CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108674_p0 (9291)

Formula C₁₂H₂₅NO₂

MW 215.34

InChIKey NCNKWPUJUUMFNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.2839

PSA 66.48

MR 64.355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.4191

PM7_Total_Energy_ev -2588.69864

PM7_Electronic_Energy_ev -16479.75881

PM7_Dipole_Debye 3.78902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.624

PM7_LUMO_Energy_ev 0.528

PM7_COSMO_Area_square_ang 297.16

PM7_COSMO_Volue_cubic_ang 309.01

PM7_Electron_Affinity_ev -0.528

PM7_Ionization_Energy_ev 9.624

PM7_Energy_Gap_ev 10.152

PM7_Global_Hardness_ev 5.076

PM7_Global_Softness_ev 0.19700551615445233

PM7_Chemical_Potential_ev -4.548

PM7_Electronigativity_ev 4.548

PM7_Back_Donation_Energy_ev -1.269

PM7_Electrophilicity_ev 2.0374609929078016

OPENEYE_Name (~{E},2~{S},3~{R})-2-aminododec-4-ene-1,3-diol

SMILES C(=CC(C(CO)N)O)CCCCCCC

Canonical_SMILES CCCCCCC/C=C/[C@H]([C@H](CO)N)O

InChI 1/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3

InChI_3D 1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3/b9-8+/t11-,12+/m0/s1

AuxInfo 1/0/N:3,5,7,9,8,6,4,1,2,10,12,11,13,14,15/rA:40cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s3;s4;s5;s6;s7s8;;s2;s10s11;s12;s10;s11;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;/rC:;-.5,-.866,0;-3.5,6.0622,0;-.5,.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;1.5,-4.3301,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.799,-2.3481,0;1.366,-1.5981,0;1.25,-4.7631,0;-1.299,-1.9821,0;

Duplicates CHEMBL108674_p0;CHEMBL326672_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108674_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108674_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108674_p0.sdf

Formula	C₁₂H₂₅NO₂
MW	215.34
InChIKey	NCNKWPUJUUMFNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.2839
PSA	66.48
MR	64.355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.4191
PM7_Total_Energy_ev	-2588.69864
PM7_Electronic_Energy_ev	-16479.75881
PM7_Dipole_Debye	3.78902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.624
PM7_LUMO_Energy_ev	0.528
PM7_COSMO_Area_square_ang	297.16
PM7_COSMO_Volue_cubic_ang	309.01
PM7_Electron_Affinity_ev	-0.528
PM7_Ionization_Energy_ev	9.624
PM7_Energy_Gap_ev	10.152
PM7_Global_Hardness_ev	5.076
PM7_Global_Softness_ev	0.19700551615445233
PM7_Chemical_Potential_ev	-4.548
PM7_Electronigativity_ev	4.548
PM7_Back_Donation_Energy_ev	-1.269
PM7_Electrophilicity_ev	2.0374609929078016
OPENEYE_Name	(~{E},2~{S},3~{R})-2-aminododec-4-ene-1,3-diol
SMILES	C(=CC(C(CO)N)O)CCCCCCC
Canonical_SMILES	CCCCCCC/C=C/[C@H]([C@H](CO)N)O
InChI	1/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3
InChI_3D	1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3/b9-8+/t11-,12+/m0/s1
AuxInfo	1/0/N:3,5,7,9,8,6,4,1,2,10,12,11,13,14,15/rA:40cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s3;s4;s5;s6;s7s8;;s2;s10s11;s12;s10;s11;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;/rC:;-.5,-.866,0;-3.5,6.0622,0;-.5,.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;1.5,-4.3301,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.567,3.7141,0;-2.433,3.2141,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.799,-2.3481,0;1.366,-1.5981,0;1.25,-4.7631,0;-1.299,-1.9821,0;
Duplicates	CHEMBL108674_p0;CHEMBL326672_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108674_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108674_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108674_p0.sdf