;s10;d13s16;s14;s11;s20;d14;d20;s13s15;s19;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s17;s19;s25;/rC:7.3642,.166,0;2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;8.3148,.4766,0;6.6181,.8396,0;7.7807,2.1274,0;2.2646,1.2597,0;4.1774,1.8784,0;8.5269,1.4538,0;6.8226,1.8238,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;5.1289,2.1861,0;1.0014,0,0;1.0168,-1.4022,0;9.4788,1.7602,0;9.6894,2.7378,0;-.7059,-1.5817,0;10.2201,1.089,0;.5007,1.5426,0;1.1205,-2.3968,0;6.0803,2.4939,0;7.2603,-.3231,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;8.6859,.1415,0;6.1428,.6844,0;7.8868,2.6161,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;4.975,2.6619,0;5.2827,1.7104,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL107152_s0_t0;CHEMBL107152_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107152_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107152_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107152_s0_t0.sdf