CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06919_p0 (6246)

Formula C₂₁H₂₄ClN₃O₂

MW 385.89

InChIKey CJHLRGCXPGIPCB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

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 2.78

logP 3.5463

PSA 75.43

MR 109.967

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.88922

PM7_Total_Energy_ev -4319.96173

PM7_Electronic_Energy_ev -36437.00329

PM7_Dipole_Debye 3.90232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -0.145

PM7_COSMO_Area_square_ang 388.39

PM7_COSMO_Volue_cubic_ang 470.97

PM7_Electron_Affinity_ev 0.145

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 9.384

PM7_Global_Hardness_ev 4.692

PM7_Global_Softness_ev 0.21312872975277067

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -1.173

PM7_Electrophilicity_ev 2.493240515771526

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

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cccc(c3)Cl)N

Canonical_SMILES Clc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N

InChI 1/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/f/h24H

InChI_3D 1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1

AuxInfo 1/1/N:1,2,3,4,15,5,6,7,8,16,17,9,19,20,10,11,12,21,18,13,14,27,23,24,22,25,26/E:(2,3)(6,7)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;s15;s15;s13s16;s10;s11;s14s19;s14s17s18;s21;s13s20;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s23;s23;s24;/rC:-3.8448,5.7912,0;-3.8462,4.7911,0;-2.981,6.295,0;5.3153,-.7838,0;-2.9749,4.2899,0;-2.1097,5.7937,0;4.8124,.0806,0;4.813,-1.6545,0;3.3101,-.7876,0;-2.1022,4.7886,0;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;-1.2355,4.2899,0;3.3133,.9497,0;-.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;-4.2782,6.0405,0;-4.2792,4.5411,0;-2.9825,6.795,0;5.8153,-.7829,0;-2.9756,3.7899,0;-1.6778,6.0457,0;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;-1.4848,3.8566,0;-.9861,4.7233,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;

Duplicates DB06919_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06919_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06919_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06919_p0.sdf

Formula	C₂₁H₂₄ClN₃O₂
MW	385.89
InChIKey	CJHLRGCXPGIPCB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
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	2.78
logP	3.5463
PSA	75.43
MR	109.967
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.88922
PM7_Total_Energy_ev	-4319.96173
PM7_Electronic_Energy_ev	-36437.00329
PM7_Dipole_Debye	3.90232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-0.145
PM7_COSMO_Area_square_ang	388.39
PM7_COSMO_Volue_cubic_ang	470.97
PM7_Electron_Affinity_ev	0.145
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	9.384
PM7_Global_Hardness_ev	4.692
PM7_Global_Softness_ev	0.21312872975277067
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-1.173
PM7_Electrophilicity_ev	2.493240515771526
OPENEYE_Name	(2~{S})-1-[(2~{R})-2-amino-3-phenyl-propanoyl]-~{N}-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cccc(c3)Cl)N
Canonical_SMILES	Clc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N
InChI	1/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/f/h24H
InChI_3D	1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
AuxInfo	1/1/N:1,2,3,4,15,5,6,7,8,16,17,9,19,20,10,11,12,21,18,13,14,27,23,24,22,25,26/E:(2,3)(6,7)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;s15;s15;s13s16;s10;s11;s14s19;s14s17s18;s21;s13s20;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s23;s23;s24;/rC:-3.8448,5.7912,0;-3.8462,4.7911,0;-2.981,6.295,0;5.3153,-.7838,0;-2.9749,4.2899,0;-2.1097,5.7937,0;4.8124,.0806,0;4.813,-1.6545,0;3.3101,-.7876,0;-2.1022,4.7886,0;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;-1.2355,4.2899,0;3.3133,.9497,0;-.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;-4.2782,6.0405,0;-4.2792,4.5411,0;-2.9825,6.795,0;5.8153,-.7829,0;-2.9756,3.7899,0;-1.6778,6.0457,0;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;-1.4848,3.8566,0;-.9861,4.7233,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;
Duplicates	DB06919_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06919_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06919_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06919_p0.sdf