CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03134_p7 (3411)

Formula C₇H₁₂NO₄

MW 174.18

InChIKey JUQLUIFNNFIIKC-KIWYLVIENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.08

logP -0.6735

PSA 102.24

MR 43.2717

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.87055

PM7_Total_Energy_ev -2390.84963

PM7_Electronic_Energy_ev -11670.19384

PM7_Dipole_Debye 19.89426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.523

PM7_LUMO_Energy_ev 2.573

PM7_COSMO_Area_square_ang 211.14

PM7_COSMO_Volue_cubic_ang 210.94

PM7_Electron_Affinity_ev -2.573

PM7_Ionization_Energy_ev 4.523

PM7_Energy_Gap_ev 7.096

PM7_Global_Hardness_ev 3.548

PM7_Global_Softness_ev 0.2818489289740699

PM7_Chemical_Potential_ev -0.975

PM7_Electronigativity_ev 0.975

PM7_Back_Donation_Energy_ev -0.887

PM7_Electrophilicity_ev 0.1339663190529876

OPENEYE_Name (2~{S})-2-azaniumylheptanedioate

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

Canonical_SMILES OC(=O)CCCC[C@@H](C(=O)O)[NH3+]

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)/p-1/fC7H12NO4/h8H/q-1

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)/p+1/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:m/E:m/rA:24cCCCCCCCN+OOO-O-HHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s6;s7;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;-3.366,-3.8301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-3.366,-2.8301,0;-.5,.866,0;-4.2321,-4.3301,0;-.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;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.25,-5.6292,0;

Duplicates DB03134_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03134_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03134_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03134_p7.sdf

Formula	C₇H₁₂NO₄
MW	174.18
InChIKey	JUQLUIFNNFIIKC-KIWYLVIENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.08
logP	-0.6735
PSA	102.24
MR	43.2717
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.87055
PM7_Total_Energy_ev	-2390.84963
PM7_Electronic_Energy_ev	-11670.19384
PM7_Dipole_Debye	19.89426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.523
PM7_LUMO_Energy_ev	2.573
PM7_COSMO_Area_square_ang	211.14
PM7_COSMO_Volue_cubic_ang	210.94
PM7_Electron_Affinity_ev	-2.573
PM7_Ionization_Energy_ev	4.523
PM7_Energy_Gap_ev	7.096
PM7_Global_Hardness_ev	3.548
PM7_Global_Softness_ev	0.2818489289740699
PM7_Chemical_Potential_ev	-0.975
PM7_Electronigativity_ev	0.975
PM7_Back_Donation_Energy_ev	-0.887
PM7_Electrophilicity_ev	0.1339663190529876
OPENEYE_Name	(2~{S})-2-azaniumylheptanedioate
SMILES	C(=O)(CCCCC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)CCCC[C@@H](C(=O)O)[NH3+]
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)/p-1/fC7H12NO4/h8H/q-1
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)/p+1/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:m/E:m/rA:24cCCCCCCCN+OOO-O-HHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s6;s7;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;-3.366,-3.8301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;1,0,0;-3.366,-2.8301,0;-.5,.866,0;-4.2321,-4.3301,0;-.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;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.25,-5.6292,0;
Duplicates	DB03134_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03134_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03134_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03134_p7.sdf