CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03305_s0_p0_t0 (3582)

Formula C₇H₁₅N₃O₂

MW 173.21

InChIKey UYZFAUAYFLEHRC-BLEIPKOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.64

logP 0.9562

PSA 99.2

MR 46.6346

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.11565

PM7_Total_Energy_ev -2211.7518

PM7_Electronic_Energy_ev -11857.23972

PM7_Dipole_Debye 2.72274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev 0.318

PM7_COSMO_Area_square_ang 222.4

PM7_COSMO_Volue_cubic_ang 225.15

PM7_Electron_Affinity_ev -0.318

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 9.239

PM7_Global_Hardness_ev 4.6195

PM7_Global_Softness_ev 0.21647364433380237

PM7_Chemical_Potential_ev -4.3015

PM7_Electronigativity_ev 4.3015

PM7_Back_Donation_Energy_ev -1.154875

PM7_Electrophilicity_ev 2.002695340404806

OPENEYE_Name (2~{S})-2-amino-5-(ethanimidoylamino)pentanoic acid

SMILES C(=N)(C)NCCCC(C(=O)O)N

Canonical_SMILES CC(=N)NCCC[C@@H](C(=O)O)N

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)/f/h8,10-11H

InChI_3D 1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,7,2,8,9,10,11,12/E:(11,12)/F:3,4,5,6,1,7,2,8,9,10,12,11/rA:27cCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;w1;s7;s1s6;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s12;/rC:;.634,4.8301,0;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;1,0,0;2,5.1962,0;-.5,.866,0;.634,5.8301,0;-.2321,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.933,4.0801,0;1.25,.433,0;1.75,5.6292,0;2.5,5.1962,0;-1,.866,0;-.6651,4.5801,0;

Duplicates DB03305_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03305_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03305_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03305_s0_p0_t0.sdf

Formula	C₇H₁₅N₃O₂
MW	173.21
InChIKey	UYZFAUAYFLEHRC-BLEIPKOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.64
logP	0.9562
PSA	99.2
MR	46.6346
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.11565
PM7_Total_Energy_ev	-2211.7518
PM7_Electronic_Energy_ev	-11857.23972
PM7_Dipole_Debye	2.72274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	0.318
PM7_COSMO_Area_square_ang	222.4
PM7_COSMO_Volue_cubic_ang	225.15
PM7_Electron_Affinity_ev	-0.318
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	9.239
PM7_Global_Hardness_ev	4.6195
PM7_Global_Softness_ev	0.21647364433380237
PM7_Chemical_Potential_ev	-4.3015
PM7_Electronigativity_ev	4.3015
PM7_Back_Donation_Energy_ev	-1.154875
PM7_Electrophilicity_ev	2.002695340404806
OPENEYE_Name	(2~{S})-2-amino-5-(ethanimidoylamino)pentanoic acid
SMILES	C(=N)(C)NCCCC(C(=O)O)N
Canonical_SMILES	CC(=N)NCCC[C@@H](C(=O)O)N
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)/f/h8,10-11H
InChI_3D	1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,7,2,8,9,10,11,12/E:(11,12)/F:3,4,5,6,1,7,2,8,9,10,12,11/rA:27cCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;w1;s7;s1s6;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s12;/rC:;.634,4.8301,0;-.5,-.866,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;1,0,0;2,5.1962,0;-.5,.866,0;.634,5.8301,0;-.2321,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.933,4.0801,0;1.25,.433,0;1.75,5.6292,0;2.5,5.1962,0;-1,.866,0;-.6651,4.5801,0;
Duplicates	DB03305_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03305_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03305_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03305_s0_p0_t0.sdf