CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104392_s0_p0 (4563)

Formula C₂₃H₃₃NO₂

MW 355.52

InChIKey WVHUNUGPJVUITG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 5.04

logP 4.5862

PSA 49.33

MR 108.452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.99731

PM7_Total_Energy_ev -4046.73439

PM7_Electronic_Energy_ev -34920.57513

PM7_Dipole_Debye 3.74615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -0.055

PM7_COSMO_Area_square_ang 415.37

PM7_COSMO_Volue_cubic_ang 483.16

PM7_Electron_Affinity_ev 0.055

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 9

PM7_Global_Hardness_ev 4.5

PM7_Global_Softness_ev 0.2222222222222222

PM7_Chemical_Potential_ev -4.555

PM7_Electronigativity_ev 4.555

PM7_Back_Donation_Energy_ev -1.125

PM7_Electrophilicity_ev 2.305336111111111

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

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

Canonical_SMILES O=C([C@](c1ccccc1)(C1CCCCC1)O)CCC#CCNC(C)(C)C

InChI 1/C23H33NO2/c1-22(2,3)24-18-12-6-11-17-21(25)23(26,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,7-8,13-14,20,24,26H,5,9-11,15-18H2,1-3H3

InChI_3D 1S/C23H33NO2/c1-22(2,3)24-18-12-6-11-17-21(25)23(26,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,7-8,13-14,20,24,26H,5,9-11,15-18H2,1-3H3/t23-/m0/s1

AuxInfo 1/0/N:16,17,18,3,10,1,4,5,11,12,19,2,6,7,13,14,21,20,8,15,9,23,22,24,25,26/E:(1,2,3)(7,8)(9,10)(13,14)(15,16)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;;s1;s2;s9s19;s8s9s15;s16s17s18;s20s23;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;s18;s19;s19;s20;s20;s21;s21;s24;s26;/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;-5,9.9566,0;-5,7.9566,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;0,3.7604,0;-5,8.9566,0;-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;-5.5,9.9566,0;-4.5,9.9566,0;-5,10.4566,0;-4.5,7.9566,0;-5.5,7.9566,0;-5,7.4566,0;-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;-3.75,9.3896,0;1.25,3.3274,0;

Duplicates CHEMBL104392_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104392_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104392_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104392_s0_p0.sdf

Formula	C₂₃H₃₃NO₂
MW	355.52
InChIKey	WVHUNUGPJVUITG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	5.04
logP	4.5862
PSA	49.33
MR	108.452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.99731
PM7_Total_Energy_ev	-4046.73439
PM7_Electronic_Energy_ev	-34920.57513
PM7_Dipole_Debye	3.74615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-0.055
PM7_COSMO_Area_square_ang	415.37
PM7_COSMO_Volue_cubic_ang	483.16
PM7_Electron_Affinity_ev	0.055
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	9
PM7_Global_Hardness_ev	4.5
PM7_Global_Softness_ev	0.2222222222222222
PM7_Chemical_Potential_ev	-4.555
PM7_Electronigativity_ev	4.555
PM7_Back_Donation_Energy_ev	-1.125
PM7_Electrophilicity_ev	2.305336111111111
OPENEYE_Name	(1~{R})-7-(~{tert}-butylamino)-1-cyclohexyl-1-hydroxy-1-phenyl-hept-5-yn-2-one
SMILES	C(#CCNC(C)(C)C)CCC(=O)C(c1ccccc1)(C2CCCCC2)O
Canonical_SMILES	O=C([C@](c1ccccc1)(C1CCCCC1)O)CCC#CCNC(C)(C)C
InChI	1/C23H33NO2/c1-22(2,3)24-18-12-6-11-17-21(25)23(26,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,7-8,13-14,20,24,26H,5,9-11,15-18H2,1-3H3
InChI_3D	1S/C23H33NO2/c1-22(2,3)24-18-12-6-11-17-21(25)23(26,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,7-8,13-14,20,24,26H,5,9-11,15-18H2,1-3H3/t23-/m0/s1
AuxInfo	1/0/N:16,17,18,3,10,1,4,5,11,12,19,2,6,7,13,14,21,20,8,15,9,23,22,24,25,26/E:(1,2,3)(7,8)(9,10)(13,14)(15,16)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s12;s13s14;;;;s1;s2;s9s19;s8s9s15;s16s17s18;s20s23;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;s18;s19;s19;s20;s20;s21;s21;s24;s26;/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;-5,9.9566,0;-5,7.9566,0;-2,5.4925,0;-3.5,8.0905,0;-1.5,4.6264,0;0,3.7604,0;-5,8.9566,0;-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;-5.5,9.9566,0;-4.5,9.9566,0;-5,10.4566,0;-4.5,7.9566,0;-5.5,7.9566,0;-5,7.4566,0;-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;-3.75,9.3896,0;1.25,3.3274,0;
Duplicates	CHEMBL104392_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104392_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104392_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104392_s0_p0.sdf