CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6253_s0_p7 (2735)

Formula C₇H₁₆N₃O₂

MW 174.22

InChIKey SILQDLDAWPQMEL-LWWNCIHKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.31

logP 0.1921

PSA 116.98

MR 48.7607

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.47153

PM7_Total_Energy_ev -2219.15661

PM7_Electronic_Energy_ev -12875.8372

PM7_Dipole_Debye 4.56452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.189

PM7_LUMO_Energy_ev -3.538

PM7_COSMO_Area_square_ang 204.72

PM7_COSMO_Volue_cubic_ang 217.99

PM7_Electron_Affinity_ev 3.538

PM7_Ionization_Energy_ev 13.189

PM7_Energy_Gap_ev 9.651

PM7_Global_Hardness_ev 4.8255

PM7_Global_Softness_ev 0.2072324111491037

PM7_Chemical_Potential_ev -8.3635

PM7_Electronigativity_ev 8.3635

PM7_Back_Donation_Energy_ev -1.206375

PM7_Electrophilicity_ev 7.247760050771941

OPENEYE_Name (2~{S})-7-amino-2-azaniumyl-7-azaniumylidene-heptanoate

SMILES C(=[NH2+])(CCCCC(C(=O)[O-])[NH3+])N

Canonical_SMILES NC(=[NH2])CCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/p+1/fC7H16N3O2/h8H,9-10H2/q+1

InChI_3D 1S/C7H16N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8-10H2,(H,11,12)/p+1/t5-/m0/s1

AuxInfo 1/1/N:5,4,6,3,7,1,2,10,8,9,11,12/E:(9,10)(11,12)/F:m/E:m/rA:28cCCCCCCCN+NN+OO-HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s6;d1;s1;s7;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s8;s10;/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;1,0,0;-.5,.866,0;-3,-5.1962,0;-3.366,-2.8301,0;-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;1.25,.433,0;-.25,1.299,0;-1,.866,0;-2.567,-5.4462,0;-3.433,-4.9462,0;1.25,-.433,0;-3.25,-5.6292,0;

Duplicates ChEBI6253_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6253_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6253_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6253_s0_p7.sdf

Formula	C₇H₁₆N₃O₂
MW	174.22
InChIKey	SILQDLDAWPQMEL-LWWNCIHKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.31
logP	0.1921
PSA	116.98
MR	48.7607
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.47153
PM7_Total_Energy_ev	-2219.15661
PM7_Electronic_Energy_ev	-12875.8372
PM7_Dipole_Debye	4.56452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.189
PM7_LUMO_Energy_ev	-3.538
PM7_COSMO_Area_square_ang	204.72
PM7_COSMO_Volue_cubic_ang	217.99
PM7_Electron_Affinity_ev	3.538
PM7_Ionization_Energy_ev	13.189
PM7_Energy_Gap_ev	9.651
PM7_Global_Hardness_ev	4.8255
PM7_Global_Softness_ev	0.2072324111491037
PM7_Chemical_Potential_ev	-8.3635
PM7_Electronigativity_ev	8.3635
PM7_Back_Donation_Energy_ev	-1.206375
PM7_Electrophilicity_ev	7.247760050771941
OPENEYE_Name	(2~{S})-7-amino-2-azaniumyl-7-azaniumylidene-heptanoate
SMILES	C(=[NH2+])(CCCCC(C(=O)[O-])[NH3+])N
Canonical_SMILES	NC(=[NH2])CCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/p+1/fC7H16N3O2/h8H,9-10H2/q+1
InChI_3D	1S/C7H16N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8-10H2,(H,11,12)/p+1/t5-/m0/s1
AuxInfo	1/1/N:5,4,6,3,7,1,2,10,8,9,11,12/E:(9,10)(11,12)/F:m/E:m/rA:28cCCCCCCCN+NN+OO-HHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s6;d1;s1;s7;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s8;s10;/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;1,0,0;-.5,.866,0;-3,-5.1962,0;-3.366,-2.8301,0;-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;1.25,.433,0;-.25,1.299,0;-1,.866,0;-2.567,-5.4462,0;-3.433,-4.9462,0;1.25,-.433,0;-3.25,-5.6292,0;
Duplicates	ChEBI6253_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6253_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6253_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6253_s0_p7.sdf