CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104910_s0_p0 (5102)

Formula C₂₂H₃₁NO₂

MW 341.49

InChIKey XMNXGHNJPGMCKG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 57

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 4.5

logP 3.7589

PSA 40.54

MR 103.702

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.97635

PM7_Total_Energy_ev -3896.33564

PM7_Electronic_Energy_ev -34146.64494

PM7_Dipole_Debye 3.47696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 373.68

PM7_COSMO_Volue_cubic_ang 461.96

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -4.4245

PM7_Electronigativity_ev 4.4245

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 2.252468099183063

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

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

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

InChI 1/C22H31NO2/c1-3-23(2)18-12-6-11-17-21(24)22(25,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,7-8,13-14,20,25H,3,5,9-11,15-18H2,1-2H3

InChI_3D 1S/C22H31NO2/c1-3-23(2)18-12-6-11-17-21(24)22(25,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,7-8,13-14,20,25H,3,5,9-11,15-18H2,1-2H3/t22-/m0/s1

AuxInfo 1/0/N:16,17,21,3,10,1,4,5,11,12,18,2,6,7,13,14,20,19,8,15,9,22,23,24,25/E:(7,8)(9,10)(13,14)(15,16)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;s1;s2;s9s18;s16;s8s9s15;s17s19s21;d9;s22;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/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;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-6,8.9566,0;-3.5,9.8226,0;-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;1.2968,7.5479,0;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;-6,8.4566,0;-6,9.4566,0;-6.5,8.9566,0;-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;-5,9.4566,0;-5,8.4566,0;1.25,3.3274,0;

Duplicates CHEMBL104910_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104910_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104910_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104910_s0_p0.sdf

Formula	C₂₂H₃₁NO₂
MW	341.49
InChIKey	XMNXGHNJPGMCKG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	57
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	4.5
logP	3.7589
PSA	40.54
MR	103.702
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.97635
PM7_Total_Energy_ev	-3896.33564
PM7_Electronic_Energy_ev	-34146.64494
PM7_Dipole_Debye	3.47696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	373.68
PM7_COSMO_Volue_cubic_ang	461.96
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-4.4245
PM7_Electronigativity_ev	4.4245
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	2.252468099183063
OPENEYE_Name	(1~{R})-1-cyclohexyl-7-[ethyl(methyl)amino]-1-hydroxy-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCN(C)CC)CCC(=O)C(c1ccccc1)(C2CCCCC2)O
Canonical_SMILES	CCN(CC#CCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O)C
InChI	1/C22H31NO2/c1-3-23(2)18-12-6-11-17-21(24)22(25,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,7-8,13-14,20,25H,3,5,9-11,15-18H2,1-2H3
InChI_3D	1S/C22H31NO2/c1-3-23(2)18-12-6-11-17-21(24)22(25,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,7-8,13-14,20,25H,3,5,9-11,15-18H2,1-2H3/t22-/m0/s1
AuxInfo	1/0/N:16,17,21,3,10,1,4,5,11,12,18,2,6,7,13,14,20,19,8,15,9,22,23,24,25/E:(7,8)(9,10)(13,14)(15,16)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;s1;s2;s9s18;s16;s8s9s15;s17s19s21;d9;s22;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/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;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-6,8.9566,0;-3.5,9.8226,0;-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;1.2968,7.5479,0;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;-6,8.4566,0;-6,9.4566,0;-6.5,8.9566,0;-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;-5,9.4566,0;-5,8.4566,0;1.25,3.3274,0;
Duplicates	CHEMBL104910_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104910_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104910_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104910_s0_p0.sdf