CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07192 (6583)

Formula C₁₇H₂₁BrN₂O₂

MW 365.27

InChIKey MVPIURCUINFSAB-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

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 2.99

logP 3.5797

PSA 49.41

MR 94.5007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.48458

PM7_Total_Energy_ev -3558.00413

PM7_Electronic_Energy_ev -26691.59271

PM7_Dipole_Debye 4.25902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.259

PM7_LUMO_Energy_ev -0.427

PM7_COSMO_Area_square_ang 342.45

PM7_COSMO_Volue_cubic_ang 389.68

PM7_Electron_Affinity_ev 0.427

PM7_Ionization_Energy_ev 9.259

PM7_Energy_Gap_ev 8.832

PM7_Global_Hardness_ev 4.416

PM7_Global_Softness_ev 0.22644927536231885

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.104

PM7_Electrophilicity_ev 2.6556441349637683

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

SMILES c1cc(cc(c1)Br)NC(=O)C2CC(=O)N(C2)C3CCCCC3

Canonical_SMILES O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cccc(c1)Br

InChI 1/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/f/h19H

InChI_3D 1S/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/t12-/m0/s1

AuxInfo 1/1/N:10,11,12,1,3,2,13,14,9,4,15,16,6,5,17,7,8,22,19,18,20,21/E:(2,3)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;;s10;s10;s11;s12;;s8s9s15;s13s14;s7s15s17;s5s8;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;/rC:5.2838,-2.6925,0;4.3068,-2.4788,0;5.9587,-1.9476,0;4.6729,-.7827,0;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;.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;3.9711,-2.8493,0;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;2.685,-1.6892,0;

Duplicates DB07192

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07192.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07192.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07192.sdf

Formula	C₁₇H₂₁BrN₂O₂
MW	365.27
InChIKey	MVPIURCUINFSAB-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
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	2.99
logP	3.5797
PSA	49.41
MR	94.5007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.48458
PM7_Total_Energy_ev	-3558.00413
PM7_Electronic_Energy_ev	-26691.59271
PM7_Dipole_Debye	4.25902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.259
PM7_LUMO_Energy_ev	-0.427
PM7_COSMO_Area_square_ang	342.45
PM7_COSMO_Volue_cubic_ang	389.68
PM7_Electron_Affinity_ev	0.427
PM7_Ionization_Energy_ev	9.259
PM7_Energy_Gap_ev	8.832
PM7_Global_Hardness_ev	4.416
PM7_Global_Softness_ev	0.22644927536231885
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.104
PM7_Electrophilicity_ev	2.6556441349637683
OPENEYE_Name	(3~{S})-~{N}-(3-bromophenyl)-1-cyclohexyl-5-oxo-pyrrolidine-3-carboxamide
SMILES	c1cc(cc(c1)Br)NC(=O)C2CC(=O)N(C2)C3CCCCC3
Canonical_SMILES	O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cccc(c1)Br
InChI	1/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/f/h19H
InChI_3D	1S/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/t12-/m0/s1
AuxInfo	1/1/N:10,11,12,1,3,2,13,14,9,4,15,16,6,5,17,7,8,22,19,18,20,21/E:(2,3)(7,8)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNOOBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;;s10;s10;s11;s12;;s8s9s15;s13s14;s7s15s17;s5s8;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s19;/rC:5.2838,-2.6925,0;4.3068,-2.4788,0;5.9587,-1.9476,0;4.6729,-.7827,0;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;.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;3.9711,-2.8493,0;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;2.685,-1.6892,0;
Duplicates	DB07192
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07192.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07192.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07192.sdf