CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105705 (5920)

Formula C₁₂H₂₃N₃O₃

MW 257.33

InChIKey IEHZWPSZVCILAW-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 1.3288

PSA 81.67

MR 75.1429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.6031

PM7_Total_Energy_ev -3228.18579

PM7_Electronic_Energy_ev -23389.49793

PM7_Dipole_Debye 6.37602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev 0.488

PM7_COSMO_Area_square_ang 286.98

PM7_COSMO_Volue_cubic_ang 331.72

PM7_Electron_Affinity_ev -0.488

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 9.83

PM7_Global_Hardness_ev 4.915

PM7_Global_Softness_ev 0.2034587995930824

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.22875

PM7_Electrophilicity_ev 1.9937262461851475

OPENEYE_Name (3~{R})-3-(hexahydropyridazine-1-carbonyl)-5-methyl-hexanehydroxamic acid

SMILES C(=O)(C(CC(=O)NO)CC(C)C)N1CCCCN1

Canonical_SMILES ONC(=O)C[C@H](C(=O)N1CCCCN1)CC(C)C

InChI 1/C12H23N3O3/c1-9(2)7-10(8-11(16)14-18)12(17)15-6-4-3-5-13-15/h9-10,13,18H,3-8H2,1-2H3,(H,14,16)/f/h14H

InChI_3D 1S/C12H23N3O3/c1-9(2)7-10(8-11(16)14-18)12(17)15-6-4-3-5-13-15/h9-10,13,18H,3-8H2,1-2H3,(H,14,16)/t10-/m1/s1

AuxInfo 1/1/N:7,8,3,4,5,6,10,9,12,11,2,1,13,15,14,17,16,18/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;;s2;;s1s9s10;s7s8s10;s5;s1s6s13;s2;d1;d2;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s18;/rC:3.2529,1.8757,0;2.2586,3.8786,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;5.2529,1.8699,0;6.2557,2.867,0;2.2558,2.8786,0;4.2558,2.8728,0;3.2558,2.8757,0;5.2557,2.8699,0;.8674,1.5126,0;1.7348,1.0051,0;1.3941,4.3811,0;4.1174,1.3732,0;3.1261,4.3761,0;1.397,5.3811,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;4.7529,1.8714,0;5.7529,1.8685,0;5.2514,1.3699,0;6.2543,2.367,0;6.2572,3.367,0;6.7557,2.8656,0;2.2543,2.3786,0;1.7558,2.88,0;4.2543,2.3728,0;4.2572,3.3728,0;3.2572,3.3757,0;5.2572,3.3699,0;.8674,2.0126,0;.9603,4.1324,0;.9647,5.6323,0;

Duplicates CHEMBL105705

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105705.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105705.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105705.sdf

Formula	C₁₂H₂₃N₃O₃
MW	257.33
InChIKey	IEHZWPSZVCILAW-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	1.3288
PSA	81.67
MR	75.1429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.6031
PM7_Total_Energy_ev	-3228.18579
PM7_Electronic_Energy_ev	-23389.49793
PM7_Dipole_Debye	6.37602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	0.488
PM7_COSMO_Area_square_ang	286.98
PM7_COSMO_Volue_cubic_ang	331.72
PM7_Electron_Affinity_ev	-0.488
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	9.83
PM7_Global_Hardness_ev	4.915
PM7_Global_Softness_ev	0.2034587995930824
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.22875
PM7_Electrophilicity_ev	1.9937262461851475
OPENEYE_Name	(3~{R})-3-(hexahydropyridazine-1-carbonyl)-5-methyl-hexanehydroxamic acid
SMILES	C(=O)(C(CC(=O)NO)CC(C)C)N1CCCCN1
Canonical_SMILES	ONC(=O)C[C@H](C(=O)N1CCCCN1)CC(C)C
InChI	1/C12H23N3O3/c1-9(2)7-10(8-11(16)14-18)12(17)15-6-4-3-5-13-15/h9-10,13,18H,3-8H2,1-2H3,(H,14,16)/f/h14H
InChI_3D	1S/C12H23N3O3/c1-9(2)7-10(8-11(16)14-18)12(17)15-6-4-3-5-13-15/h9-10,13,18H,3-8H2,1-2H3,(H,14,16)/t10-/m1/s1
AuxInfo	1/1/N:7,8,3,4,5,6,10,9,12,11,2,1,13,15,14,17,16,18/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;;s2;;s1s9s10;s7s8s10;s5;s1s6s13;s2;d1;d2;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s18;/rC:3.2529,1.8757,0;2.2586,3.8786,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;5.2529,1.8699,0;6.2557,2.867,0;2.2558,2.8786,0;4.2558,2.8728,0;3.2558,2.8757,0;5.2557,2.8699,0;.8674,1.5126,0;1.7348,1.0051,0;1.3941,4.3811,0;4.1174,1.3732,0;3.1261,4.3761,0;1.397,5.3811,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;4.7529,1.8714,0;5.7529,1.8685,0;5.2514,1.3699,0;6.2543,2.367,0;6.2572,3.367,0;6.7557,2.8656,0;2.2543,2.3786,0;1.7558,2.88,0;4.2543,2.3728,0;4.2572,3.3728,0;3.2572,3.3757,0;5.2572,3.3699,0;.8674,2.0126,0;.9603,4.1324,0;.9647,5.6323,0;
Duplicates	CHEMBL105705
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105705.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105705.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105705.sdf