CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06878_p0 (6201)

Formula C₁₆H₂₂ClN₃O₂

MW 323.82

InChIKey OTYYXGRJXJFTCD-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.7136

PSA 75.43

MR 90.2871

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.26767

PM7_Total_Energy_ev -3679.08371

PM7_Electronic_Energy_ev -27710.47345

PM7_Dipole_Debye 4.43666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 345

PM7_COSMO_Volue_cubic_ang 395.22

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 9.009

PM7_Global_Hardness_ev 4.5045

PM7_Global_Softness_ev 0.22200022200022201

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.126125

PM7_Electrophilicity_ev 2.6439427516927516

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

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

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

InChI 1/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14+/m1/s1

AuxInfo 1/1/N:13,15,1,9,2,3,10,11,4,14,5,6,16,12,7,8,22,18,19,17,20,21/F:m/rA:44cCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s7s10;;s5;s13;s8s15;s8s11s12;s16;s7s14;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;/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;-2.1022,4.7886,0;3.3133,.9497,0;-1.2355,4.2899,0;-.3687,3.7913,0;.5008,1.5426,0;.13,4.6581,0;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;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;2.88,.7001,0;3.7466,1.1992,0;-.9861,4.7233,0;-1.4848,3.8566,0;-.618,3.3579,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;

Duplicates DB06878_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06878_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06878_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06878_p0.sdf

Formula	C₁₆H₂₂ClN₃O₂
MW	323.82
InChIKey	OTYYXGRJXJFTCD-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.7136
PSA	75.43
MR	90.2871
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.26767
PM7_Total_Energy_ev	-3679.08371
PM7_Electronic_Energy_ev	-27710.47345
PM7_Dipole_Debye	4.43666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	345
PM7_COSMO_Volue_cubic_ang	395.22
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	9.009
PM7_Global_Hardness_ev	4.5045
PM7_Global_Softness_ev	0.22200022200022201
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.126125
PM7_Electrophilicity_ev	2.6439427516927516
OPENEYE_Name	(2~{S})-1-[(2~{R})-2-aminobutanoyl]-~{N}-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc(c1)Cl)CNC(=O)C2CCCN2C(=O)C(CC)N
Canonical_SMILES	CC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(c1)Cl)N
InChI	1/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14+/m1/s1
AuxInfo	1/1/N:13,15,1,9,2,3,10,11,4,14,5,6,16,12,7,8,22,18,19,17,20,21/F:m/rA:44cCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s7s10;;s5;s13;s8s15;s8s11s12;s16;s7s14;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s18;s18;s19;/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;-2.1022,4.7886,0;3.3133,.9497,0;-1.2355,4.2899,0;-.3687,3.7913,0;.5008,1.5426,0;.13,4.6581,0;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;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;2.88,.7001,0;3.7466,1.1992,0;-.9861,4.7233,0;-1.4848,3.8566,0;-.618,3.3579,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;
Duplicates	DB06878_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06878_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06878_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06878_p0.sdf