CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21354_p0 (7317)

Formula C₇H₁₆N₂O₂

MW 160.22

InChIKey KPNBUPJZFJCCIQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 1.0163

PSA 78.34

MR 42.4628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.55554

PM7_Total_Energy_ev -2039.12914

PM7_Electronic_Energy_ev -10989.10647

PM7_Dipole_Debye 0.38916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.594

PM7_LUMO_Energy_ev 0.635

PM7_COSMO_Area_square_ang 213.92

PM7_COSMO_Volue_cubic_ang 216.35

PM7_Electron_Affinity_ev -0.635

PM7_Ionization_Energy_ev 9.594

PM7_Energy_Gap_ev 10.229

PM7_Global_Hardness_ev 5.1145

PM7_Global_Softness_ev 0.19552253397204028

PM7_Chemical_Potential_ev -4.4795

PM7_Electronigativity_ev 4.4795

PM7_Back_Donation_Energy_ev -1.278625

PM7_Electrophilicity_ev 1.961669786880438

OPENEYE_Name methyl (2~{S})-2,6-diaminohexanoate

SMILES C(=O)(C(CCCCN)N)OC

Canonical_SMILES COC(=O)[C@H](CCCCN)N

InChI 1/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3

InChI_3D 1S/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,7,1,8,9,10,11/rA:27cCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s7;d1;s1s2;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;0,1.7321,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;4.2631,-3.116,0;3.8301,-3.866,0;-1.799,-.616,0;-1.366,.134,0;

Duplicates ChEBI21354_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21354_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21354_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21354_p0.sdf

Formula	C₇H₁₆N₂O₂
MW	160.22
InChIKey	KPNBUPJZFJCCIQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	1.0163
PSA	78.34
MR	42.4628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.55554
PM7_Total_Energy_ev	-2039.12914
PM7_Electronic_Energy_ev	-10989.10647
PM7_Dipole_Debye	0.38916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.594
PM7_LUMO_Energy_ev	0.635
PM7_COSMO_Area_square_ang	213.92
PM7_COSMO_Volue_cubic_ang	216.35
PM7_Electron_Affinity_ev	-0.635
PM7_Ionization_Energy_ev	9.594
PM7_Energy_Gap_ev	10.229
PM7_Global_Hardness_ev	5.1145
PM7_Global_Softness_ev	0.19552253397204028
PM7_Chemical_Potential_ev	-4.4795
PM7_Electronigativity_ev	4.4795
PM7_Back_Donation_Energy_ev	-1.278625
PM7_Electrophilicity_ev	1.961669786880438
OPENEYE_Name	methyl (2~{S})-2,6-diaminohexanoate
SMILES	C(=O)(C(CCCCN)N)OC
Canonical_SMILES	COC(=O)[C@H](CCCCN)N
InChI	1/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3
InChI_3D	1S/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,7,1,8,9,10,11/rA:27cCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s7;d1;s1s2;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;/rC:;0,1.7321,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;4.2631,-3.116,0;3.8301,-3.866,0;-1.799,-.616,0;-1.366,.134,0;
Duplicates	ChEBI21354_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21354_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21354_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21354_p0.sdf