CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02578_p7 (2856)

Formula C₁₅H₂₅N₄O₇

MW 373.39

InChIKey RALBRZJHHGWNNU-LEJSDZONNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.65

logP -1.3752

PSA 189.54

MR 90.7328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.93096

PM7_Total_Energy_ev -4995.79282

PM7_Electronic_Energy_ev -41317.26901

PM7_Dipole_Debye 9.67213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.196

PM7_LUMO_Energy_ev 3.012

PM7_COSMO_Area_square_ang 349.75

PM7_COSMO_Volue_cubic_ang 438.99

PM7_Electron_Affinity_ev -3.012

PM7_Ionization_Energy_ev 5.196

PM7_Energy_Gap_ev 8.208

PM7_Global_Hardness_ev 4.104

PM7_Global_Softness_ev 0.24366471734892786

PM7_Chemical_Potential_ev -1.092

PM7_Electronigativity_ev 1.092

PM7_Back_Donation_Energy_ev -1.026

PM7_Electrophilicity_ev 0.14528070175438595

OPENEYE_Name (2~{S})-2-[(2-azaniumylacetyl)amino]-7-[[(1~{R})-2-[[(1~{R})-1-carboxylatoethyl]amino]-1-methyl-2-oxo-ethyl]amino]-7-oxo-heptanoate

SMILES C(=O)(CCCCC(C(=O)[O-])NC(=O)C[NH3+])NC(C(=O)NC(C(=O)[O-])C)C

Canonical_SMILES [NH3+]CC(=O)N[C@H](C(=O)O)CCCCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C

InChI 1/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)/p-1/fC15H25N4O7/h16-19H/q-1

InChI_3D 1S/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)/p+1/t8-,9-,10+/m1/s1

AuxInfo 1/1/N:6,7,11,10,12,8,9,13,14,15,1,2,3,4,5,16,17,19,18,20,21,22,23,25,24,26/E:(23,24)(25,26)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCN+NNNOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;s10;s11;s3s6;s4s7;s5s12;s9;s1s13;s2s15;s3s14;d1;d2;d3;d4;d5;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s18;s19;s16;/rC:;-4,-5.1962,0;-.866,2.2321,0;-1.232,4.5981,0;-1.634,-4.8301,0;.866,1.2321,0;-2.2321,2.866,0;-.5,-.866,0;-4.5,-6.0622,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;0,1.7321,0;-1.7321,3.7321,0;-2.5,-4.3301,0;-5,-6.9282,0;-.5,.866,0;-3,-5.1962,0;-.866,3.2321,0;1,0,0;-4.5,-4.3301,0;-1.7321,1.7321,0;-.2321,4.5981,0;-.7679,-4.3301,0;-1.732,5.4641,0;-1.634,-5.8301,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-2.6651,3.116,0;-2.4821,2.433,0;-1.799,2.616,0;-.933,-.616,0;-.067,-1.116,0;-4.933,-5.8122,0;-4.067,-6.3122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.25,2.1651,0;-2.1651,3.9821,0;-2.933,-4.0801,0;-5.433,-6.6782,0;-4.567,-7.1782,0;-1,.866,0;-2.75,-5.6292,0;-.433,3.4821,0;-5.25,-7.3612,0;

Duplicates DB02578_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02578_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02578_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02578_p7.sdf

Formula	C₁₅H₂₅N₄O₇
MW	373.39
InChIKey	RALBRZJHHGWNNU-LEJSDZONNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.65
logP	-1.3752
PSA	189.54
MR	90.7328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.93096
PM7_Total_Energy_ev	-4995.79282
PM7_Electronic_Energy_ev	-41317.26901
PM7_Dipole_Debye	9.67213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.196
PM7_LUMO_Energy_ev	3.012
PM7_COSMO_Area_square_ang	349.75
PM7_COSMO_Volue_cubic_ang	438.99
PM7_Electron_Affinity_ev	-3.012
PM7_Ionization_Energy_ev	5.196
PM7_Energy_Gap_ev	8.208
PM7_Global_Hardness_ev	4.104
PM7_Global_Softness_ev	0.24366471734892786
PM7_Chemical_Potential_ev	-1.092
PM7_Electronigativity_ev	1.092
PM7_Back_Donation_Energy_ev	-1.026
PM7_Electrophilicity_ev	0.14528070175438595
OPENEYE_Name	(2~{S})-2-[(2-azaniumylacetyl)amino]-7-[[(1~{R})-2-[[(1~{R})-1-carboxylatoethyl]amino]-1-methyl-2-oxo-ethyl]amino]-7-oxo-heptanoate
SMILES	C(=O)(CCCCC(C(=O)[O-])NC(=O)C[NH3+])NC(C(=O)NC(C(=O)[O-])C)C
Canonical_SMILES	[NH3+]CC(=O)N[C@H](C(=O)O)CCCCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C
InChI	1/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)/p-1/fC15H25N4O7/h16-19H/q-1
InChI_3D	1S/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)/p+1/t8-,9-,10+/m1/s1
AuxInfo	1/1/N:6,7,11,10,12,8,9,13,14,15,1,2,3,4,5,16,17,19,18,20,21,22,23,25,24,26/E:(23,24)(25,26)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCN+NNNOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s8;s10;s11;s3s6;s4s7;s5s12;s9;s1s13;s2s15;s3s14;d1;d2;d3;d4;d5;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s18;s19;s16;/rC:;-4,-5.1962,0;-.866,2.2321,0;-1.232,4.5981,0;-1.634,-4.8301,0;.866,1.2321,0;-2.2321,2.866,0;-.5,-.866,0;-4.5,-6.0622,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;0,1.7321,0;-1.7321,3.7321,0;-2.5,-4.3301,0;-5,-6.9282,0;-.5,.866,0;-3,-5.1962,0;-.866,3.2321,0;1,0,0;-4.5,-4.3301,0;-1.7321,1.7321,0;-.2321,4.5981,0;-.7679,-4.3301,0;-1.732,5.4641,0;-1.634,-5.8301,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-2.6651,3.116,0;-2.4821,2.433,0;-1.799,2.616,0;-.933,-.616,0;-.067,-1.116,0;-4.933,-5.8122,0;-4.067,-6.3122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.25,2.1651,0;-2.1651,3.9821,0;-2.933,-4.0801,0;-5.433,-6.6782,0;-4.567,-7.1782,0;-1,.866,0;-2.75,-5.6292,0;-.433,3.4821,0;-5.25,-7.3612,0;
Duplicates	DB02578_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02578_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02578_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02578_p7.sdf