CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02578_p0 (2855)

Formula C₁₅H₂₆N₄O₇

MW 374.39

InChIKey RALBRZJHHGWNNU-RXFMGKMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -5.07

logP 0.0419

PSA 187.92

MR 89.4751

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.91836

PM7_Total_Energy_ev -5008.10893

PM7_Electronic_Energy_ev -40510.60599

PM7_Dipole_Debye 5.81743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.869

PM7_LUMO_Energy_ev 0.137

PM7_COSMO_Area_square_ang 373.54

PM7_COSMO_Volue_cubic_ang 459.94

PM7_Electron_Affinity_ev -0.137

PM7_Ionization_Energy_ev 9.869

PM7_Energy_Gap_ev 10.006

PM7_Global_Hardness_ev 5.003

PM7_Global_Softness_ev 0.19988007195682592

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -1.25075

PM7_Electrophilicity_ev 2.3663757745352787

OPENEYE_Name (2~{S})-2-[(2-aminoacetyl)amino]-7-[[(1~{R})-2-[[(1~{R})-1-carboxyethyl]amino]-1-methyl-2-oxo-ethyl]amino]-7-oxo-heptanoic acid

SMILES C(=O)(CCCCC(C(=O)O)NC(=O)CN)NC(C(=O)NC(C(=O)O)C)C

Canonical_SMILES NCC(=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)/f/h17-19,23,25H

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)/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:6,7,11,10,12,8,9,13,14,15,1,2,3,4,5,16,17,19,18,20,21,22,25,23,26,24/rA:52cCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;/rC:;-2.866,-4.6962,0;-.866,2.2321,0;-1.232,4.5981,0;-3.7321,-2.4641,0;.866,1.2321,0;-2.2321,2.866,0;-.5,-.866,0;-3.366,-5.5622,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;0,1.7321,0;-1.7321,3.7321,0;-2.866,-2.9641,0;-3.866,-6.4282,0;-.5,.866,0;-3.366,-3.8301,0;-.866,3.2321,0;1,0,0;-1.866,-4.6962,0;-1.7321,1.7321,0;-.2321,4.5981,0;-4.5981,-2.9641,0;-1.732,5.4641,0;-3.7321,-1.4641,0;.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;-.067,-1.116,0;-.933,-.616,0;-3.799,-5.3122,0;-2.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.25,-3.8971,0;.25,2.1651,0;-2.1651,3.9821,0;-2.616,-2.5311,0;-4.366,-6.4282,0;-3.616,-6.8612,0;-1,.866,0;-3.866,-3.8301,0;-.433,3.4821,0;-1.482,5.8971,0;-4.1651,-1.2141,0;

Duplicates DB02578_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02578_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02578_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02578_p0.sdf

Formula	C₁₅H₂₆N₄O₇
MW	374.39
InChIKey	RALBRZJHHGWNNU-RXFMGKMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-5.07
logP	0.0419
PSA	187.92
MR	89.4751
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.91836
PM7_Total_Energy_ev	-5008.10893
PM7_Electronic_Energy_ev	-40510.60599
PM7_Dipole_Debye	5.81743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.869
PM7_LUMO_Energy_ev	0.137
PM7_COSMO_Area_square_ang	373.54
PM7_COSMO_Volue_cubic_ang	459.94
PM7_Electron_Affinity_ev	-0.137
PM7_Ionization_Energy_ev	9.869
PM7_Energy_Gap_ev	10.006
PM7_Global_Hardness_ev	5.003
PM7_Global_Softness_ev	0.19988007195682592
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-1.25075
PM7_Electrophilicity_ev	2.3663757745352787
OPENEYE_Name	(2~{S})-2-[(2-aminoacetyl)amino]-7-[[(1~{R})-2-[[(1~{R})-1-carboxyethyl]amino]-1-methyl-2-oxo-ethyl]amino]-7-oxo-heptanoic acid
SMILES	C(=O)(CCCCC(C(=O)O)NC(=O)CN)NC(C(=O)NC(C(=O)O)C)C
Canonical_SMILES	NCC(=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)/f/h17-19,23,25H
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)/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:6,7,11,10,12,8,9,13,14,15,1,2,3,4,5,16,17,19,18,20,21,22,25,23,26,24/rA:52cCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;/rC:;-2.866,-4.6962,0;-.866,2.2321,0;-1.232,4.5981,0;-3.7321,-2.4641,0;.866,1.2321,0;-2.2321,2.866,0;-.5,-.866,0;-3.366,-5.5622,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;0,1.7321,0;-1.7321,3.7321,0;-2.866,-2.9641,0;-3.866,-6.4282,0;-.5,.866,0;-3.366,-3.8301,0;-.866,3.2321,0;1,0,0;-1.866,-4.6962,0;-1.7321,1.7321,0;-.2321,4.5981,0;-4.5981,-2.9641,0;-1.732,5.4641,0;-3.7321,-1.4641,0;.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;-.067,-1.116,0;-.933,-.616,0;-3.799,-5.3122,0;-2.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.25,-3.8971,0;.25,2.1651,0;-2.1651,3.9821,0;-2.616,-2.5311,0;-4.366,-6.4282,0;-3.616,-6.8612,0;-1,.866,0;-3.866,-3.8301,0;-.433,3.4821,0;-1.482,5.8971,0;-4.1651,-1.2141,0;
Duplicates	DB02578_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02578_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02578_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02578_p0.sdf