CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06868 (6188)

Formula C₁₈H₂₅ClN₂O₂

MW 336.86

InChIKey PQUULPKGCNPPBX-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

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 3.48

logP 3.7122

PSA 49.41

MR 97.1937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.78754

PM7_Total_Energy_ev -3779.65866

PM7_Electronic_Energy_ev -29430.7078

PM7_Dipole_Debye 6.08461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.458

PM7_LUMO_Energy_ev -0.103

PM7_COSMO_Area_square_ang 373.73

PM7_COSMO_Volue_cubic_ang 417.8

PM7_Electron_Affinity_ev 0.103

PM7_Ionization_Energy_ev 9.458

PM7_Energy_Gap_ev 9.355

PM7_Global_Hardness_ev 4.6775

PM7_Global_Softness_ev 0.21378941742383753

PM7_Chemical_Potential_ev -4.7805

PM7_Electronigativity_ev 4.7805

PM7_Back_Donation_Energy_ev -1.169375

PM7_Electrophilicity_ev 2.4428840459647247

OPENEYE_Name (2~{S})-~{N}-[(3-chlorophenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide

SMILES c1cc(cc(c1)Cl)CNC(=O)C2CCCN2C(=O)CCC(C)C

Canonical_SMILES CC(CCC(=O)N1CCC[C@H]1C(=O)NCc1cccc(c1)Cl)C

InChI 1/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/f/h20H

InChI_3D 1S/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/t16-/m0/s1

AuxInfo 1/1/N:13,14,1,9,2,3,10,17,16,11,4,15,18,5,6,12,8,7,23,20,19,22,21/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s7s10;;;s5;s8;s16;s13s14s17;s8s11s12;s7s15;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:5.3153,-.7838,0;4.8124,.0806,0;4.813,-1.6545,0;3.3101,-.7876,0;3.8124,.0831,0;3.8079,-1.6608,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.6036,5.6554,0;-2.969,5.2873,0;3.3133,.9497,0;-.3687,3.7913,0;-1.2355,4.2899,0;-2.1022,4.7886,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;3.3082,-2.5271,0;5.8153,-.7829,0;5.0622,.5137,0;5.0644,-2.0867,0;2.8101,-.7863,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.1702,5.4061,0;-2.037,5.9048,0;-1.3542,6.0888,0;-2.7197,5.7207,0;-3.2184,4.8539,0;-3.4024,5.5366,0;2.88,.7001,0;3.7466,1.1992,0;-.1193,4.2247,0;-.618,3.3579,0;-.9861,4.7233,0;-1.4848,3.8566,0;-2.3516,4.3552,0;3.0647,2.249,0;

Duplicates DB06868

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06868.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06868.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06868.sdf

Formula	C₁₈H₂₅ClN₂O₂
MW	336.86
InChIKey	PQUULPKGCNPPBX-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
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	3.48
logP	3.7122
PSA	49.41
MR	97.1937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.78754
PM7_Total_Energy_ev	-3779.65866
PM7_Electronic_Energy_ev	-29430.7078
PM7_Dipole_Debye	6.08461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.458
PM7_LUMO_Energy_ev	-0.103
PM7_COSMO_Area_square_ang	373.73
PM7_COSMO_Volue_cubic_ang	417.8
PM7_Electron_Affinity_ev	0.103
PM7_Ionization_Energy_ev	9.458
PM7_Energy_Gap_ev	9.355
PM7_Global_Hardness_ev	4.6775
PM7_Global_Softness_ev	0.21378941742383753
PM7_Chemical_Potential_ev	-4.7805
PM7_Electronigativity_ev	4.7805
PM7_Back_Donation_Energy_ev	-1.169375
PM7_Electrophilicity_ev	2.4428840459647247
OPENEYE_Name	(2~{S})-~{N}-[(3-chlorophenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide
SMILES	c1cc(cc(c1)Cl)CNC(=O)C2CCCN2C(=O)CCC(C)C
Canonical_SMILES	CC(CCC(=O)N1CCC[C@H]1C(=O)NCc1cccc(c1)Cl)C
InChI	1/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/f/h20H
InChI_3D	1S/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/t16-/m0/s1
AuxInfo	1/1/N:13,14,1,9,2,3,10,17,16,11,4,15,18,5,6,12,8,7,23,20,19,22,21/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s7s10;;;s5;s8;s16;s13s14s17;s8s11s12;s7s15;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;/rC:5.3153,-.7838,0;4.8124,.0806,0;4.813,-1.6545,0;3.3101,-.7876,0;3.8124,.0831,0;3.8079,-1.6608,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.6036,5.6554,0;-2.969,5.2873,0;3.3133,.9497,0;-.3687,3.7913,0;-1.2355,4.2899,0;-2.1022,4.7886,0;.5008,1.5426,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;3.3082,-2.5271,0;5.8153,-.7829,0;5.0622,.5137,0;5.0644,-2.0867,0;2.8101,-.7863,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.1702,5.4061,0;-2.037,5.9048,0;-1.3542,6.0888,0;-2.7197,5.7207,0;-3.2184,4.8539,0;-3.4024,5.5366,0;2.88,.7001,0;3.7466,1.1992,0;-.1193,4.2247,0;-.618,3.3579,0;-.9861,4.7233,0;-1.4848,3.8566,0;-2.3516,4.3552,0;3.0647,2.249,0;
Duplicates	DB06868
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06868.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06868.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06868.sdf