CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03134_p0 (3410)

Formula C₇H₁₃NO₄

MW 175.18

InChIKey JUQLUIFNNFIIKC-FLKJISBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.5

logP 0.7436

PSA 100.62

MR 42.014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.33037

PM7_Total_Energy_ev -2403.97606

PM7_Electronic_Energy_ev -11971.67891

PM7_Dipole_Debye 2.73645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.465

PM7_LUMO_Energy_ev 0.278

PM7_COSMO_Area_square_ang 214.01

PM7_COSMO_Volue_cubic_ang 215.7

PM7_Electron_Affinity_ev -0.278

PM7_Ionization_Energy_ev 10.465

PM7_Energy_Gap_ev 10.743

PM7_Global_Hardness_ev 5.3715

PM7_Global_Softness_ev 0.18616773713115517

PM7_Chemical_Potential_ev -5.0935

PM7_Electronigativity_ev 5.0935

PM7_Back_Donation_Energy_ev -1.342875

PM7_Electrophilicity_ev 2.414943893698222

OPENEYE_Name (2~{S})-2-aminoheptanedioic acid

SMILES C(=O)(CCCCC(C(=O)O)N)O

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

InChI 1/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m0/s1

AuxInfo 1/1/N:5,4,6,3,7,1,2,8,9,11,10,12/E:(9,10)(11,12)/F:5,4,6,3,7,1,2,8,11,9,12,10/rA:25cCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s6;s7;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s11;s12;/rC:;-3,-5.1962,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-1.634,-4.8301,0;1,0,0;-2.5,-6.0622,0;-.5,.866,0;-4,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-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;-1.634,-5.3301,0;-1.201,-4.5801,0;-.25,1.299,0;-4.25,-5.6292,0;

Duplicates DB03134_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03134_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03134_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03134_p0.sdf

Formula	C₇H₁₃NO₄
MW	175.18
InChIKey	JUQLUIFNNFIIKC-FLKJISBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.5
logP	0.7436
PSA	100.62
MR	42.014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.33037
PM7_Total_Energy_ev	-2403.97606
PM7_Electronic_Energy_ev	-11971.67891
PM7_Dipole_Debye	2.73645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.465
PM7_LUMO_Energy_ev	0.278
PM7_COSMO_Area_square_ang	214.01
PM7_COSMO_Volue_cubic_ang	215.7
PM7_Electron_Affinity_ev	-0.278
PM7_Ionization_Energy_ev	10.465
PM7_Energy_Gap_ev	10.743
PM7_Global_Hardness_ev	5.3715
PM7_Global_Softness_ev	0.18616773713115517
PM7_Chemical_Potential_ev	-5.0935
PM7_Electronigativity_ev	5.0935
PM7_Back_Donation_Energy_ev	-1.342875
PM7_Electrophilicity_ev	2.414943893698222
OPENEYE_Name	(2~{S})-2-aminoheptanedioic acid
SMILES	C(=O)(CCCCC(C(=O)O)N)O
Canonical_SMILES	OC(=O)CCCC[C@@H](C(=O)O)N
InChI	1/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)/t5-/m0/s1
AuxInfo	1/1/N:5,4,6,3,7,1,2,8,9,11,10,12/E:(9,10)(11,12)/F:5,4,6,3,7,1,2,8,11,9,12,10/rA:25cCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s6;s7;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s11;s12;/rC:;-3,-5.1962,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-1.634,-4.8301,0;1,0,0;-2.5,-6.0622,0;-.5,.866,0;-4,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-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;-1.634,-5.3301,0;-1.201,-4.5801,0;-.25,1.299,0;-4.25,-5.6292,0;
Duplicates	DB03134_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03134_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03134_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03134_p0.sdf