CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03305_s0_p0_t1 (3583)

Formula C₇H₁₆N₃O₂

MW 174.22

InChIKey UYZFAUAYFLEHRC-JEBIDSRNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.61

logP -0.2467

PSA 114.81

MR 48.855

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.52871

PM7_Total_Energy_ev -2218.90268

PM7_Electronic_Energy_ev -12842.84909

PM7_Dipole_Debye 8.5184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.181

PM7_LUMO_Energy_ev -3.451

PM7_COSMO_Area_square_ang 209.2

PM7_COSMO_Volue_cubic_ang 217.75

PM7_Electron_Affinity_ev 3.451

PM7_Ionization_Energy_ev 13.181

PM7_Energy_Gap_ev 9.73

PM7_Global_Hardness_ev 4.865

PM7_Global_Softness_ev 0.20554984583761562

PM7_Chemical_Potential_ev -8.316

PM7_Electronigativity_ev 8.316

PM7_Back_Donation_Energy_ev -1.21625

PM7_Electrophilicity_ev 7.107487769784172

OPENEYE_Name (2~{S})-5-(1-aminoethylideneammonio)-2-azaniumyl-pentanoate

SMILES C(=[NH+]CCCC(C(=O)[O-])[NH3+])(C)N

Canonical_SMILES OC(=O)[C@H](CCC/[NH]=C(N)/C)[NH3+]

InChI 1/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/p+1/fC7H16N3O2/h9-10H,8H2/q+1

InChI_3D 1S/C7H16N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6,10H,2-4,8-9H2,1H3,(H,11,12)/p+1/b10-5-/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,7,2,8,10,9,11,12/E:(11,12)/F:m/E:m/rA:28cCCCCCCCNN+N+O-OHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s1;w1s6;s7;s2;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;/rC:;3.866,2.9641,0;-.5,-.866,0;2,1.7321,0;2.5,2.5981,0;1.5,.866,0;3,3.4641,0;-.5,.866,0;1,0,0;3.5,4.3301,0;4.7321,3.4641,0;3.866,1.9641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;1.933,.616,0;1.067,1.116,0;2.567,3.7141,0;-.25,1.299,0;-1,.866,0;1.25,-.433,0;3.067,4.5801,0;3.933,4.0801,0;3.75,4.7631,0;

Duplicates DB03305_s0_p0_t1;DB03305_s0_p7_t0;DB03305_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03305_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03305_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03305_s0_p0_t1.sdf

Formula	C₇H₁₆N₃O₂
MW	174.22
InChIKey	UYZFAUAYFLEHRC-JEBIDSRNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.61
logP	-0.2467
PSA	114.81
MR	48.855
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.52871
PM7_Total_Energy_ev	-2218.90268
PM7_Electronic_Energy_ev	-12842.84909
PM7_Dipole_Debye	8.5184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.181
PM7_LUMO_Energy_ev	-3.451
PM7_COSMO_Area_square_ang	209.2
PM7_COSMO_Volue_cubic_ang	217.75
PM7_Electron_Affinity_ev	3.451
PM7_Ionization_Energy_ev	13.181
PM7_Energy_Gap_ev	9.73
PM7_Global_Hardness_ev	4.865
PM7_Global_Softness_ev	0.20554984583761562
PM7_Chemical_Potential_ev	-8.316
PM7_Electronigativity_ev	8.316
PM7_Back_Donation_Energy_ev	-1.21625
PM7_Electrophilicity_ev	7.107487769784172
OPENEYE_Name	(2~{S})-5-(1-aminoethylideneammonio)-2-azaniumyl-pentanoate
SMILES	C(=[NH+]CCCC(C(=O)[O-])[NH3+])(C)N
Canonical_SMILES	OC(=O)[C@H](CCC/[NH]=C(N)/C)[NH3+]
InChI	1/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/p+1/fC7H16N3O2/h9-10H,8H2/q+1
InChI_3D	1S/C7H16N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6,10H,2-4,8-9H2,1H3,(H,11,12)/p+1/b10-5-/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,7,2,8,10,9,11,12/E:(11,12)/F:m/E:m/rA:28cCCCCCCCNN+N+O-OHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s1;w1s6;s7;s2;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s10;s10;s10;/rC:;3.866,2.9641,0;-.5,-.866,0;2,1.7321,0;2.5,2.5981,0;1.5,.866,0;3,3.4641,0;-.5,.866,0;1,0,0;3.5,4.3301,0;4.7321,3.4641,0;3.866,1.9641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;1.933,.616,0;1.067,1.116,0;2.567,3.7141,0;-.25,1.299,0;-1,.866,0;1.25,-.433,0;3.067,4.5801,0;3.933,4.0801,0;3.75,4.7631,0;
Duplicates	DB03305_s0_p0_t1;DB03305_s0_p7_t0;DB03305_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03305_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03305_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03305_s0_p0_t1.sdf