CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06614_s0_p7 (5954)

Formula C₁₅H₂₈N₄O₄

MW 328.41

InChIKey XRQDFNLINLXZLB-UKHBUWOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 52

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 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 1.6566

PSA 150.7

MR 88.1028

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.86873

PM7_Total_Energy_ev -4147.44125

PM7_Electronic_Energy_ev -34993.69446

PM7_Dipole_Debye 9.50556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 332.55

PM7_COSMO_Volue_cubic_ang 409.89

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 2.939237567244471

OPENEYE_Name (1~{S},2~{R},3~{R},4~{R})-3-[(1~{R})-1-acetamido-2-ethyl-butyl]-4-[[amino(azaniumylidene)methyl]amino]-2-hydroxy-cyclopentanecarboxylate

SMILES C(=O)(C1CC(C(C1O)C(C(CC)CC)NC(=O)C)NC(=[NH2+])N)[O-]

Canonical_SMILES CCC([C@H]([C@H]1[C@H](NC(=[NH2])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/h18-19H,16-17H2

InChI_3D 1S/C15H29N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,19,21H,4-6,16-17H2,1-3H3,(H,18,20)(H,22,23)/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:m/E:m/rA:51cCCCCCCCCCCCCCCCN+NNNOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;;s4s6;s5s6;s2;;;s10;s11;s6;s12s13s14;d3;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;s23;s16;/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;2.4369,1.1663,0;2.4395,3.7643,0;3.1891,3.3306,0;.0461,2.8016,0;.9387,2.8998,0;-2.9596,-.2561,0;3.1874,1.5985,0;

Duplicates DB06614_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06614_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06614_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06614_s0_p7.sdf

Formula	C₁₅H₂₈N₄O₄
MW	328.41
InChIKey	XRQDFNLINLXZLB-UKHBUWOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	52
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	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	1.6566
PSA	150.7
MR	88.1028
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.86873
PM7_Total_Energy_ev	-4147.44125
PM7_Electronic_Energy_ev	-34993.69446
PM7_Dipole_Debye	9.50556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	332.55
PM7_COSMO_Volue_cubic_ang	409.89
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	2.939237567244471
OPENEYE_Name	(1~{S},2~{R},3~{R},4~{R})-3-[(1~{R})-1-acetamido-2-ethyl-butyl]-4-[[amino(azaniumylidene)methyl]amino]-2-hydroxy-cyclopentanecarboxylate
SMILES	C(=O)(C1CC(C(C1O)C(C(CC)CC)NC(=O)C)NC(=[NH2+])N)[O-]
Canonical_SMILES	CCC([C@H]([C@H]1[C@H](NC(=[NH2])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/h18-19H,16-17H2
InChI_3D	1S/C15H29N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,19,21H,4-6,16-17H2,1-3H3,(H,18,20)(H,22,23)/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:m/E:m/rA:51cCCCCCCCCCCCCCCCN+NNNOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;;s4s6;s5s6;s2;;;s10;s11;s6;s12s13s14;d3;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;s23;s16;/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;2.4369,1.1663,0;2.4395,3.7643,0;3.1891,3.3306,0;.0461,2.8016,0;.9387,2.8998,0;-2.9596,-.2561,0;3.1874,1.5985,0;
Duplicates	DB06614_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06614_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06614_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06614_s0_p7.sdf