CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104849_s0_p0 (5048)

Formula C₁₉H₂₅NO₂

MW 299.41

InChIKey RIMALCCAIWDBDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.0274

PSA 49.33

MR 89.1865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.09054

PM7_Total_Energy_ev -3445.84811

PM7_Electronic_Energy_ev -27681.35039

PM7_Dipole_Debye 1.7981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 327.99

PM7_COSMO_Volue_cubic_ang 407.17

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 8.955

PM7_Global_Hardness_ev 4.4775

PM7_Global_Softness_ev 0.22333891680625348

PM7_Chemical_Potential_ev -4.4875

PM7_Electronigativity_ev 4.4875

PM7_Back_Donation_Energy_ev -1.119375

PM7_Electrophilicity_ev 2.2487611669458403

OPENEYE_Name (1~{R})-1-cyclobutyl-7-(ethylamino)-1-hydroxy-1-phenyl-hept-5-yn-2-one

SMILES C(#CCNCC)CCC(=O)C(c1ccccc1)(C2CCC2)O

Canonical_SMILES CCNCC#CCCC(=O)[C@](c1ccccc1)(C1CCC1)O

InChI 1/C19H25NO2/c1-2-20-15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,20,22H,2,7,9,12-15H2,1H3

InChI_3D 1S/C19H25NO2/c1-2-20-15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,20,22H,2,7,9,12-15H2,1H3/t19-/m0/s1

AuxInfo 1/0/N:14,18,3,1,4,5,15,2,10,6,7,11,12,17,16,8,13,9,19,20,21,22/E:(5,6)(10,11)(12,13)/rA:47cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11s12;;s1;s2;s9s15;s14;s8s9s13;s16s18;d9;s19;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s22;/rC:-2.5,6.3585,0;-3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1,6.5104,0;1,5.5104,0;0,6.5104,0;0,5.5104,0;-6,8.9566,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;-5,8.9566,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,7.0104,0;1.5,6.5104,0;1.5,5.5104,0;1,5.0104,0;-.5,6.5104,0;0,7.0104,0;-.5,5.5104,0;-6,8.4566,0;-6,9.4566,0;-6.5,8.9566,0;-1.567,5.7425,0;-2.433,5.2425,0;-3.933,7.8405,0;-3.067,8.3405,0;-1.933,4.3764,0;-1.067,4.8764,0;-5,9.4566,0;-5,8.4566,0;-3.75,9.3896,0;1.25,3.3274,0;

Duplicates CHEMBL104849_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104849_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104849_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104849_s0_p0.sdf

Formula	C₁₉H₂₅NO₂
MW	299.41
InChIKey	RIMALCCAIWDBDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.0274
PSA	49.33
MR	89.1865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.09054
PM7_Total_Energy_ev	-3445.84811
PM7_Electronic_Energy_ev	-27681.35039
PM7_Dipole_Debye	1.7981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	327.99
PM7_COSMO_Volue_cubic_ang	407.17
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	8.955
PM7_Global_Hardness_ev	4.4775
PM7_Global_Softness_ev	0.22333891680625348
PM7_Chemical_Potential_ev	-4.4875
PM7_Electronigativity_ev	4.4875
PM7_Back_Donation_Energy_ev	-1.119375
PM7_Electrophilicity_ev	2.2487611669458403
OPENEYE_Name	(1~{R})-1-cyclobutyl-7-(ethylamino)-1-hydroxy-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCNCC)CCC(=O)C(c1ccccc1)(C2CCC2)O
Canonical_SMILES	CCNCC#CCCC(=O)[C@](c1ccccc1)(C1CCC1)O
InChI	1/C19H25NO2/c1-2-20-15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,20,22H,2,7,9,12-15H2,1H3
InChI_3D	1S/C19H25NO2/c1-2-20-15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,20,22H,2,7,9,12-15H2,1H3/t19-/m0/s1
AuxInfo	1/0/N:14,18,3,1,4,5,15,2,10,6,7,11,12,17,16,8,13,9,19,20,21,22/E:(5,6)(10,11)(12,13)/rA:47cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11s12;;s1;s2;s9s15;s14;s8s9s13;s16s18;d9;s19;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s22;/rC:-2.5,6.3585,0;-3,7.2245,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1,6.5104,0;1,5.5104,0;0,6.5104,0;0,5.5104,0;-6,8.9566,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;-5,8.9566,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,7.0104,0;1.5,6.5104,0;1.5,5.5104,0;1,5.0104,0;-.5,6.5104,0;0,7.0104,0;-.5,5.5104,0;-6,8.4566,0;-6,9.4566,0;-6.5,8.9566,0;-1.567,5.7425,0;-2.433,5.2425,0;-3.933,7.8405,0;-3.067,8.3405,0;-1.933,4.3764,0;-1.067,4.8764,0;-5,9.4566,0;-5,8.4566,0;-3.75,9.3896,0;1.25,3.3274,0;
Duplicates	CHEMBL104849_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104849_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104849_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104849_s0_p0.sdf