CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23671_s0_p0 (7425)

Formula C₇H₁₂N₂O₄

MW 188.18

InChIKey GMKMEZVLHJARHF-RZAXQXIBNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.34

logP 0.3811

PSA 126.64

MR 44.7214

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.14692

PM7_Total_Energy_ev -2577.48502

PM7_Electronic_Energy_ev -13166.75374

PM7_Dipole_Debye 8.24635

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.341

PM7_LUMO_Energy_ev 8.968

PM7_COSMO_Area_square_ang 221.98

PM7_COSMO_Volue_cubic_ang 228.49

PM7_Electron_Affinity_ev -8.968

PM7_Ionization_Energy_ev 2.341

PM7_Energy_Gap_ev 11.309

PM7_Global_Hardness_ev 5.6545

PM7_Global_Softness_ev 0.17685029622424617

PM7_Chemical_Potential_ev 3.3135

PM7_Electronigativity_ev -3.3135

PM7_Back_Donation_Energy_ev -1.413625

PM7_Electrophilicity_ev 0.970844659121054

OPENEYE_Name (2~{R},6~{S})-2,6-diaminoheptanedioate

SMILES C(=O)(C(CCCC(C(=O)[O-])N)N)[O-]

Canonical_SMILES N[C@H](C(=O)O)CCC[C@H](C(=O)O)N

InChI 1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2/fC7H12N2O4/q-2

InChI_3D 1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,10,12,11,13/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)/gE:(1,2)/F:m/E:m/rA:25cCCCCCCCNNO-O-OOHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;3.8301,-3.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;-1.366,-.366,0;3.4641,-2,0;-.5,.866,0;3.8301,-4.366,0;1,0,0;4.6962,-2.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;2.7141,-3.299,0;-1.799,-.616,0;-1.366,.134,0;3.9641,-2,0;3.2141,-1.567,0;

Duplicates ChEBI23671_s0_p0;ChEBI30308_p0;ChEBI47031_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23671_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23671_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23671_s0_p0.sdf

Formula	C₇H₁₂N₂O₄
MW	188.18
InChIKey	GMKMEZVLHJARHF-RZAXQXIBNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.34
logP	0.3811
PSA	126.64
MR	44.7214
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.14692
PM7_Total_Energy_ev	-2577.48502
PM7_Electronic_Energy_ev	-13166.75374
PM7_Dipole_Debye	8.24635
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.341
PM7_LUMO_Energy_ev	8.968
PM7_COSMO_Area_square_ang	221.98
PM7_COSMO_Volue_cubic_ang	228.49
PM7_Electron_Affinity_ev	-8.968
PM7_Ionization_Energy_ev	2.341
PM7_Energy_Gap_ev	11.309
PM7_Global_Hardness_ev	5.6545
PM7_Global_Softness_ev	0.17685029622424617
PM7_Chemical_Potential_ev	3.3135
PM7_Electronigativity_ev	-3.3135
PM7_Back_Donation_Energy_ev	-1.413625
PM7_Electrophilicity_ev	0.970844659121054
OPENEYE_Name	(2~{R},6~{S})-2,6-diaminoheptanedioate
SMILES	C(=O)(C(CCCC(C(=O)[O-])N)N)[O-]
Canonical_SMILES	N[C@H](C(=O)O)CCC[C@H](C(=O)O)N
InChI	1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2/fC7H12N2O4/q-2
InChI_3D	1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,10,12,11,13/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)/gE:(1,2)/F:m/E:m/rA:25cCCCCCCCNNO-O-OOHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;3.8301,-3.366,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;-1.366,-.366,0;3.4641,-2,0;-.5,.866,0;3.8301,-4.366,0;1,0,0;4.6962,-2.866,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;2.7141,-3.299,0;-1.799,-.616,0;-1.366,.134,0;3.9641,-2,0;3.2141,-1.567,0;
Duplicates	ChEBI23671_s0_p0;ChEBI30308_p0;ChEBI47031_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23671_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23671_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23671_s0_p0.sdf