CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193434_p0 (2535933)

Formula C₁₈H₂₆N₂O

MW 286.42

InChIKey LAVHOZUBIYIJMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 2.9977

PSA 23.55

MR 94.2595

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.21297

PM7_Total_Energy_ev -3230.03175

PM7_Electronic_Energy_ev -25046.75057

PM7_Dipole_Debye 4.22871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.096

PM7_COSMO_Area_square_ang 327.44

PM7_COSMO_Volue_cubic_ang 370.78

PM7_Electron_Affinity_ev 0.096

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.775

PM7_Global_Hardness_ev 4.3875

PM7_Global_Softness_ev 0.22792022792022792

PM7_Chemical_Potential_ev -4.4835

PM7_Electronigativity_ev 4.4835

PM7_Back_Donation_Energy_ev -1.096875

PM7_Electrophilicity_ev 2.2908002564102565

OPENEYE_Name (4-cyclohexylphenyl)-(4-methylpiperazin-1-yl)methanone

SMILES c1cc(ccc1C(=O)N2CCN(CC2)C)C3CCCCC3

Canonical_SMILES CN1CCN(CC1)C(=O)c1ccc(cc1)C1CCCCC1

InChI 1/C18H26N2O/c1-19-11-13-20(14-12-19)18(21)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-10,15H,2-6,11-14H2,1H3

InChI_3D 1S/C18H26N2O/c1-19-11-13-20(14-12-19)18(21)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-10,15H,2-6,11-14H2,1H3

AuxInfo 1/0/N:18,8,9,10,11,12,3,4,1,2,15,16,13,14,17,6,5,7,20,19,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:47nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;;;s13;s14;s6s11s12;;s7s13s14;s15s16s18;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;/rC:-.6452,-3.3726,0;-1.5127,-1.8701,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;-.6481,-2.3726,0;-2.3892,-3.3778,0;.8674,-1.4976,0;-5.8839,-3.8998,0;-5.2418,-3.1331,0;-5.5465,-4.8412,0;-4.2522,-3.3096,0;-4.5569,-5.0177,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.9047,-4.2528,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-.2119,-3.622,0;-1.512,-1.3701,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;-6.3177,-4.1485,0;-6.2049,-3.5165,0;-5.6748,-2.8831,0;-5.0703,-2.6635,0;-5.5479,-5.3412,0;-6.0392,-4.9261,0;-4.2522,-2.8096,0;-3.76,-3.2218,0;-4.1254,-5.2702,0;-4.7297,-5.4868,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.5849,-4.6371,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;

Duplicates CHEMBL5193434_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193434_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193434_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193434_p0.sdf

Formula	C₁₈H₂₆N₂O
MW	286.42
InChIKey	LAVHOZUBIYIJMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	2.9977
PSA	23.55
MR	94.2595
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.21297
PM7_Total_Energy_ev	-3230.03175
PM7_Electronic_Energy_ev	-25046.75057
PM7_Dipole_Debye	4.22871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.096
PM7_COSMO_Area_square_ang	327.44
PM7_COSMO_Volue_cubic_ang	370.78
PM7_Electron_Affinity_ev	0.096
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.775
PM7_Global_Hardness_ev	4.3875
PM7_Global_Softness_ev	0.22792022792022792
PM7_Chemical_Potential_ev	-4.4835
PM7_Electronigativity_ev	4.4835
PM7_Back_Donation_Energy_ev	-1.096875
PM7_Electrophilicity_ev	2.2908002564102565
OPENEYE_Name	(4-cyclohexylphenyl)-(4-methylpiperazin-1-yl)methanone
SMILES	c1cc(ccc1C(=O)N2CCN(CC2)C)C3CCCCC3
Canonical_SMILES	CN1CCN(CC1)C(=O)c1ccc(cc1)C1CCCCC1
InChI	1/C18H26N2O/c1-19-11-13-20(14-12-19)18(21)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-10,15H,2-6,11-14H2,1H3
InChI_3D	1S/C18H26N2O/c1-19-11-13-20(14-12-19)18(21)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-10,15H,2-6,11-14H2,1H3
AuxInfo	1/0/N:18,8,9,10,11,12,3,4,1,2,15,16,13,14,17,6,5,7,20,19,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:47nCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;;;s13;s14;s6s11s12;;s7s13s14;s15s16s18;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;/rC:-.6452,-3.3726,0;-1.5127,-1.8701,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;-.6481,-2.3726,0;-2.3892,-3.3778,0;.8674,-1.4976,0;-5.8839,-3.8998,0;-5.2418,-3.1331,0;-5.5465,-4.8412,0;-4.2522,-3.3096,0;-4.5569,-5.0177,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.9047,-4.2528,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-.2119,-3.622,0;-1.512,-1.3701,0;-1.5143,-4.3752,0;-2.8155,-2.1214,0;-6.3177,-4.1485,0;-6.2049,-3.5165,0;-5.6748,-2.8831,0;-5.0703,-2.6635,0;-5.5479,-5.3412,0;-6.0392,-4.9261,0;-4.2522,-2.8096,0;-3.76,-3.2218,0;-4.1254,-5.2702,0;-4.7297,-5.4868,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.5849,-4.6371,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;
Duplicates	CHEMBL5193434_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193434_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193434_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193434_p0.sdf