CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107833_s0_p7 (8380)

Formula C₄H₁₀N₄O₃

MW 162.15

InChIKey RPHCSGPGZUWMRV-FVNFBLHMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -8.14

logP -1.9338

PSA 135.58

MR 37.0025

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.6809

PM7_Total_Energy_ev -2254.59075

PM7_Electronic_Energy_ev -10916.09429

PM7_Dipole_Debye 12.0816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 185.43

PM7_COSMO_Volue_cubic_ang 179.94

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.769

PM7_Global_Hardness_ev 4.3845

PM7_Global_Softness_ev 0.22807617744326605

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -1.096125

PM7_Electrophilicity_ev 2.5670293362983236

OPENEYE_Name (2~{S})-3-[(~{Z})-[amino-(hydroxyamino)methylene]amino]-2-azaniumyl-propanoate

SMILES C(=O)(C(CN=C(N)NO)[NH3+])[O-]

Canonical_SMILES ON/C(=NC[C@@H](C(=O)O)[NH3+])/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/h5,8H,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)/p+1/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,7,6,5,8,9,10,11/E:(9,10)/F:m/E:m/rA:21cCCCCNNN+NOO-OHHHHHHHHHH/rB:;;s1s3;w2s3;s2;s4;s2;d1;s1;s8;s3;s3;s4;s6;s6;s7;s7;s8;s11;s7;/rC:;1.2321,-2.866,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;2.0981,-3.366,0;-1.366,-.366,0;.366,-3.366,0;1,0,0;-.5,.866,0;-.5,-2.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;2.5311,-3.116,0;2.0981,-3.866,0;-1.616,-.799,0;-1.116,.067,0;.366,-3.866,0;-.933,-3.116,0;-1.799,-.116,0;

Duplicates CHEMBL107833_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107833_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107833_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107833_s0_p7.sdf

Formula	C₄H₁₀N₄O₃
MW	162.15
InChIKey	RPHCSGPGZUWMRV-FVNFBLHMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-8.14
logP	-1.9338
PSA	135.58
MR	37.0025
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.6809
PM7_Total_Energy_ev	-2254.59075
PM7_Electronic_Energy_ev	-10916.09429
PM7_Dipole_Debye	12.0816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	185.43
PM7_COSMO_Volue_cubic_ang	179.94
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.769
PM7_Global_Hardness_ev	4.3845
PM7_Global_Softness_ev	0.22807617744326605
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-1.096125
PM7_Electrophilicity_ev	2.5670293362983236
OPENEYE_Name	(2~{S})-3-[(~{Z})-[amino-(hydroxyamino)methylene]amino]-2-azaniumyl-propanoate
SMILES	C(=O)(C(CN=C(N)NO)[NH3+])[O-]
Canonical_SMILES	ON/C(=NC[C@@H](C(=O)O)[NH3+])/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/h5,8H,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)/p+1/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,7,6,5,8,9,10,11/E:(9,10)/F:m/E:m/rA:21cCCCCNNN+NOO-OHHHHHHHHHH/rB:;;s1s3;w2s3;s2;s4;s2;d1;s1;s8;s3;s3;s4;s6;s6;s7;s7;s8;s11;s7;/rC:;1.2321,-2.866,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;2.0981,-3.366,0;-1.366,-.366,0;.366,-3.366,0;1,0,0;-.5,.866,0;-.5,-2.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;2.5311,-3.116,0;2.0981,-3.866,0;-1.616,-.799,0;-1.116,.067,0;.366,-3.866,0;-.933,-3.116,0;-1.799,-.116,0;
Duplicates	CHEMBL107833_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107833_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107833_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107833_s0_p7.sdf