CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06911_p0 (6238)

Formula C₁₈H₂₆ClN₃O₂

MW 351.88

InChIKey FHVBVJXZKNCSLP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

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 2.65

logP 3.3497

PSA 75.43

MR 99.9011

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.58775

PM7_Total_Energy_ev -3979.11376

PM7_Electronic_Energy_ev -32349.81207

PM7_Dipole_Debye 4.10031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.534

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 373.47

PM7_COSMO_Volue_cubic_ang 436.82

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 9.534

PM7_Energy_Gap_ev 9.388

PM7_Global_Hardness_ev 4.694

PM7_Global_Softness_ev 0.21303792074989347

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -1.1735

PM7_Electrophilicity_ev 2.495270558159352

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

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

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

InChI 1/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/f/h21H

InChI_3D 1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1

AuxInfo 1/1/N:13,14,1,9,2,3,10,11,16,4,15,18,5,6,17,12,7,8,24,20,21,19,22,23/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s7s10;;;s5;;s8s16;s13s14s16;s8s11s12;s17;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;s18;s20;s20;s21;/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;-1.2355,4.2899,0;-.3687,3.7913,0;-2.1022,4.7886,0;.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;-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;-.9861,4.7233,0;-1.4848,3.8566,0;-.618,3.3579,0;-2.3516,4.3552,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;

Duplicates DB06911_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06911_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06911_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06911_p0.sdf

Formula	C₁₈H₂₆ClN₃O₂
MW	351.88
InChIKey	FHVBVJXZKNCSLP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
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	2.65
logP	3.3497
PSA	75.43
MR	99.9011
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.58775
PM7_Total_Energy_ev	-3979.11376
PM7_Electronic_Energy_ev	-32349.81207
PM7_Dipole_Debye	4.10031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.534
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	373.47
PM7_COSMO_Volue_cubic_ang	436.82
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	9.534
PM7_Energy_Gap_ev	9.388
PM7_Global_Hardness_ev	4.694
PM7_Global_Softness_ev	0.21303792074989347
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-1.1735
PM7_Electrophilicity_ev	2.495270558159352
OPENEYE_Name	(2~{S})-1-[(2~{R})-2-amino-4-methyl-pentanoyl]-~{N}-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc(c1)Cl)CNC(=O)C2CCCN2C(=O)C(CC(C)C)N
Canonical_SMILES	CC(C[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(c1)Cl)N)C
InChI	1/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/f/h21H
InChI_3D	1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
AuxInfo	1/1/N:13,14,1,9,2,3,10,11,16,4,15,18,5,6,17,12,7,8,24,20,21,19,22,23/E:(1,2)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;s7s10;;;s5;;s8s16;s13s14s16;s8s11s12;s17;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;s18;s20;s20;s21;/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;-1.2355,4.2899,0;-.3687,3.7913,0;-2.1022,4.7886,0;.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;-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;-.9861,4.7233,0;-1.4848,3.8566,0;-.618,3.3579,0;-2.3516,4.3552,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;
Duplicates	DB06911_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06911_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06911_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06911_p0.sdf