CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03624_p0 (3905)

Formula C₁₀H₂₀N₂O₄

MW 232.28

InChIKey OQNJZSIPDMTUAJ-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 2.0961

PSA 112.65

MR 59.6257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.98201

PM7_Total_Energy_ev -3053.698

PM7_Electronic_Energy_ev -18460.95641

PM7_Dipole_Debye 3.56421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.918

PM7_LUMO_Energy_ev 0.767

PM7_COSMO_Area_square_ang 281.9

PM7_COSMO_Volue_cubic_ang 299.37

PM7_Electron_Affinity_ev -0.767

PM7_Ionization_Energy_ev 9.918

PM7_Energy_Gap_ev 10.685

PM7_Global_Hardness_ev 5.3425

PM7_Global_Softness_ev 0.18717828731867103

PM7_Chemical_Potential_ev -4.5755

PM7_Electronigativity_ev 4.5755

PM7_Back_Donation_Energy_ev -1.335625

PM7_Electrophilicity_ev 1.9593074637342067

OPENEYE_Name (7~{R},8~{S})-8-amino-7-(carboxyamino)nonanoic acid

SMILES C(=O)(CCCCCC(C(C)N)NC(=O)O)O

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

InChI 1/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/t7-,8+/m0/s1

AuxInfo 1/1/N:3,6,7,5,8,4,9,10,1,2,11,12,13,15,14,16/E:(13,14)(15,16)/F:3,6,7,5,8,4,9,10,1,2,11,12,15,13,16,14/rA:36cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s3;s8s9;s9;s2s10;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s15;s16;/rC:;-2.134,-6.6962,0;-4,-6.9282,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;-4.366,-5.5622,0;-2.134,-5.6962,0;1,0,0;-3,-7.1962,0;-.5,.866,0;-1.2679,-7.1962,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-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;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-4.366,-5.0622,0;-4.799,-5.8122,0;-1.701,-5.4462,0;-.25,1.299,0;-1.2679,-7.6962,0;

Duplicates DB03624_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03624_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03624_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03624_p0.sdf

Formula	C₁₀H₂₀N₂O₄
MW	232.28
InChIKey	OQNJZSIPDMTUAJ-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	2.0961
PSA	112.65
MR	59.6257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.98201
PM7_Total_Energy_ev	-3053.698
PM7_Electronic_Energy_ev	-18460.95641
PM7_Dipole_Debye	3.56421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.918
PM7_LUMO_Energy_ev	0.767
PM7_COSMO_Area_square_ang	281.9
PM7_COSMO_Volue_cubic_ang	299.37
PM7_Electron_Affinity_ev	-0.767
PM7_Ionization_Energy_ev	9.918
PM7_Energy_Gap_ev	10.685
PM7_Global_Hardness_ev	5.3425
PM7_Global_Softness_ev	0.18717828731867103
PM7_Chemical_Potential_ev	-4.5755
PM7_Electronigativity_ev	4.5755
PM7_Back_Donation_Energy_ev	-1.335625
PM7_Electrophilicity_ev	1.9593074637342067
OPENEYE_Name	(7~{R},8~{S})-8-amino-7-(carboxyamino)nonanoic acid
SMILES	C(=O)(CCCCCC(C(C)N)NC(=O)O)O
Canonical_SMILES	OC(=O)CCCCC[C@H]([C@@H](N)C)NC(=O)O
InChI	1/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/t7-,8+/m0/s1
AuxInfo	1/1/N:3,6,7,5,8,4,9,10,1,2,11,12,13,15,14,16/E:(13,14)(15,16)/F:3,6,7,5,8,4,9,10,1,2,11,12,15,13,16,14/rA:36cCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s3;s8s9;s9;s2s10;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s15;s16;/rC:;-2.134,-6.6962,0;-4,-6.9282,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;-4.366,-5.5622,0;-2.134,-5.6962,0;1,0,0;-3,-7.1962,0;-.5,.866,0;-1.2679,-7.1962,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-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;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-4.366,-5.0622,0;-4.799,-5.8122,0;-1.701,-5.4462,0;-.25,1.299,0;-1.2679,-7.6962,0;
Duplicates	DB03624_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03624_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03624_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03624_p0.sdf