CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03927_p0 (4224)

Formula C₁₂H₂₁N₃O₆

MW 303.31

InChIKey ZMQJQOKNTYQVHO-FTJNAHMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.73

logP 0.1463

PSA 158.82

MR 72.0524

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.79277

PM7_Total_Energy_ev -4089.95883

PM7_Electronic_Energy_ev -29765.88453

PM7_Dipole_Debye 5.31061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.945

PM7_LUMO_Energy_ev 0.402

PM7_COSMO_Area_square_ang 301.04

PM7_COSMO_Volue_cubic_ang 363.39

PM7_Electron_Affinity_ev -0.402

PM7_Ionization_Energy_ev 9.945

PM7_Energy_Gap_ev 10.347

PM7_Global_Hardness_ev 5.1735

PM7_Global_Softness_ev 0.19329274185754325

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -1.293375

PM7_Electrophilicity_ev 2.200368440127573

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

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

Canonical_SMILES NCC(=O)N[C@H](C(=O)O)CCCCC(=O)N[C@@H](C(=O)O)C

InChI 1/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/f/h14-15,18,20H

InChI_3D 1S/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8+/m1/s1

AuxInfo 1/1/N:5,9,8,10,6,7,11,12,1,2,3,4,13,14,15,16,17,18,20,19,21/E:(18,19)(20,21)/F:5,9,8,10,6,7,11,12,1,2,3,4,13,14,15,16,17,20,18,21,19/rA:42cCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s8;s9;s3s5;s4s10;s7;s1s11;s2s12;d1;d2;d3;d4;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s20;s21;/rC:;-2.866,-4.6962,0;-.866,2.2321,0;-3.7321,-2.4641,0;.866,1.2321,0;-.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;-2.866,-2.9641,0;-3.866,-6.4282,0;-.5,.866,0;-3.366,-3.8301,0;1,0,0;-1.866,-4.6962,0;-1.7321,1.7321,0;-4.5981,-2.9641,0;-.866,3.2321,0;-3.7321,-1.4641,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.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;-2.616,-2.5311,0;-4.366,-6.4282,0;-3.616,-6.8612,0;-1,.866,0;-3.866,-3.8301,0;-1.299,3.4821,0;-4.1651,-1.2141,0;

Duplicates DB03927_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03927_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03927_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03927_p0.sdf

Formula	C₁₂H₂₁N₃O₆
MW	303.31
InChIKey	ZMQJQOKNTYQVHO-FTJNAHMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.73
logP	0.1463
PSA	158.82
MR	72.0524
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.79277
PM7_Total_Energy_ev	-4089.95883
PM7_Electronic_Energy_ev	-29765.88453
PM7_Dipole_Debye	5.31061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.945
PM7_LUMO_Energy_ev	0.402
PM7_COSMO_Area_square_ang	301.04
PM7_COSMO_Volue_cubic_ang	363.39
PM7_Electron_Affinity_ev	-0.402
PM7_Ionization_Energy_ev	9.945
PM7_Energy_Gap_ev	10.347
PM7_Global_Hardness_ev	5.1735
PM7_Global_Softness_ev	0.19329274185754325
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-1.293375
PM7_Electrophilicity_ev	2.200368440127573
OPENEYE_Name	(2~{S})-2-[(2-aminoacetyl)amino]-7-[[(1~{R})-1-carboxyethyl]amino]-7-oxo-heptanoic acid
SMILES	C(=O)(CCCCC(C(=O)O)NC(=O)CN)NC(C(=O)O)C
Canonical_SMILES	NCC(=O)N[C@H](C(=O)O)CCCCC(=O)N[C@@H](C(=O)O)C
InChI	1/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/f/h14-15,18,20H
InChI_3D	1S/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8+/m1/s1
AuxInfo	1/1/N:5,9,8,10,6,7,11,12,1,2,3,4,13,14,15,16,17,18,20,19,21/E:(18,19)(20,21)/F:5,9,8,10,6,7,11,12,1,2,3,4,13,14,15,16,17,20,18,21,19/rA:42cCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s8;s9;s3s5;s4s10;s7;s1s11;s2s12;d1;d2;d3;d4;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s20;s21;/rC:;-2.866,-4.6962,0;-.866,2.2321,0;-3.7321,-2.4641,0;.866,1.2321,0;-.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;-2.866,-2.9641,0;-3.866,-6.4282,0;-.5,.866,0;-3.366,-3.8301,0;1,0,0;-1.866,-4.6962,0;-1.7321,1.7321,0;-4.5981,-2.9641,0;-.866,3.2321,0;-3.7321,-1.4641,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.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;-2.616,-2.5311,0;-4.366,-6.4282,0;-3.616,-6.8612,0;-1,.866,0;-3.866,-3.8301,0;-1.299,3.4821,0;-4.1651,-1.2141,0;
Duplicates	DB03927_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03927_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03927_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03927_p0.sdf