CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103603_s0 (3709)

Formula C₁₈H₂₄N₄O₄

MW 360.41

InChIKey AWIPPEDSKGOSFN-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP -0.214

PSA 94.47

MR 106.855

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.84809

PM7_Total_Energy_ev -4459.51571

PM7_Electronic_Energy_ev -33192.95992

PM7_Dipole_Debye 2.29225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 389.33

PM7_COSMO_Volue_cubic_ang 426.93

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -4.3975

PM7_Electronigativity_ev 4.3975

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 2.4085198966247354

OPENEYE_Name ~{N}-[[(5~{S})-3-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-4,5-dihydroisoxazol-5-yl]methyl]acetamide

SMILES c1cc(ccc1C2=NOC(C2)CNC(=O)C)N3CCN(CC3)C(=O)CO

Canonical_SMILES OCC(=O)N1CCN(CC1)c1ccc(cc1)C1=NO[C@@H](C1)CNC(=O)C

InChI 1/C18H24N4O4/c1-13(24)19-11-16-10-17(20-26-16)14-2-4-15(5-3-14)21-6-8-22(9-7-21)18(25)12-23/h2-5,16,23H,6-12H2,1H3,(H,19,24)/f/h19H

InChI_3D 1S/C18H24N4O4/c1-13(24)19-11-16-10-17(20-26-16)14-2-4-15(5-3-14)21-6-8-22(9-7-21)18(25)12-23/h2-5,16,23H,6-12H2,1H3,(H,19,24)/t16-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,11,12,13,14,10,18,17,9,5,6,15,7,8,22,19,20,21,26,24,23,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s7;;;s11;s12;s10;s9;s8;s15;d7;s6s11s12;s8s13s14;s9s18;d8;d9;s15s19;s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;s26;/rC:-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,-3.508,0;.8674,-1.4976,0;.8674,-4.508,0;.8674,2.5126,0;4.7269,-5.8728,0;1.6783,-5.0957,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.368,-6.0462,0;5.7052,-6.0801,0;1.7334,3.0126,0;3.08,-6.4091,0;.0564,-5.0957,0;.8674,-.4976,0;.8674,1.5126,0;4.0582,-6.6164,0;.0014,3.0126,0;4.4173,-4.922,0;.3676,-6.0509,0;2.5995,3.5126,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;1.9282,-4.6626,0;2.135,-5.2993,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.317,-6.5436,0;5.8089,-5.591,0;5.6015,-6.5693,0;6.1943,-6.1838,0;1.4834,3.4456,0;1.9834,2.5796,0;3.1836,-5.9199,0;2.9763,-6.8982,0;4.213,-7.0918,0;2.5995,4.0126,0;

Duplicates CHEMBL103603_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103603_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103603_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103603_s0.sdf

Formula	C₁₈H₂₄N₄O₄
MW	360.41
InChIKey	AWIPPEDSKGOSFN-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	-0.214
PSA	94.47
MR	106.855
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.84809
PM7_Total_Energy_ev	-4459.51571
PM7_Electronic_Energy_ev	-33192.95992
PM7_Dipole_Debye	2.29225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	389.33
PM7_COSMO_Volue_cubic_ang	426.93
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-4.3975
PM7_Electronigativity_ev	4.3975
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	2.4085198966247354
OPENEYE_Name	~{N}-[[(5~{S})-3-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-4,5-dihydroisoxazol-5-yl]methyl]acetamide
SMILES	c1cc(ccc1C2=NOC(C2)CNC(=O)C)N3CCN(CC3)C(=O)CO
Canonical_SMILES	OCC(=O)N1CCN(CC1)c1ccc(cc1)C1=NO[C@@H](C1)CNC(=O)C
InChI	1/C18H24N4O4/c1-13(24)19-11-16-10-17(20-26-16)14-2-4-15(5-3-14)21-6-8-22(9-7-21)18(25)12-23/h2-5,16,23H,6-12H2,1H3,(H,19,24)/f/h19H
InChI_3D	1S/C18H24N4O4/c1-13(24)19-11-16-10-17(20-26-16)14-2-4-15(5-3-14)21-6-8-22(9-7-21)18(25)12-23/h2-5,16,23H,6-12H2,1H3,(H,19,24)/t16-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,11,12,13,14,10,18,17,9,5,6,15,7,8,22,19,20,21,26,24,23,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s7;;;s11;s12;s10;s9;s8;s15;d7;s6s11s12;s8s13s14;s9s18;d8;d9;s15s19;s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;s26;/rC:-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8674,-3.508,0;.8674,-1.4976,0;.8674,-4.508,0;.8674,2.5126,0;4.7269,-5.8728,0;1.6783,-5.0957,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.368,-6.0462,0;5.7052,-6.0801,0;1.7334,3.0126,0;3.08,-6.4091,0;.0564,-5.0957,0;.8674,-.4976,0;.8674,1.5126,0;4.0582,-6.6164,0;.0014,3.0126,0;4.4173,-4.922,0;.3676,-6.0509,0;2.5995,3.5126,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;1.9282,-4.6626,0;2.135,-5.2993,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.317,-6.5436,0;5.8089,-5.591,0;5.6015,-6.5693,0;6.1943,-6.1838,0;1.4834,3.4456,0;1.9834,2.5796,0;3.1836,-5.9199,0;2.9763,-6.8982,0;4.213,-7.0918,0;2.5995,4.0126,0;
Duplicates	CHEMBL103603_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103603_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103603_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103603_s0.sdf