CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03927_p7 (4225)

Formula C₁₂H₂₀N₃O₆

MW 302.31

InChIKey ZMQJQOKNTYQVHO-QVDCDIEUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.31

logP -1.2708

PSA 160.44

MR 73.3101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.9805

PM7_Total_Energy_ev -4077.7898

PM7_Electronic_Energy_ev -29605.77576

PM7_Dipole_Debye 3.56023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.907

PM7_LUMO_Energy_ev 2.896

PM7_COSMO_Area_square_ang 293.59

PM7_COSMO_Volue_cubic_ang 356.64

PM7_Electron_Affinity_ev -2.896

PM7_Ionization_Energy_ev 5.907

PM7_Energy_Gap_ev 8.803

PM7_Global_Hardness_ev 4.4015

PM7_Global_Softness_ev 0.22719527433829376

PM7_Chemical_Potential_ev -1.5055

PM7_Electronigativity_ev 1.5055

PM7_Back_Donation_Energy_ev -1.100375

PM7_Electrophilicity_ev 0.2574724809723958

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

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

Canonical_SMILES [NH3+]CC(=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)/p-1/fC12H20N3O6/h13-15H/q-1

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)/p+1/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:m/E:m/rA:41cCCCCCCCCCCCCN+NNOOOOO-O-HHHHHHHHHHHHHHHHHHHH/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;s13;/rC:;-4,-5.1962,0;-.866,2.2321,0;-1.634,-4.8301,0;.866,1.2321,0;-.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;-2.5,-4.3301,0;-5,-6.9282,0;-.5,.866,0;-3,-5.1962,0;1,0,0;-4.5,-4.3301,0;-1.7321,1.7321,0;-.7679,-4.3301,0;-.866,3.2321,0;-1.634,-5.8301,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.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;-2.933,-4.0801,0;-5.433,-6.6782,0;-4.567,-7.1782,0;-1,.866,0;-2.75,-5.6292,0;-5.25,-7.3612,0;

Duplicates DB03927_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03927_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03927_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03927_p7.sdf

Formula	C₁₂H₂₀N₃O₆
MW	302.31
InChIKey	ZMQJQOKNTYQVHO-QVDCDIEUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.31
logP	-1.2708
PSA	160.44
MR	73.3101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.9805
PM7_Total_Energy_ev	-4077.7898
PM7_Electronic_Energy_ev	-29605.77576
PM7_Dipole_Debye	3.56023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.907
PM7_LUMO_Energy_ev	2.896
PM7_COSMO_Area_square_ang	293.59
PM7_COSMO_Volue_cubic_ang	356.64
PM7_Electron_Affinity_ev	-2.896
PM7_Ionization_Energy_ev	5.907
PM7_Energy_Gap_ev	8.803
PM7_Global_Hardness_ev	4.4015
PM7_Global_Softness_ev	0.22719527433829376
PM7_Chemical_Potential_ev	-1.5055
PM7_Electronigativity_ev	1.5055
PM7_Back_Donation_Energy_ev	-1.100375
PM7_Electrophilicity_ev	0.2574724809723958
OPENEYE_Name	(2~{S})-2-[(2-azaniumylacetyl)amino]-7-[[(1~{R})-1-carboxylatoethyl]amino]-7-oxo-heptanoate
SMILES	C(=O)(CCCCC(C(=O)[O-])NC(=O)C[NH3+])NC(C(=O)[O-])C
Canonical_SMILES	[NH3+]CC(=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)/p-1/fC12H20N3O6/h13-15H/q-1
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)/p+1/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:m/E:m/rA:41cCCCCCCCCCCCCN+NNOOOOO-O-HHHHHHHHHHHHHHHHHHHH/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;s13;/rC:;-4,-5.1962,0;-.866,2.2321,0;-1.634,-4.8301,0;.866,1.2321,0;-.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;-2.5,-4.3301,0;-5,-6.9282,0;-.5,.866,0;-3,-5.1962,0;1,0,0;-4.5,-4.3301,0;-1.7321,1.7321,0;-.7679,-4.3301,0;-.866,3.2321,0;-1.634,-5.8301,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.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;-2.933,-4.0801,0;-5.433,-6.6782,0;-4.567,-7.1782,0;-1,.866,0;-2.75,-5.6292,0;-5.25,-7.3612,0;
Duplicates	DB03927_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03927_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03927_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03927_p7.sdf