CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07222 (6617)

Formula C₁₈H₂₃ClN₂O₂

MW 334.84

InChIKey RJWMDETWDDESBP-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 3.1

logP 3.779

PSA 49.41

MR 96.7767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.36752

PM7_Total_Energy_ev -3752.6133

PM7_Electronic_Energy_ev -29321.38798

PM7_Dipole_Debye 8.75156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 351.89

PM7_COSMO_Volue_cubic_ang 408.59

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.774

PM7_Global_Hardness_ev 4.387

PM7_Global_Softness_ev 0.22794620469569182

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -1.09675

PM7_Electrophilicity_ev 2.631413836334625

OPENEYE_Name (3~{S})-~{N}-(5-chloro-2-methyl-phenyl)-1-cyclohexyl-5-oxo-pyrrolidine-3-carboxamide

SMILES c1cc(cc(c1C)NC(=O)C2CC(=O)N(C2)C3CCCCC3)Cl

Canonical_SMILES O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cc(Cl)ccc1C

InChI 1/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/f/h20H

InChI_3D 1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1

AuxInfo 1/1/N:18,10,11,12,13,14,1,2,9,3,15,4,16,6,17,5,7,8,23,20,19,21,22/E:(3,4)(5,6)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;;s10;s10;s11;s12;;s8s9s15;s13s14;s4;s7s15s17;s5s8;d7;d8;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s20;/rC:5.2838,-2.6925,0;5.9587,-1.9476,0;4.6729,-.7827,0;4.3068,-2.4788,0;3.998,-1.5276,0;5.6566,-.9889,0;-.3065,.9518,0;2.7127,-.3666,0;;-.7995,4.8281,0;-1.141,3.8882,0;.1842,5.0081,0;-.4922,3.1204,0;.833,4.2403,0;1.3133,.9518,0;1.0015,0,0;.4981,3.2926,0;3.6354,-3.2199,0;.5008,1.5426,0;3.0202,-1.3182,0;-1.2577,1.2604,0;3.383,.3755,0;6.328,-.2478,0;5.4361,-3.1687,0;6.4471,-2.0545,0;4.5184,-.3071,0;.0518,-.4973,0;-.4893,-.1031,0;-.8017,5.3281,0;-1.2921,4.9137,0;-1.5744,4.1375,0;-1.4614,3.5044,0;.6161,5.26,0;.0106,5.477,0;-.9248,2.8698,0;-.3214,2.6505,0;1.2679,3.9935,0;1.1523,4.6251,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.991,3.2085,0;4.006,-3.5556,0;3.2649,-2.8842,0;3.2997,-3.5904,0;2.685,-1.6892,0;

Duplicates DB07222

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07222.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07222.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07222.sdf

Formula	C₁₈H₂₃ClN₂O₂
MW	334.84
InChIKey	RJWMDETWDDESBP-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	3.1
logP	3.779
PSA	49.41
MR	96.7767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.36752
PM7_Total_Energy_ev	-3752.6133
PM7_Electronic_Energy_ev	-29321.38798
PM7_Dipole_Debye	8.75156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	351.89
PM7_COSMO_Volue_cubic_ang	408.59
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.774
PM7_Global_Hardness_ev	4.387
PM7_Global_Softness_ev	0.22794620469569182
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-1.09675
PM7_Electrophilicity_ev	2.631413836334625
OPENEYE_Name	(3~{S})-~{N}-(5-chloro-2-methyl-phenyl)-1-cyclohexyl-5-oxo-pyrrolidine-3-carboxamide
SMILES	c1cc(cc(c1C)NC(=O)C2CC(=O)N(C2)C3CCCCC3)Cl
Canonical_SMILES	O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cc(Cl)ccc1C
InChI	1/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/f/h20H
InChI_3D	1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1
AuxInfo	1/1/N:18,10,11,12,13,14,1,2,9,3,15,4,16,6,17,5,7,8,23,20,19,21,22/E:(3,4)(5,6)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;;s10;s10;s11;s12;;s8s9s15;s13s14;s4;s7s15s17;s5s8;d7;d8;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s20;/rC:5.2838,-2.6925,0;5.9587,-1.9476,0;4.6729,-.7827,0;4.3068,-2.4788,0;3.998,-1.5276,0;5.6566,-.9889,0;-.3065,.9518,0;2.7127,-.3666,0;;-.7995,4.8281,0;-1.141,3.8882,0;.1842,5.0081,0;-.4922,3.1204,0;.833,4.2403,0;1.3133,.9518,0;1.0015,0,0;.4981,3.2926,0;3.6354,-3.2199,0;.5008,1.5426,0;3.0202,-1.3182,0;-1.2577,1.2604,0;3.383,.3755,0;6.328,-.2478,0;5.4361,-3.1687,0;6.4471,-2.0545,0;4.5184,-.3071,0;.0518,-.4973,0;-.4893,-.1031,0;-.8017,5.3281,0;-1.2921,4.9137,0;-1.5744,4.1375,0;-1.4614,3.5044,0;.6161,5.26,0;.0106,5.477,0;-.9248,2.8698,0;-.3214,2.6505,0;1.2679,3.9935,0;1.1523,4.6251,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.991,3.2085,0;4.006,-3.5556,0;3.2649,-2.8842,0;3.2997,-3.5904,0;2.685,-1.6892,0;
Duplicates	DB07222
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07222.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07222.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07222.sdf