CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02499_p0 (2773)

Formula C₄H₁₀N₄O₃

MW 162.15

InChIKey RPHCSGPGZUWMRV-HORKSNNHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -8.85

logP -0.5167

PSA 133.96

MR 35.7448

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.00952

PM7_Total_Energy_ev -2255.2182

PM7_Electronic_Energy_ev -10979.56062

PM7_Dipole_Debye 3.26133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev 0.638

PM7_COSMO_Area_square_ang 187.32

PM7_COSMO_Volue_cubic_ang 184.68

PM7_Electron_Affinity_ev -0.638

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 9.456

PM7_Global_Hardness_ev 4.728

PM7_Global_Softness_ev 0.21150592216582065

PM7_Chemical_Potential_ev -4.09

PM7_Electronigativity_ev 4.09

PM7_Back_Donation_Energy_ev -1.182

PM7_Electrophilicity_ev 1.7690461082910323

OPENEYE_Name (2~{S})-2-amino-3-[(~{E})-[amino-(hydroxyamino)methylene]amino]propanoic acid

SMILES C(=O)(C(CN=C(N)NO)N)O

Canonical_SMILES ON/C(=N/C[C@@H](C(=O)O)N)/N

InChI 1/C4H10N4O3/c5-2(3(9)10)1-7-4(6)8-11/h2,11H,1,5H2,(H,9,10)(H3,6,7,8)/f/h8-9H,6H2

InChI_3D 1S/C4H10N4O3/c5-2(3(9)10)1-7-4(6)8-11/h2,11H,1,5H2,(H,9,10)(H3,6,7,8)/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,7,6,5,8,9,10,11/E:(9,10)/F:3,4,1,2,7,6,5,8,10,9,11/rA:21cCCCCNNNNOOOHHHHHHHHHH/rB:;;s1s3;w2s3;s2;s4;s2;d1;s1;s8;s3;s3;s4;s6;s6;s7;s7;s8;s10;s11;/rC:;-2.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;-3,-1.7321,0;.366,-1.366,0;-3,-3.4641,0;1,0,0;-.5,.866,0;-2.5,-4.3301,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-2.75,-1.299,0;-3.5,-1.7321,0;.799,-1.116,0;.366,-1.866,0;-3.5,-3.4641,0;-.25,1.299,0;-2.75,-4.7631,0;

Duplicates DB02499_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02499_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02499_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02499_p0.sdf

Formula	C₄H₁₀N₄O₃
MW	162.15
InChIKey	RPHCSGPGZUWMRV-HORKSNNHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-8.85
logP	-0.5167
PSA	133.96
MR	35.7448
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.00952
PM7_Total_Energy_ev	-2255.2182
PM7_Electronic_Energy_ev	-10979.56062
PM7_Dipole_Debye	3.26133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	0.638
PM7_COSMO_Area_square_ang	187.32
PM7_COSMO_Volue_cubic_ang	184.68
PM7_Electron_Affinity_ev	-0.638
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	9.456
PM7_Global_Hardness_ev	4.728
PM7_Global_Softness_ev	0.21150592216582065
PM7_Chemical_Potential_ev	-4.09
PM7_Electronigativity_ev	4.09
PM7_Back_Donation_Energy_ev	-1.182
PM7_Electrophilicity_ev	1.7690461082910323
OPENEYE_Name	(2~{S})-2-amino-3-[(~{E})-[amino-(hydroxyamino)methylene]amino]propanoic acid
SMILES	C(=O)(C(CN=C(N)NO)N)O
Canonical_SMILES	ON/C(=N/C[C@@H](C(=O)O)N)/N
InChI	1/C4H10N4O3/c5-2(3(9)10)1-7-4(6)8-11/h2,11H,1,5H2,(H,9,10)(H3,6,7,8)/f/h8-9H,6H2
InChI_3D	1S/C4H10N4O3/c5-2(3(9)10)1-7-4(6)8-11/h2,11H,1,5H2,(H,9,10)(H3,6,7,8)/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,7,6,5,8,9,10,11/E:(9,10)/F:3,4,1,2,7,6,5,8,10,9,11/rA:21cCCCCNNNNOOOHHHHHHHHHH/rB:;;s1s3;w2s3;s2;s4;s2;d1;s1;s8;s3;s3;s4;s6;s6;s7;s7;s8;s10;s11;/rC:;-2.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;-3,-1.7321,0;.366,-1.366,0;-3,-3.4641,0;1,0,0;-.5,.866,0;-2.5,-4.3301,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-2.75,-1.299,0;-3.5,-1.7321,0;.799,-1.116,0;.366,-1.866,0;-3.5,-3.4641,0;-.25,1.299,0;-2.75,-4.7631,0;
Duplicates	DB02499_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02499_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02499_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02499_p0.sdf