CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28101_p0 (8026)

Formula C₁₄H₃₀N₄O₂

MW 286.42

InChIKey NPDTUDWGJMBVEP-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 15

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 1.5618

PSA 82.26

MR 81.0188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.72794

PM7_Total_Energy_ev -3461.41187

PM7_Electronic_Energy_ev -23966.71112

PM7_Dipole_Debye 0.35202

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev 1.487

PM7_COSMO_Area_square_ang 375.43

PM7_COSMO_Volue_cubic_ang 397.79

PM7_Electron_Affinity_ev -1.487

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 10.733

PM7_Global_Hardness_ev 5.3665

PM7_Global_Softness_ev 0.18634119072020872

PM7_Chemical_Potential_ev -3.8795

PM7_Electronigativity_ev 3.8795

PM7_Back_Donation_Energy_ev -1.341625

PM7_Electrophilicity_ev 1.4022659321718065

OPENEYE_Name ~{N}-[3-[4-(3-acetamidopropylamino)butylamino]propyl]acetamide

SMILES C(=O)(C)NCCCNCCCCNCCCNC(=O)C

Canonical_SMILES CC(=O)NCCCNCCCCNCCCNC(=O)C

InChI 1/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/f/h17-18H

InChI_3D 1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,13,14,11,12,1,2,17,18,15,16,19,20/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:50nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;;s5;s6;s7;s8;s7;s8;s1s11;s2s12;s9s13;s10s14;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;8,8.6603,0;-.5,-.866,0;8.5,9.5263,0;3.5,4.3301,0;4.5,4.3301,0;.5,2.5981,0;7.5,6.0622,0;2.5,4.3301,0;5.5,4.3301,0;0,1.7321,0;8,6.9282,0;1,3.4641,0;7,5.1962,0;-.5,.866,0;8.5,7.7942,0;1.5,4.3301,0;6.5,4.3301,0;1,0,0;7,8.6603,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;8.067,9.7763,0;8.933,9.2763,0;8.75,9.9593,0;3.5,3.8301,0;3.5,4.8301,0;4.5,4.8301,0;4.5,3.8301,0;.067,2.8481,0;.933,2.3481,0;7.933,5.8122,0;7.067,6.3122,0;2.5,3.8301,0;2.5,4.8301,0;5.5,4.8301,0;5.5,3.8301,0;.433,1.4821,0;-.433,1.9821,0;7.567,7.1782,0;8.433,6.6782,0;.567,3.7141,0;1.433,3.2141,0;7.433,4.9462,0;6.567,5.4462,0;-1,.866,0;9,7.7942,0;1.25,4.7631,0;6.75,3.8971,0;

Duplicates ChEBI28101_p0;ChEBI178484_m3_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28101_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28101_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28101_p0.sdf

Formula	C₁₄H₃₀N₄O₂
MW	286.42
InChIKey	NPDTUDWGJMBVEP-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	15
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	1.5618
PSA	82.26
MR	81.0188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.72794
PM7_Total_Energy_ev	-3461.41187
PM7_Electronic_Energy_ev	-23966.71112
PM7_Dipole_Debye	0.35202
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	1.487
PM7_COSMO_Area_square_ang	375.43
PM7_COSMO_Volue_cubic_ang	397.79
PM7_Electron_Affinity_ev	-1.487
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	10.733
PM7_Global_Hardness_ev	5.3665
PM7_Global_Softness_ev	0.18634119072020872
PM7_Chemical_Potential_ev	-3.8795
PM7_Electronigativity_ev	3.8795
PM7_Back_Donation_Energy_ev	-1.341625
PM7_Electrophilicity_ev	1.4022659321718065
OPENEYE_Name	~{N}-[3-[4-(3-acetamidopropylamino)butylamino]propyl]acetamide
SMILES	C(=O)(C)NCCCNCCCCNCCCNC(=O)C
Canonical_SMILES	CC(=O)NCCCNCCCCNCCCNC(=O)C
InChI	1/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/f/h17-18H
InChI_3D	1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,13,14,11,12,1,2,17,18,15,16,19,20/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:50nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;;s5;s6;s7;s8;s7;s8;s1s11;s2s12;s9s13;s10s14;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;8,8.6603,0;-.5,-.866,0;8.5,9.5263,0;3.5,4.3301,0;4.5,4.3301,0;.5,2.5981,0;7.5,6.0622,0;2.5,4.3301,0;5.5,4.3301,0;0,1.7321,0;8,6.9282,0;1,3.4641,0;7,5.1962,0;-.5,.866,0;8.5,7.7942,0;1.5,4.3301,0;6.5,4.3301,0;1,0,0;7,8.6603,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;8.067,9.7763,0;8.933,9.2763,0;8.75,9.9593,0;3.5,3.8301,0;3.5,4.8301,0;4.5,4.8301,0;4.5,3.8301,0;.067,2.8481,0;.933,2.3481,0;7.933,5.8122,0;7.067,6.3122,0;2.5,3.8301,0;2.5,4.8301,0;5.5,4.8301,0;5.5,3.8301,0;.433,1.4821,0;-.433,1.9821,0;7.567,7.1782,0;8.433,6.6782,0;.567,3.7141,0;1.433,3.2141,0;7.433,4.9462,0;6.567,5.4462,0;-1,.866,0;9,7.7942,0;1.25,4.7631,0;6.75,3.8971,0;
Duplicates	ChEBI28101_p0;ChEBI178484_m3_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28101_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28101_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28101_p0.sdf