CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105357_s0_p0 (5556)

Formula C₁₉H₂₅NO₂

MW 299.41

InChIKey RUEZOZFDOIOCFS-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 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.4662

PSA 63.32

MR 89.0922

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.57398

PM7_Total_Energy_ev -3447.02296

PM7_Electronic_Energy_ev -27147.21603

PM7_Dipole_Debye 1.50488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 344.66

PM7_COSMO_Volue_cubic_ang 392.61

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 9.549

PM7_Global_Hardness_ev 4.7745

PM7_Global_Softness_ev 0.2094460152895591

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -1.193625

PM7_Electrophilicity_ev 2.5354822756309563

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

SMILES C(#CCN)CCC(=O)C(c1ccccc1)(C2CCCCC2)O

Canonical_SMILES NCC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O

InChI 1/C19H25NO2/c20-15-9-3-8-14-18(21)19(22,16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1,4-5,10-11,17,22H,2,6-8,12-15,20H2

InChI_3D 1S/C19H25NO2/c20-15-9-3-8-14-18(21)19(22,16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1,4-5,10-11,17,22H,2,6-8,12-15,20H2/t19-/m0/s1

AuxInfo 1/0/N:3,10,1,4,5,11,12,16,2,6,7,13,14,18,17,8,15,9,19,20,21,22/E:(4,5)(6,7)(10,11)(12,13)/rA:47cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;s1;s2;s9s16;s8s9s15;s17;d9;s19;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s20;s20;s22;/rC:-3.2321,3.6264,0;-4.0981,3.1264,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-2.366,4.1264,0;-4.9641,2.6264,0;-1.5,4.6264,0;0,3.7604,0;-5.8301,2.1264,0;-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;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-2.616,4.5594,0;-2.116,3.6934,0;-4.7141,2.1934,0;-5.2141,3.0594,0;-1.067,4.8764,0;-1.75,5.0594,0;-5.8301,1.6264,0;-6.2631,2.3764,0;1.25,3.3274,0;

Duplicates CHEMBL105357_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105357_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105357_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105357_s0_p0.sdf

Formula	C₁₉H₂₅NO₂
MW	299.41
InChIKey	RUEZOZFDOIOCFS-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	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.4662
PSA	63.32
MR	89.0922
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.57398
PM7_Total_Energy_ev	-3447.02296
PM7_Electronic_Energy_ev	-27147.21603
PM7_Dipole_Debye	1.50488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	344.66
PM7_COSMO_Volue_cubic_ang	392.61
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	9.549
PM7_Global_Hardness_ev	4.7745
PM7_Global_Softness_ev	0.2094460152895591
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-1.193625
PM7_Electrophilicity_ev	2.5354822756309563
OPENEYE_Name	(1~{R})-7-amino-1-cyclohexyl-1-hydroxy-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCN)CCC(=O)C(c1ccccc1)(C2CCCCC2)O
Canonical_SMILES	NCC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O
InChI	1/C19H25NO2/c20-15-9-3-8-14-18(21)19(22,16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1,4-5,10-11,17,22H,2,6-8,12-15,20H2
InChI_3D	1S/C19H25NO2/c20-15-9-3-8-14-18(21)19(22,16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1,4-5,10-11,17,22H,2,6-8,12-15,20H2/t19-/m0/s1
AuxInfo	1/0/N:3,10,1,4,5,11,12,16,2,6,7,13,14,18,17,8,15,9,19,20,21,22/E:(4,5)(6,7)(10,11)(12,13)/rA:47cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;s1;s2;s9s16;s8s9s15;s17;d9;s19;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s20;s20;s22;/rC:-3.2321,3.6264,0;-4.0981,3.1264,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-2.366,4.1264,0;-4.9641,2.6264,0;-1.5,4.6264,0;0,3.7604,0;-5.8301,2.1264,0;-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;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-2.616,4.5594,0;-2.116,3.6934,0;-4.7141,2.1934,0;-5.2141,3.0594,0;-1.067,4.8764,0;-1.75,5.0594,0;-5.8301,1.6264,0;-6.2631,2.3764,0;1.25,3.3274,0;
Duplicates	CHEMBL105357_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105357_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105357_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105357_s0_p0.sdf