CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197454 (2540326)

Formula C₁₈H₂₄N₂O₂

MW 300.4

InChIKey QHCQMBMIQUWKEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.5243

PSA 40.62

MR 94.4595

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.26054

PM7_Total_Energy_ev -3498.65943

PM7_Electronic_Energy_ev -26635.99404

PM7_Dipole_Debye 0.48578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 332.35

PM7_COSMO_Volue_cubic_ang 373.8

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 9.128

PM7_Global_Hardness_ev 4.564

PM7_Global_Softness_ev 0.21910604732690622

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -1.141

PM7_Electrophilicity_ev 2.5621051709027167

OPENEYE_Name 4-(4-cyclohexylbenzoyl)-1-methyl-piperazin-2-one

SMILES c1cc(ccc1C(=O)N2CC(=O)N(CC2)C)C3CCCCC3

Canonical_SMILES O=C1CN(CCN1C)C(=O)c1ccc(cc1)C1CCCCC1

InChI 1/C18H24N2O2/c1-19-11-12-20(13-17(19)21)18(22)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-10,14H,2-6,11-13H2,1H3

InChI_3D 1S/C18H24N2O2/c1-19-11-12-20(13-17(19)21)18(22)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-10,14H,2-6,11-13H2,1H3

AuxInfo 1/0/N:18,10,11,12,13,14,3,4,1,2,15,16,9,17,6,5,7,8,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;;s10;s10;s11;s12;;s15;s6s13s14;;s7s15s18;s8s9s16;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;/rC:2.38,4.3876,0;3.2475,2.8851,0;3.2506,4.8902,0;4.1181,3.3877,0;2.3829,3.3876,0;4.124,4.3928,0;;.8674,2.5126,0;0,1.0051,0;7.6187,4.9148,0;6.9766,4.1481,0;7.2813,5.8562,0;5.987,4.3246,0;6.2917,6.0327,0;1.7348,0,0;1.7348,1.0051,0;5.6395,5.2678,0;.8674,-1.4976,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;.0014,3.0126,0;1.9467,4.637,0;3.2468,2.3851,0;3.2491,5.3902,0;4.5503,3.1364,0;-.4922,.9173,0;-.1728,1.4743,0;8.0525,5.1635,0;7.9397,4.5315,0;7.4096,3.8981,0;6.8051,3.6785,0;7.2827,6.3562,0;7.774,5.9411,0;5.987,3.8246,0;5.4948,4.2368,0;5.8601,6.2852,0;6.4645,6.5018,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;5.3197,5.6521,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;

Duplicates CHEMBL5197454

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197454.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197454.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197454.sdf

Formula	C₁₈H₂₄N₂O₂
MW	300.4
InChIKey	QHCQMBMIQUWKEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.5243
PSA	40.62
MR	94.4595
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.26054
PM7_Total_Energy_ev	-3498.65943
PM7_Electronic_Energy_ev	-26635.99404
PM7_Dipole_Debye	0.48578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	332.35
PM7_COSMO_Volue_cubic_ang	373.8
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	9.128
PM7_Global_Hardness_ev	4.564
PM7_Global_Softness_ev	0.21910604732690622
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-1.141
PM7_Electrophilicity_ev	2.5621051709027167
OPENEYE_Name	4-(4-cyclohexylbenzoyl)-1-methyl-piperazin-2-one
SMILES	c1cc(ccc1C(=O)N2CC(=O)N(CC2)C)C3CCCCC3
Canonical_SMILES	O=C1CN(CCN1C)C(=O)c1ccc(cc1)C1CCCCC1
InChI	1/C18H24N2O2/c1-19-11-12-20(13-17(19)21)18(22)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-10,14H,2-6,11-13H2,1H3
InChI_3D	1S/C18H24N2O2/c1-19-11-12-20(13-17(19)21)18(22)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-10,14H,2-6,11-13H2,1H3
AuxInfo	1/0/N:18,10,11,12,13,14,3,4,1,2,15,16,9,17,6,5,7,8,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;;s10;s10;s11;s12;;s15;s6s13s14;;s7s15s18;s8s9s16;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;/rC:2.38,4.3876,0;3.2475,2.8851,0;3.2506,4.8902,0;4.1181,3.3877,0;2.3829,3.3876,0;4.124,4.3928,0;;.8674,2.5126,0;0,1.0051,0;7.6187,4.9148,0;6.9766,4.1481,0;7.2813,5.8562,0;5.987,4.3246,0;6.2917,6.0327,0;1.7348,0,0;1.7348,1.0051,0;5.6395,5.2678,0;.8674,-1.4976,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;.0014,3.0126,0;1.9467,4.637,0;3.2468,2.3851,0;3.2491,5.3902,0;4.5503,3.1364,0;-.4922,.9173,0;-.1728,1.4743,0;8.0525,5.1635,0;7.9397,4.5315,0;7.4096,3.8981,0;6.8051,3.6785,0;7.2827,6.3562,0;7.774,5.9411,0;5.987,3.8246,0;5.4948,4.2368,0;5.8601,6.2852,0;6.4645,6.5018,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;5.3197,5.6521,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;
Duplicates	CHEMBL5197454
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197454.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197454.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197454.sdf