CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07155 (6540)

Formula C₁₇H₂₂N₂O₂

MW 286.37

InChIKey BVUSHGJZBZMDML-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

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 2.19

logP 2.8172

PSA 49.41

MR 86.8007

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.09103

PM7_Total_Energy_ev -3349.05773

PM7_Electronic_Energy_ev -25053.15167

PM7_Dipole_Debye 4.46007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -0.103

PM7_COSMO_Area_square_ang 317.61

PM7_COSMO_Volue_cubic_ang 359.53

PM7_Electron_Affinity_ev 0.103

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.964

PM7_Global_Hardness_ev 4.482

PM7_Global_Softness_ev 0.22311468094600626

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -1.1205

PM7_Electrophilicity_ev 2.345183511825078

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

SMILES c1ccc(cc1)NC(=O)C2CC(=O)N(C2)C3CCCCC3

Canonical_SMILES O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1ccccc1

InChI 1/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/f/h18H

InChI_3D 1S/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/t13-/m0/s1

AuxInfo 1/1/N:1,10,2,3,11,12,4,5,13,14,9,15,16,6,17,7,8,19,18,20,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s10;s10;s11;s12;;s8s9s15;s13s14;s7s15s17;s6s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;/rC:5.9638,-1.9488,0;5.659,-.9963,0;5.2956,-2.6928,0;4.6761,-.7857,0;4.3127,-2.4822,0;3.998,-1.5276,0;-.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;6.4527,-2.0535,0;5.9947,-.6258,0;5.45,-3.1684,0;4.5238,-.3095,0;3.9786,-2.8543,0;.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 DB07155

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07155.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07155.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07155.sdf

Formula	C₁₇H₂₂N₂O₂
MW	286.37
InChIKey	BVUSHGJZBZMDML-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
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	2.19
logP	2.8172
PSA	49.41
MR	86.8007
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.09103
PM7_Total_Energy_ev	-3349.05773
PM7_Electronic_Energy_ev	-25053.15167
PM7_Dipole_Debye	4.46007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-0.103
PM7_COSMO_Area_square_ang	317.61
PM7_COSMO_Volue_cubic_ang	359.53
PM7_Electron_Affinity_ev	0.103
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.964
PM7_Global_Hardness_ev	4.482
PM7_Global_Softness_ev	0.22311468094600626
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-1.1205
PM7_Electrophilicity_ev	2.345183511825078
OPENEYE_Name	(3~{S})-1-cyclohexyl-5-oxo-~{N}-phenyl-pyrrolidine-3-carboxamide
SMILES	c1ccc(cc1)NC(=O)C2CC(=O)N(C2)C3CCCCC3
Canonical_SMILES	O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1ccccc1
InChI	1/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/f/h18H
InChI_3D	1S/C17H22N2O2/c20-16-11-13(12-19(16)15-9-5-2-6-10-15)17(21)18-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-12H2,(H,18,21)/t13-/m0/s1
AuxInfo	1/1/N:1,10,2,3,11,12,4,5,13,14,9,15,16,6,17,7,8,19,18,20,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s10;s10;s11;s12;;s8s9s15;s13s14;s7s15s17;s6s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;/rC:5.9638,-1.9488,0;5.659,-.9963,0;5.2956,-2.6928,0;4.6761,-.7857,0;4.3127,-2.4822,0;3.998,-1.5276,0;-.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;6.4527,-2.0535,0;5.9947,-.6258,0;5.45,-3.1684,0;4.5238,-.3095,0;3.9786,-2.8543,0;.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	DB07155
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07155.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07155.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07155.sdf