CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06614_s0_p0 (5953)

Formula C₁₅H₂₈N₄O₄

MW 328.41

InChIKey XRQDFNLINLXZLB-HYPWLNKMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -0.85

logP 1.4424

PSA 148.53

MR 87.1401

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.90503

PM7_Total_Energy_ev -4147.58023

PM7_Electronic_Energy_ev -34756.63096

PM7_Dipole_Debye 5.93951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev 0.925

PM7_COSMO_Area_square_ang 335.31

PM7_COSMO_Volue_cubic_ang 417.38

PM7_Electron_Affinity_ev -0.925

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 10.011

PM7_Global_Hardness_ev 5.0055

PM7_Global_Softness_ev 0.1997802417340925

PM7_Chemical_Potential_ev -4.0805

PM7_Electronigativity_ev 4.0805

PM7_Back_Donation_Energy_ev -1.251375

PM7_Electrophilicity_ev 1.6632184846668665

OPENEYE_Name (1~{S},2~{R},3~{R},4~{R})-3-[(1~{R})-1-acetamido-2-ethyl-butyl]-4-guanidino-2-hydroxy-cyclopentanecarboxylic acid

SMILES C(=O)(C1CC(C(C1O)C(C(CC)CC)NC(=O)C)NC(=N)N)O

Canonical_SMILES CCC([C@H]([C@H]1[C@H](NC(=N)N)C[C@@H]([C@@H]1O)C(=O)O)NC(=O)C)CC

InChI 1/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/f/h16,18-19,22H,17H2

InChI_3D 1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12+,13-/m0/s1

AuxInfo 1/1/N:10,11,9,12,13,4,2,15,5,7,6,14,8,1,3,16,17,18,19,21,23,20,22/E:(1,2)(4,5)(16,17)(22,23)/F:10,11,9,12,13,4,2,15,5,7,6,14,8,1,3,16,17,18,19,21,23,22,20/E:(1,2)(4,5)/rA:51cCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;;s4s6;s5s6;s2;;;s10;s11;s6;s12s13s14;w3;s3;s2s14;s3s7;d1;d2;s1;s8;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s18;s19;s22;s23;/rC:-.82,-1.7406,0;-.6398,3.9327,0;2.1882,2.4656,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;.1019,4.6035,0;-3.3256,1.6845,0;-3.1836,4.5094,0;-2.5839,2.3553,0;-2.5129,3.7677,0;-1.1714,2.2843,0;-1.8422,3.026,0;2.6874,1.599,0;2.6891,3.3311,0;-.4297,2.955,0;1.1882,2.4666,0;-1.6296,-2.3276,0;-1.5915,4.2397,0;.0932,-2.1481,0;-2.9071,.2411,0;.4889,-.1047,0;-.0526,-.4972,0;-1.4907,-.1031,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;-.2334,4.9743,0;.4373,4.2326,0;.4728,4.9388,0;-2.9902,1.3137,0;-3.6609,2.0554,0;-3.6964,1.3492,0;-3.5545,4.174,0;-2.8128,4.8448,0;-3.519,4.8802,0;-2.9192,2.7261,0;-2.2485,1.9844,0;-2.1421,4.1031,0;-2.8838,3.4323,0;-1.5423,1.9489,0;-1.4713,3.3614,0;3.1874,1.5985,0;2.4395,3.7643,0;3.1891,3.3306,0;.0461,2.8016,0;.9387,2.8998,0;.145,-2.6454,0;-2.9596,-.2561,0;

Duplicates DB06614_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06614_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06614_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06614_s0_p0.sdf

Formula	C₁₅H₂₈N₄O₄
MW	328.41
InChIKey	XRQDFNLINLXZLB-HYPWLNKMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-0.85
logP	1.4424
PSA	148.53
MR	87.1401
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.90503
PM7_Total_Energy_ev	-4147.58023
PM7_Electronic_Energy_ev	-34756.63096
PM7_Dipole_Debye	5.93951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	0.925
PM7_COSMO_Area_square_ang	335.31
PM7_COSMO_Volue_cubic_ang	417.38
PM7_Electron_Affinity_ev	-0.925
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	10.011
PM7_Global_Hardness_ev	5.0055
PM7_Global_Softness_ev	0.1997802417340925
PM7_Chemical_Potential_ev	-4.0805
PM7_Electronigativity_ev	4.0805
PM7_Back_Donation_Energy_ev	-1.251375
PM7_Electrophilicity_ev	1.6632184846668665
OPENEYE_Name	(1~{S},2~{R},3~{R},4~{R})-3-[(1~{R})-1-acetamido-2-ethyl-butyl]-4-guanidino-2-hydroxy-cyclopentanecarboxylic acid
SMILES	C(=O)(C1CC(C(C1O)C(C(CC)CC)NC(=O)C)NC(=N)N)O
Canonical_SMILES	CCC([C@H]([C@H]1[C@H](NC(=N)N)C[C@@H]([C@@H]1O)C(=O)O)NC(=O)C)CC
InChI	1/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/f/h16,18-19,22H,17H2
InChI_3D	1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12+,13-/m0/s1
AuxInfo	1/1/N:10,11,9,12,13,4,2,15,5,7,6,14,8,1,3,16,17,18,19,21,23,20,22/E:(1,2)(4,5)(16,17)(22,23)/F:10,11,9,12,13,4,2,15,5,7,6,14,8,1,3,16,17,18,19,21,23,22,20/E:(1,2)(4,5)/rA:51cCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;;s4s6;s5s6;s2;;;s10;s11;s6;s12s13s14;w3;s3;s2s14;s3s7;d1;d2;s1;s8;s4;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s18;s19;s22;s23;/rC:-.82,-1.7406,0;-.6398,3.9327,0;2.1882,2.4656,0;;-1.0014,0,0;-.5007,1.5426,0;.3117,.9519,0;-1.3079,.9519,0;.1019,4.6035,0;-3.3256,1.6845,0;-3.1836,4.5094,0;-2.5839,2.3553,0;-2.5129,3.7677,0;-1.1714,2.2843,0;-1.8422,3.026,0;2.6874,1.599,0;2.6891,3.3311,0;-.4297,2.955,0;1.1882,2.4666,0;-1.6296,-2.3276,0;-1.5915,4.2397,0;.0932,-2.1481,0;-2.9071,.2411,0;.4889,-.1047,0;-.0526,-.4972,0;-1.4907,-.1031,0;-.1665,1.9145,0;.7681,.7478,0;-1.5585,1.3846,0;-.2334,4.9743,0;.4373,4.2326,0;.4728,4.9388,0;-2.9902,1.3137,0;-3.6609,2.0554,0;-3.6964,1.3492,0;-3.5545,4.174,0;-2.8128,4.8448,0;-3.519,4.8802,0;-2.9192,2.7261,0;-2.2485,1.9844,0;-2.1421,4.1031,0;-2.8838,3.4323,0;-1.5423,1.9489,0;-1.4713,3.3614,0;3.1874,1.5985,0;2.4395,3.7643,0;3.1891,3.3306,0;.0461,2.8016,0;.9387,2.8998,0;.145,-2.6454,0;-2.9596,-.2561,0;
Duplicates	DB06614_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06614_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06614_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06614_s0_p0.sdf