CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188524_t1 (102829)

Formula C₁₃H₂₈N₂O₃

MW 260.38

InChIKey WGHHPQYWXONJQE-PFONDFGANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.2284

PSA 70.57

MR 75.0748

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.03442

PM7_Total_Energy_ev -3231.56112

PM7_Electronic_Energy_ev -22362.23873

PM7_Dipole_Debye 2.52758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev 0.304

PM7_COSMO_Area_square_ang 339.71

PM7_COSMO_Volue_cubic_ang 360.41

PM7_Electron_Affinity_ev -0.304

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 9.903

PM7_Global_Hardness_ev 4.9515

PM7_Global_Softness_ev 0.20195900232252853

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -1.237875

PM7_Electrophilicity_ev 2.1810821215793195

OPENEYE_Name (2~{S},3~{S})-4-methoxy-3-[[octyl(oxo)-$l^{5}-azanylidene]amino]butan-2-ol

SMILES CCCCCCCCN(=NC(COC)C(C)O)=O

Canonical_SMILES CCCCCCCC/N(=N/[C@H]([C@@H](O)C)COC)/O

InChI 1/C13H28N2O3/c1-4-5-6-7-8-9-10-15(17)14-13(11-18-3)12(2)16/h12-13,16H,4-11H2,1-3H3/b15-14-

InChI_3D 1S/C13H28N2O3/c1-4-5-6-7-8-9-10-15(17)14-13(11-18-3)12(2)16/h12-13,16H,4-11H2,1-3H3/b15-14-/t12-,13-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,17,16,18/CRV:15.5/rA:46cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;;s11;s2s12;s12;s10d14;d15;s13;s3s11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;/rC:;2.866,9.5,0;-2.134,9.5,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;-.134,9.5,0;.866,9.5,0;1.866,9.5,0;.866,8.5,0;0,8,0;-.866,8.5,0;1.866,10.5,0;-1.134,9.5,0;.5,0,0;0,-.5,0;-.5,0,0;2.866,9,0;2.866,10,0;3.366,9.5,0;-2.134,10,0;-2.134,9,0;-2.634,9.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;.5,3,0;-.5,3,0;.5,4,0;-.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;.5,7,0;-.5,7,0;-.134,10,0;-.134,9,0;.866,10,0;1.866,9,0;2.299,10.75,0;

Duplicates ChEBI188524_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188524_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188524_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188524_t1.sdf

Formula	C₁₃H₂₈N₂O₃
MW	260.38
InChIKey	WGHHPQYWXONJQE-PFONDFGANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.2284
PSA	70.57
MR	75.0748
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.03442
PM7_Total_Energy_ev	-3231.56112
PM7_Electronic_Energy_ev	-22362.23873
PM7_Dipole_Debye	2.52758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	0.304
PM7_COSMO_Area_square_ang	339.71
PM7_COSMO_Volue_cubic_ang	360.41
PM7_Electron_Affinity_ev	-0.304
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	9.903
PM7_Global_Hardness_ev	4.9515
PM7_Global_Softness_ev	0.20195900232252853
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-1.237875
PM7_Electrophilicity_ev	2.1810821215793195
OPENEYE_Name	(2~{S},3~{S})-4-methoxy-3-[[octyl(oxo)-$l^{5}-azanylidene]amino]butan-2-ol
SMILES	CCCCCCCCN(=NC(COC)C(C)O)=O
Canonical_SMILES	CCCCCCCC/N(=N/[C@H]([C@@H](O)C)COC)/O
InChI	1/C13H28N2O3/c1-4-5-6-7-8-9-10-15(17)14-13(11-18-3)12(2)16/h12-13,16H,4-11H2,1-3H3/b15-14-
InChI_3D	1S/C13H28N2O3/c1-4-5-6-7-8-9-10-15(17)14-13(11-18-3)12(2)16/h12-13,16H,4-11H2,1-3H3/b15-14-/t12-,13-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,17,16,18/CRV:15.5/rA:46cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;;s11;s2s12;s12;s10d14;d15;s13;s3s11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;/rC:;2.866,9.5,0;-2.134,9.5,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;-.134,9.5,0;.866,9.5,0;1.866,9.5,0;.866,8.5,0;0,8,0;-.866,8.5,0;1.866,10.5,0;-1.134,9.5,0;.5,0,0;0,-.5,0;-.5,0,0;2.866,9,0;2.866,10,0;3.366,9.5,0;-2.134,10,0;-2.134,9,0;-2.634,9.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;.5,3,0;-.5,3,0;.5,4,0;-.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;.5,7,0;-.5,7,0;-.134,10,0;-.134,9,0;.866,10,0;1.866,9,0;2.299,10.75,0;
Duplicates	ChEBI188524_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188524_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188524_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188524_t1.sdf