CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102839 (2949)

Formula C₁₄H₂₇N₃O₄

MW 301.39

InChIKey YZESNXPVWTXSOW-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 1.3438

PSA 90.9

MR 85.8419

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.30742

PM7_Total_Energy_ev -3822.713

PM7_Electronic_Energy_ev -30354.68038

PM7_Dipole_Debye 8.008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.258

PM7_LUMO_Energy_ev 0.583

PM7_COSMO_Area_square_ang 323.02

PM7_COSMO_Volue_cubic_ang 394.3

PM7_Electron_Affinity_ev -0.583

PM7_Ionization_Energy_ev 9.258

PM7_Energy_Gap_ev 9.841

PM7_Global_Hardness_ev 4.9205

PM7_Global_Softness_ev 0.203231378924906

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -1.230125

PM7_Electrophilicity_ev 1.9117880550757036

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

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

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

InChI 1/C14H27N3O4/c1-10(2)7-11(8-13(18)16-20)14(19)17-12(9-21-3)5-4-6-15-17/h10-12,15,20H,4-9H2,1-3H3,(H,16,18)/f/h16H

InChI_3D 1S/C14H27N3O4/c1-10(2)7-11(8-13(18)16-20)14(19)17-12(9-21-3)5-4-6-15-17/h10-12,15,20H,4-9H2,1-3H3,(H,16,18)/t11-,12+/m1/s1

AuxInfo 1/1/N:7,8,9,3,4,5,12,10,11,14,13,6,2,1,15,17,16,19,18,20,21/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;;;s2;s6;;s1s10s12;s7s8s12;s5;s1s6s15;s2;d1;d2;s17;s9s11;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s20;/rC:3.2529,1.8757,0;2.2586,3.8786,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;5.2586,3.8699,0;6.2557,2.867,0;5.4284,.6478,0;2.2558,2.8786,0;3.4585,.3023,0;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;4.4435,.475,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;1.9049,-.4702,0;4.7586,3.8714,0;5.7586,3.8685,0;5.2601,4.3699,0;6.2572,3.367,0;6.2543,2.367,0;6.7557,2.8656,0;5.3421,1.1403,0;5.5148,.1553,0;5.9209,.7341,0;2.2543,2.3786,0;1.7558,2.88,0;3.3721,.7948,0;3.5449,-.1902,0;4.2572,3.3728,0;4.2543,2.3728,0;3.2572,3.3757,0;5.2543,2.3699,0;.8674,2.0126,0;.9603,4.1324,0;.9647,5.6323,0;

Duplicates CHEMBL102839

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102839.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102839.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102839.sdf

Formula	C₁₄H₂₇N₃O₄
MW	301.39
InChIKey	YZESNXPVWTXSOW-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	1.3438
PSA	90.9
MR	85.8419
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.30742
PM7_Total_Energy_ev	-3822.713
PM7_Electronic_Energy_ev	-30354.68038
PM7_Dipole_Debye	8.008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.258
PM7_LUMO_Energy_ev	0.583
PM7_COSMO_Area_square_ang	323.02
PM7_COSMO_Volue_cubic_ang	394.3
PM7_Electron_Affinity_ev	-0.583
PM7_Ionization_Energy_ev	9.258
PM7_Energy_Gap_ev	9.841
PM7_Global_Hardness_ev	4.9205
PM7_Global_Softness_ev	0.203231378924906
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-1.230125
PM7_Electrophilicity_ev	1.9117880550757036
OPENEYE_Name	(3~{R})-3-[(6~{S})-6-(methoxymethyl)hexahydropyridazine-1-carbonyl]-5-methyl-hexanehydroxamic acid
SMILES	C(=O)(C(CC(=O)NO)CC(C)C)N1C(CCCN1)COC
Canonical_SMILES	COC[C@@H]1CCCNN1C(=O)[C@@H](CC(=O)NO)CC(C)C
InChI	1/C14H27N3O4/c1-10(2)7-11(8-13(18)16-20)14(19)17-12(9-21-3)5-4-6-15-17/h10-12,15,20H,4-9H2,1-3H3,(H,16,18)/f/h16H
InChI_3D	1S/C14H27N3O4/c1-10(2)7-11(8-13(18)16-20)14(19)17-12(9-21-3)5-4-6-15-17/h10-12,15,20H,4-9H2,1-3H3,(H,16,18)/t11-,12+/m1/s1
AuxInfo	1/1/N:7,8,9,3,4,5,12,10,11,14,13,6,2,1,15,17,16,19,18,20,21/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;;;s2;s6;;s1s10s12;s7s8s12;s5;s1s6s15;s2;d1;d2;s17;s9s11;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s20;/rC:3.2529,1.8757,0;2.2586,3.8786,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;5.2586,3.8699,0;6.2557,2.867,0;5.4284,.6478,0;2.2558,2.8786,0;3.4585,.3023,0;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;4.4435,.475,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;1.9049,-.4702,0;4.7586,3.8714,0;5.7586,3.8685,0;5.2601,4.3699,0;6.2572,3.367,0;6.2543,2.367,0;6.7557,2.8656,0;5.3421,1.1403,0;5.5148,.1553,0;5.9209,.7341,0;2.2543,2.3786,0;1.7558,2.88,0;3.3721,.7948,0;3.5449,-.1902,0;4.2572,3.3728,0;4.2543,2.3728,0;3.2572,3.3757,0;5.2543,2.3699,0;.8674,2.0126,0;.9603,4.1324,0;.9647,5.6323,0;
Duplicates	CHEMBL102839
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102839.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102839.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102839.sdf