CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07188 (6579)

Formula C₁₇H₂₀Cl₂N₂O₂

MW 355.26

InChIKey YUFADRZDHJKVOT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

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 3.42

logP 4.124

PSA 49.41

MR 96.8207

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.4346

PM7_Total_Energy_ev -3856.09338

PM7_Electronic_Energy_ev -28781.25915

PM7_Dipole_Debye 5.17389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 356.21

PM7_COSMO_Volue_cubic_ang 404.95

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 8.528

PM7_Global_Hardness_ev 4.264

PM7_Global_Softness_ev 0.23452157598499063

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -1.066

PM7_Electrophilicity_ev 3.009422607879925

OPENEYE_Name (3~{S})-1-cyclohexyl-~{N}-(3,5-dichlorophenyl)-5-oxo-pyrrolidine-3-carboxamide

SMILES c1c(cc(cc1Cl)Cl)NC(=O)C2CC(=O)N(C2)C3CCCCC3

Canonical_SMILES O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cc(Cl)cc(c1)Cl

InChI 1/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)/f/h20H

InChI_3D 1S/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)/t11-/m0/s1

AuxInfo 1/1/N:10,11,12,13,14,9,3,1,2,15,16,5,6,4,17,7,8,22,23,19,18,20,21/E:(2,3)(4,5)(8,9)(12,13)(18,19)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;;s10;s10;s11;s12;;s8s9s15;s13s14;s7s15s17;s4s8;d7;d8;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;/rC:4.6694,-.7865,0;4.3084,-2.4837,0;5.9586,-1.9478,0;3.998,-1.5276,0;5.6481,-.9918,0;5.2903,-2.6986,0;-.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;.5008,1.5426,0;3.0202,-1.3182,0;-1.2577,1.2604,0;3.383,.3755,0;6.3163,-.2477,0;5.5992,-3.6497,0;4.515,-.311,0;3.9727,-2.8542,0;6.448,-2.0504,0;.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;2.685,-1.6892,0;

Duplicates DB07188

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07188.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07188.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07188.sdf

Formula	C₁₇H₂₀Cl₂N₂O₂
MW	355.26
InChIKey	YUFADRZDHJKVOT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
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	3.42
logP	4.124
PSA	49.41
MR	96.8207
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.4346
PM7_Total_Energy_ev	-3856.09338
PM7_Electronic_Energy_ev	-28781.25915
PM7_Dipole_Debye	5.17389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	356.21
PM7_COSMO_Volue_cubic_ang	404.95
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	8.528
PM7_Global_Hardness_ev	4.264
PM7_Global_Softness_ev	0.23452157598499063
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-1.066
PM7_Electrophilicity_ev	3.009422607879925
OPENEYE_Name	(3~{S})-1-cyclohexyl-~{N}-(3,5-dichlorophenyl)-5-oxo-pyrrolidine-3-carboxamide
SMILES	c1c(cc(cc1Cl)Cl)NC(=O)C2CC(=O)N(C2)C3CCCCC3
Canonical_SMILES	O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cc(Cl)cc(c1)Cl
InChI	1/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)/f/h20H
InChI_3D	1S/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)/t11-/m0/s1
AuxInfo	1/1/N:10,11,12,13,14,9,3,1,2,15,16,5,6,4,17,7,8,22,23,19,18,20,21/E:(2,3)(4,5)(8,9)(12,13)(18,19)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s7;;s10;s10;s11;s12;;s8s9s15;s13s14;s7s15s17;s4s8;d7;d8;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;/rC:4.6694,-.7865,0;4.3084,-2.4837,0;5.9586,-1.9478,0;3.998,-1.5276,0;5.6481,-.9918,0;5.2903,-2.6986,0;-.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;.5008,1.5426,0;3.0202,-1.3182,0;-1.2577,1.2604,0;3.383,.3755,0;6.3163,-.2477,0;5.5992,-3.6497,0;4.515,-.311,0;3.9727,-2.8542,0;6.448,-2.0504,0;.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;2.685,-1.6892,0;
Duplicates	DB07188
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07188.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07188.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07188.sdf