CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102260 (2411)

Formula C₁₃H₂₅N₃O₄

MW 287.36

InChIKey YGKWWBDJTLTOFW-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 0.6897

PSA 101.9

MR 81.1117

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.49052

PM7_Total_Energy_ev -3673.13697

PM7_Electronic_Energy_ev -28108.27986

PM7_Dipole_Debye 8.18577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev 0.544

PM7_COSMO_Area_square_ang 305.82

PM7_COSMO_Volue_cubic_ang 369.02

PM7_Electron_Affinity_ev -0.544

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 9.825

PM7_Global_Hardness_ev 4.9125

PM7_Global_Softness_ev 0.2035623409669211

PM7_Chemical_Potential_ev -4.3685

PM7_Electronigativity_ev 4.3685

PM7_Back_Donation_Energy_ev -1.228125

PM7_Electrophilicity_ev 1.9423707124681935

OPENEYE_Name (3~{R})-3-[(6~{S})-6-(hydroxymethyl)hexahydropyridazine-1-carbonyl]-5-methyl-hexanehydroxamic acid

SMILES C(=O)(C(CC(=O)NO)CC(C)C)N1C(CCCN1)CO

Canonical_SMILES OC[C@@H]1CCCNN1C(=O)[C@@H](CC(=O)NO)CC(C)C

InChI 1/C13H25N3O4/c1-9(2)6-10(7-12(18)15-20)13(19)16-11(8-17)4-3-5-14-16/h9-11,14,17,20H,3-8H2,1-2H3,(H,15,18)/f/h15H

InChI_3D 1S/C13H25N3O4/c1-9(2)6-10(7-12(18)15-20)13(19)16-11(8-17)4-3-5-14-16/h9-11,14,17,20H,3-8H2,1-2H3,(H,15,18)/t10-,11+/m1/s1

AuxInfo 1/1/N:7,8,3,4,5,11,9,10,13,12,6,2,1,14,16,15,19,18,17,20/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;;s2;s6;;s1s9s11;s7s8s11;s5;s1s6s14;s2;d1;d2;s10;s16;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s19;s20;/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;2.3303,-1.6456,0;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;2.6706,-2.5859,0;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;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;1.8601,-1.8157,0;2.8005,-1.4754,0;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;2.3485,-2.9683,0;.9647,5.6323,0;

Duplicates CHEMBL102260

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102260.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102260.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102260.sdf

Formula	C₁₃H₂₅N₃O₄
MW	287.36
InChIKey	YGKWWBDJTLTOFW-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	0.6897
PSA	101.9
MR	81.1117
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.49052
PM7_Total_Energy_ev	-3673.13697
PM7_Electronic_Energy_ev	-28108.27986
PM7_Dipole_Debye	8.18577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	0.544
PM7_COSMO_Area_square_ang	305.82
PM7_COSMO_Volue_cubic_ang	369.02
PM7_Electron_Affinity_ev	-0.544
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	9.825
PM7_Global_Hardness_ev	4.9125
PM7_Global_Softness_ev	0.2035623409669211
PM7_Chemical_Potential_ev	-4.3685
PM7_Electronigativity_ev	4.3685
PM7_Back_Donation_Energy_ev	-1.228125
PM7_Electrophilicity_ev	1.9423707124681935
OPENEYE_Name	(3~{R})-3-[(6~{S})-6-(hydroxymethyl)hexahydropyridazine-1-carbonyl]-5-methyl-hexanehydroxamic acid
SMILES	C(=O)(C(CC(=O)NO)CC(C)C)N1C(CCCN1)CO
Canonical_SMILES	OC[C@@H]1CCCNN1C(=O)[C@@H](CC(=O)NO)CC(C)C
InChI	1/C13H25N3O4/c1-9(2)6-10(7-12(18)15-20)13(19)16-11(8-17)4-3-5-14-16/h9-11,14,17,20H,3-8H2,1-2H3,(H,15,18)/f/h15H
InChI_3D	1S/C13H25N3O4/c1-9(2)6-10(7-12(18)15-20)13(19)16-11(8-17)4-3-5-14-16/h9-11,14,17,20H,3-8H2,1-2H3,(H,15,18)/t10-,11+/m1/s1
AuxInfo	1/1/N:7,8,3,4,5,11,9,10,13,12,6,2,1,14,16,15,19,18,17,20/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;;s2;s6;;s1s9s11;s7s8s11;s5;s1s6s14;s2;d1;d2;s10;s16;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s19;s20;/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;2.3303,-1.6456,0;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;2.6706,-2.5859,0;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;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;1.8601,-1.8157,0;2.8005,-1.4754,0;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;2.3485,-2.9683,0;.9647,5.6323,0;
Duplicates	CHEMBL102260
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102260.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102260.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102260.sdf