CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186676 (2528545)

Formula C₁₇H₂₅NO₂

MW 275.39

InChIKey OVUVKKTZHWJYIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 4

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 3.39

logP 3.4527

PSA 29.54

MR 81.9255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.63037

PM7_Total_Energy_ev -3202.52678

PM7_Electronic_Energy_ev -23589.03467

PM7_Dipole_Debye 5.15645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 324.19

PM7_COSMO_Volue_cubic_ang 369.39

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 8.986

PM7_Global_Hardness_ev 4.493

PM7_Global_Softness_ev 0.22256843979523702

PM7_Chemical_Potential_ev -4.498

PM7_Electronigativity_ev 4.498

PM7_Back_Donation_Energy_ev -1.12325

PM7_Electrophilicity_ev 2.2515027821054976

OPENEYE_Name 4-cyclohexyl-~{N}-(2-methoxyethyl)-~{N}-methyl-benzamide

SMILES c1cc(ccc1C(=O)N(C)CCOC)C2CCCCC2

Canonical_SMILES COCCN(C(=O)c1ccc(cc1)C1CCCCC1)C

InChI 1/C17H25NO2/c1-18(12-13-20-2)17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,14H,3-7,12-13H2,1-2H3

InChI_3D 1S/C17H25NO2/c1-18(12-13-20-2)17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,14H,3-7,12-13H2,1-2H3

AuxInfo 1/0/N:14,15,8,9,10,11,12,3,4,1,2,16,17,13,6,5,7,18,19,20/E:(4,5)(6,7)(8,9)(10,11)/rA:45nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;s6s11s12;;;;s16;s7s14s16;d7;s15s17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;1.2953,5.2979,0;1.6382,4.3585,0;.3113,5.4764,0;.9906,3.5898,0;-.3363,4.7076,0;0,3.7604,0;1.7321,-1.75,0;-2.134,-3.25,0;.866,-3.25,0;-.134,-3.25,0;.866,-2.25,0;-.866,-2.25,0;-1.134,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,5.7979,0;1.7878,5.3842,0;2.0712,4.6085,0;1.9592,3.9752,0;-.121,5.7276,0;.4841,5.9455,0;1.4236,3.3398,0;.8205,3.1196,0;-.7708,4.4602,0;-.6562,5.0919,0;-.4927,3.6755,0;1.9821,-2.183,0;1.4821,-1.317,0;2.1651,-1.5,0;-2.134,-3.75,0;-2.134,-2.75,0;-2.634,-3.25,0;1.366,-3.25,0;.866,-3.75,0;-.134,-3.75,0;-.134,-2.75,0;

Duplicates CHEMBL5186676

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186676.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186676.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186676.sdf

Formula	C₁₇H₂₅NO₂
MW	275.39
InChIKey	OVUVKKTZHWJYIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	4
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	3.39
logP	3.4527
PSA	29.54
MR	81.9255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.63037
PM7_Total_Energy_ev	-3202.52678
PM7_Electronic_Energy_ev	-23589.03467
PM7_Dipole_Debye	5.15645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	324.19
PM7_COSMO_Volue_cubic_ang	369.39
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	8.986
PM7_Global_Hardness_ev	4.493
PM7_Global_Softness_ev	0.22256843979523702
PM7_Chemical_Potential_ev	-4.498
PM7_Electronigativity_ev	4.498
PM7_Back_Donation_Energy_ev	-1.12325
PM7_Electrophilicity_ev	2.2515027821054976
OPENEYE_Name	4-cyclohexyl-~{N}-(2-methoxyethyl)-~{N}-methyl-benzamide
SMILES	c1cc(ccc1C(=O)N(C)CCOC)C2CCCCC2
Canonical_SMILES	COCCN(C(=O)c1ccc(cc1)C1CCCCC1)C
InChI	1/C17H25NO2/c1-18(12-13-20-2)17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,14H,3-7,12-13H2,1-2H3
InChI_3D	1S/C17H25NO2/c1-18(12-13-20-2)17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,14H,3-7,12-13H2,1-2H3
AuxInfo	1/0/N:14,15,8,9,10,11,12,3,4,1,2,16,17,13,6,5,7,18,19,20/E:(4,5)(6,7)(8,9)(10,11)/rA:45nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;s6s11s12;;;;s16;s7s14s16;d7;s15s17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;1.2953,5.2979,0;1.6382,4.3585,0;.3113,5.4764,0;.9906,3.5898,0;-.3363,4.7076,0;0,3.7604,0;1.7321,-1.75,0;-2.134,-3.25,0;.866,-3.25,0;-.134,-3.25,0;.866,-2.25,0;-.866,-2.25,0;-1.134,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,5.7979,0;1.7878,5.3842,0;2.0712,4.6085,0;1.9592,3.9752,0;-.121,5.7276,0;.4841,5.9455,0;1.4236,3.3398,0;.8205,3.1196,0;-.7708,4.4602,0;-.6562,5.0919,0;-.4927,3.6755,0;1.9821,-2.183,0;1.4821,-1.317,0;2.1651,-1.5,0;-2.134,-3.75,0;-2.134,-2.75,0;-2.634,-3.25,0;1.366,-3.25,0;.866,-3.75,0;-.134,-3.75,0;-.134,-2.75,0;
Duplicates	CHEMBL5186676
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186676.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186676.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186676.sdf