CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196696 (2539507)

Formula C₁₈H₂₄N₂O₂

MW 300.4

InChIKey IJLRAUCSOONUPW-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.162

PSA 49.41

MR 91.7667

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.4402

PM7_Total_Energy_ev -3498.15209

PM7_Electronic_Energy_ev -25488.36439

PM7_Dipole_Debye 3.85374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -0.123

PM7_COSMO_Area_square_ang 347.44

PM7_COSMO_Volue_cubic_ang 379.72

PM7_Electron_Affinity_ev 0.123

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -4.5165

PM7_Electronigativity_ev 4.5165

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 2.3214717480368727

OPENEYE_Name 1-acetyl-~{N}-(4-cyclohexylphenyl)azetidine-3-carboxamide

SMILES c1cc(ccc1C2CCCCC2)NC(=O)C3CN(C3)C(=O)C

Canonical_SMILES O=C(C1CN(C1)C(=O)C)Nc1ccc(cc1)C1CCCCC1

InChI 1/C18H24N2O2/c1-13(21)20-11-16(12-20)18(22)19-17-9-7-15(8-10-17)14-5-3-2-4-6-14/h7-10,14,16H,2-6,11-12H2,1H3,(H,19,22)/f/h19H

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

AuxInfo 1/1/N:18,9,10,11,12,13,1,2,3,4,14,15,8,16,5,17,6,7,20,19,22,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;s11;;;s5s12s13;s7s14s15;s8;s8s14s15;s6s7;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s20;/rC:-.019,-4.0129,0;-1.754,-4.004,0;-.0139,-3.0077,0;-1.7488,-2.9988,0;-.889,-4.5059,0;-.8788,-2.4956,0;-.0051,-1,0;1.7157,1.6983,0;.3895,-7.8,0;.7372,-6.8624,0;-.5954,-7.9734,0;.0935,-6.0903,0;-1.2391,-7.2014,0;.0051,.9999,0;.9999,-.0051,0;-.8979,-6.2559,0;;2.6803,1.4345,0;1.005,.9948,0;-.8737,-1.4956,0;.8584,-1.5044,0;1.4618,2.6655,0;.4124,-4.2657,0;-2.1879,-4.2524,0;.4211,-2.7612,0;-2.1813,-2.7479,0;.3884,-8.3,0;.8815,-7.8888,0;1.1689,-7.1146,0;1.0601,-6.4807,0;-1.0289,-8.2225,0;-.4249,-8.4435,0;.5277,-5.8425,0;-.0742,-5.6193,0;-1.6723,-6.9517,0;-1.5609,-7.584,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-1.3902,-6.1685,0;-.5,.0026,0;2.8122,1.9168,0;2.5484,.9523,0;3.1626,1.3027,0;-1.3054,-1.2434,0;

Duplicates CHEMBL5196696

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196696.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196696.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196696.sdf

Formula	C₁₈H₂₄N₂O₂
MW	300.4
InChIKey	IJLRAUCSOONUPW-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.162
PSA	49.41
MR	91.7667
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.4402
PM7_Total_Energy_ev	-3498.15209
PM7_Electronic_Energy_ev	-25488.36439
PM7_Dipole_Debye	3.85374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-0.123
PM7_COSMO_Area_square_ang	347.44
PM7_COSMO_Volue_cubic_ang	379.72
PM7_Electron_Affinity_ev	0.123
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-4.5165
PM7_Electronigativity_ev	4.5165
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	2.3214717480368727
OPENEYE_Name	1-acetyl-~{N}-(4-cyclohexylphenyl)azetidine-3-carboxamide
SMILES	c1cc(ccc1C2CCCCC2)NC(=O)C3CN(C3)C(=O)C
Canonical_SMILES	O=C(C1CN(C1)C(=O)C)Nc1ccc(cc1)C1CCCCC1
InChI	1/C18H24N2O2/c1-13(21)20-11-16(12-20)18(22)19-17-9-7-15(8-10-17)14-5-3-2-4-6-14/h7-10,14,16H,2-6,11-12H2,1H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H24N2O2/c1-13(21)20-11-16(12-20)18(22)19-17-9-7-15(8-10-17)14-5-3-2-4-6-14/h7-10,14,16H,2-6,11-12H2,1H3,(H,19,22)
AuxInfo	1/1/N:18,9,10,11,12,13,1,2,3,4,14,15,8,16,5,17,6,7,20,19,22,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;s11;;;s5s12s13;s7s14s15;s8;s8s14s15;s6s7;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s20;/rC:-.019,-4.0129,0;-1.754,-4.004,0;-.0139,-3.0077,0;-1.7488,-2.9988,0;-.889,-4.5059,0;-.8788,-2.4956,0;-.0051,-1,0;1.7157,1.6983,0;.3895,-7.8,0;.7372,-6.8624,0;-.5954,-7.9734,0;.0935,-6.0903,0;-1.2391,-7.2014,0;.0051,.9999,0;.9999,-.0051,0;-.8979,-6.2559,0;;2.6803,1.4345,0;1.005,.9948,0;-.8737,-1.4956,0;.8584,-1.5044,0;1.4618,2.6655,0;.4124,-4.2657,0;-2.1879,-4.2524,0;.4211,-2.7612,0;-2.1813,-2.7479,0;.3884,-8.3,0;.8815,-7.8888,0;1.1689,-7.1146,0;1.0601,-6.4807,0;-1.0289,-8.2225,0;-.4249,-8.4435,0;.5277,-5.8425,0;-.0742,-5.6193,0;-1.6723,-6.9517,0;-1.5609,-7.584,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-1.3902,-6.1685,0;-.5,.0026,0;2.8122,1.9168,0;2.5484,.9523,0;3.1626,1.3027,0;-1.3054,-1.2434,0;
Duplicates	CHEMBL5196696
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196696.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196696.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196696.sdf