CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104080_s0_p0 (4215)

Formula C₁₉H₂₇NO₂

MW 301.43

InChIKey RPANYBHEWYYJOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 2.8346

PSA 40.54

MR 91.3948

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.98725

PM7_Total_Energy_ev -3473.62353

PM7_Electronic_Energy_ev -28135.0245

PM7_Dipole_Debye 3.70476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 336.84

PM7_COSMO_Volue_cubic_ang 419.27

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -4.4485

PM7_Electronigativity_ev 4.4485

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 2.2691379715628943

OPENEYE_Name (4~{S})-10-(dimethylamino)-4-hydroxy-2-methyl-4-phenyl-dec-8-yn-5-one

SMILES C(#CCN(C)C)CCC(=O)C(c1ccccc1)(CC(C)C)O

Canonical_SMILES CC(C[C@](c1ccccc1)(C(=O)CCC#CCN(C)C)O)C

InChI 1/C19H27NO2/c1-16(2)15-19(22,17-11-7-5-8-12-17)18(21)13-9-6-10-14-20(3)4/h5,7-8,11-12,16,22H,9,13-15H2,1-4H3

InChI_3D 1S/C19H27NO2/c1-16(2)15-19(22,17-11-7-5-8-12-17)18(21)13-9-6-10-14-20(3)4/h5,7-8,11-12,16,22H,9,13-15H2,1-4H3/t19-/m0/s1

AuxInfo 1/0/N:10,11,12,13,3,1,4,5,14,2,6,7,16,15,17,18,8,9,19,20,21,22/E:(1,2)(3,4)(7,8)(11,12)/rA:49cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;;s1;s2;s9s14;;s10s11s17;s8s9s17;s12s13s15;d9;s19;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;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;-2,4.7604,0;-3,3.7604,0;5,8.9566,0;3.5,9.8226,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;4,8.9566,0;1.5,2.8944,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.5,4.7604,0;-2.5,4.7604,0;-2,5.2604,0;-3,4.2604,0;-3,3.2604,0;-3.5,3.7604,0;5,8.4566,0;5,9.4566,0;5.5,8.9566,0;3.933,10.0726,0;3.067,9.5726,0;3.25,10.2556,0;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;-1,3.2604,0;-1,4.2604,0;-2,3.2604,0;-.433,5.0104,0;

Duplicates CHEMBL104080_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104080_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104080_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104080_s0_p0.sdf

Formula	C₁₉H₂₇NO₂
MW	301.43
InChIKey	RPANYBHEWYYJOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	2.8346
PSA	40.54
MR	91.3948
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.98725
PM7_Total_Energy_ev	-3473.62353
PM7_Electronic_Energy_ev	-28135.0245
PM7_Dipole_Debye	3.70476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	336.84
PM7_COSMO_Volue_cubic_ang	419.27
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-4.4485
PM7_Electronigativity_ev	4.4485
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	2.2691379715628943
OPENEYE_Name	(4~{S})-10-(dimethylamino)-4-hydroxy-2-methyl-4-phenyl-dec-8-yn-5-one
SMILES	C(#CCN(C)C)CCC(=O)C(c1ccccc1)(CC(C)C)O
Canonical_SMILES	CC(C[C@](c1ccccc1)(C(=O)CCC#CCN(C)C)O)C
InChI	1/C19H27NO2/c1-16(2)15-19(22,17-11-7-5-8-12-17)18(21)13-9-6-10-14-20(3)4/h5,7-8,11-12,16,22H,9,13-15H2,1-4H3
InChI_3D	1S/C19H27NO2/c1-16(2)15-19(22,17-11-7-5-8-12-17)18(21)13-9-6-10-14-20(3)4/h5,7-8,11-12,16,22H,9,13-15H2,1-4H3/t19-/m0/s1
AuxInfo	1/0/N:10,11,12,13,3,1,4,5,14,2,6,7,16,15,17,18,8,9,19,20,21,22/E:(1,2)(3,4)(7,8)(11,12)/rA:49cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;;s1;s2;s9s14;;s10s11s17;s8s9s17;s12s13s15;d9;s19;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;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;-2,4.7604,0;-3,3.7604,0;5,8.9566,0;3.5,9.8226,0;2,5.4925,0;3.5,8.0905,0;1.5,4.6264,0;-1,3.7604,0;-2,3.7604,0;0,3.7604,0;4,8.9566,0;1.5,2.8944,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.5,4.7604,0;-2.5,4.7604,0;-2,5.2604,0;-3,4.2604,0;-3,3.2604,0;-3.5,3.7604,0;5,8.4566,0;5,9.4566,0;5.5,8.9566,0;3.933,10.0726,0;3.067,9.5726,0;3.25,10.2556,0;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;-1,3.2604,0;-1,4.2604,0;-2,3.2604,0;-.433,5.0104,0;
Duplicates	CHEMBL104080_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104080_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104080_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104080_s0_p0.sdf