CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177802 (94052)

Formula C₁₄H₂₂N₄O₂

MW 278.35

InChIKey DSRJIHMZAQEUJV-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 2.6408

PSA 82.92

MR 78.5574

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.60026

PM7_Total_Energy_ev -3351.56406

PM7_Electronic_Energy_ev -23169.61017

PM7_Dipole_Debye 0.36457

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.265

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 324.47

PM7_COSMO_Volue_cubic_ang 337.3

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 9.265

PM7_Energy_Gap_ev 8.853

PM7_Global_Hardness_ev 4.4265

PM7_Global_Softness_ev 0.22591212018524795

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -1.106625

PM7_Electrophilicity_ev 2.644423613464362

OPENEYE_Name ~{N},~{N}'-bis(cyclohexylideneamino)oxamide

SMILES C1(=NNC(=O)C(=O)NN=C2CCCCC2)CCCCC1

Canonical_SMILES O=C(C(=O)NN=C1CCCCC1)NN=C1CCCCC1

InChI 1/C14H22N4O2/c19-13(17-15-11-7-3-1-4-8-11)14(20)18-16-12-9-5-2-6-10-12/h1-10H2,(H,17,19)(H,18,20)/f/h17-18H

InChI_3D 1S/C14H22N4O2/c19-13(17-15-11-7-3-1-4-8-11)14(20)18-16-12-9-5-2-6-10-12/h1-10H2,(H,17,19)(H,18,20)

AuxInfo 1/1/N:13,14,9,10,11,12,5,6,7,8,1,2,3,4,15,16,17,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/gE:(1,2)/F:m/E:m/rA:42nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;s5;s6;s7;s8;s9s10;s11s12;d1;d2;s3s15;s4s16;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;-2.5981,-5.5,0;-.866,-2.5,0;-1.7321,-3,0;-.8675,.4975,0;.8675,.4975,0;-1.7306,-5.9975,0;-3.4656,-5.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,-7.0027,0;-3.4656,-7.0027,0;0,2.0104,0;-2.5981,-7.5104,0;0,-1,0;-2.5981,-4.5,0;-.866,-1.5,0;-1.7321,-4,0;0,-3,0;-2.5981,-2.5,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.5605,-5.5273,0;-1.2381,-6.0838,0;-3.9581,-6.0838,0;-3.6357,-5.5273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.2383,-6.9149,0;-1.5577,-7.4719,0;-3.6384,-7.4719,0;-3.9578,-6.9149,0;-.3221,2.3928,0;.3221,2.3928,0;-2.2759,-7.8928,0;-2.9202,-7.8928,0;-1.299,-1.25,0;-1.299,-4.25,0;

Duplicates ChEBI177802

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177802.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177802.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177802.sdf

Formula	C₁₄H₂₂N₄O₂
MW	278.35
InChIKey	DSRJIHMZAQEUJV-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	2.6408
PSA	82.92
MR	78.5574
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.60026
PM7_Total_Energy_ev	-3351.56406
PM7_Electronic_Energy_ev	-23169.61017
PM7_Dipole_Debye	0.36457
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.265
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	324.47
PM7_COSMO_Volue_cubic_ang	337.3
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	9.265
PM7_Energy_Gap_ev	8.853
PM7_Global_Hardness_ev	4.4265
PM7_Global_Softness_ev	0.22591212018524795
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-1.106625
PM7_Electrophilicity_ev	2.644423613464362
OPENEYE_Name	~{N},~{N}'-bis(cyclohexylideneamino)oxamide
SMILES	C1(=NNC(=O)C(=O)NN=C2CCCCC2)CCCCC1
Canonical_SMILES	O=C(C(=O)NN=C1CCCCC1)NN=C1CCCCC1
InChI	1/C14H22N4O2/c19-13(17-15-11-7-3-1-4-8-11)14(20)18-16-12-9-5-2-6-10-12/h1-10H2,(H,17,19)(H,18,20)/f/h17-18H
InChI_3D	1S/C14H22N4O2/c19-13(17-15-11-7-3-1-4-8-11)14(20)18-16-12-9-5-2-6-10-12/h1-10H2,(H,17,19)(H,18,20)
AuxInfo	1/1/N:13,14,9,10,11,12,5,6,7,8,1,2,3,4,15,16,17,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/gE:(1,2)/F:m/E:m/rA:42nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;s5;s6;s7;s8;s9s10;s11s12;d1;d2;s3s15;s4s16;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;/rC:;-2.5981,-5.5,0;-.866,-2.5,0;-1.7321,-3,0;-.8675,.4975,0;.8675,.4975,0;-1.7306,-5.9975,0;-3.4656,-5.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,-7.0027,0;-3.4656,-7.0027,0;0,2.0104,0;-2.5981,-7.5104,0;0,-1,0;-2.5981,-4.5,0;-.866,-1.5,0;-1.7321,-4,0;0,-3,0;-2.5981,-2.5,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.5605,-5.5273,0;-1.2381,-6.0838,0;-3.9581,-6.0838,0;-3.6357,-5.5273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.2383,-6.9149,0;-1.5577,-7.4719,0;-3.6384,-7.4719,0;-3.9578,-6.9149,0;-.3221,2.3928,0;.3221,2.3928,0;-2.2759,-7.8928,0;-2.9202,-7.8928,0;-1.299,-1.25,0;-1.299,-4.25,0;
Duplicates	ChEBI177802
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177802.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177802.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177802.sdf