CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02965_p7 (3246)

Formula C₅H₁₄N₄O₆PS

MW 289.22

InChIKey MDGVOXPIIICZEK-CCBJWZFNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.99

logP 0.0734

PSA 204.65

MR 59.396

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.37909

PM7_Total_Energy_ev -3675.56328

PM7_Electronic_Energy_ev -22692.88032

PM7_Dipole_Debye 10.13438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.071

PM7_LUMO_Energy_ev 3.954

PM7_COSMO_Area_square_ang 250.42

PM7_COSMO_Volue_cubic_ang 282.94

PM7_Electron_Affinity_ev -3.954

PM7_Ionization_Energy_ev 6.071

PM7_Energy_Gap_ev 10.025

PM7_Global_Hardness_ev 5.0125

PM7_Global_Softness_ev 0.19950124688279303

PM7_Chemical_Potential_ev -1.0585

PM7_Electronigativity_ev 1.0585

PM7_Back_Donation_Energy_ev -1.253125

PM7_Electrophilicity_ev 0.11176281795511223

OPENEYE_Name (2~{S})-5-[[amino-(sulfonatoamino)phosphoryl]amino]-2-azaniumyl-pentanoate

SMILES C(=O)(C(CCCNP(=O)(N)NS(=O)(=O)[O-])[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H](CCCN[P@@](=O)(NS(=O)(=O)O)N)[NH3+]

InChI 1/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/p-1/fC5H14N4O6PS/h6,8-9H,7H2/q-1

InChI_3D 1S/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/p+1/t4-,16+/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9,10,14,11,12,13,15,16,17/E:(10,11)(13,14,15)/F:m/E:m/CRV:17.6/rA:31cCCCCCN+NNNOOOOO-O-PSHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;;s4;;d1;;;;s1;;s7s8s9d11;s9d12d13s15;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s9;s6;/rC:;-2.2321,.134,0;-1.366,-.366,0;-3.0981,.634,0;-.5,-.866,0;.366,-1.366,0;-4.9641,2.134,0;-3.9641,1.134,0;-3.9641,3.134,0;1,0,0;-2.9641,2.134,0;-2.5981,2.7679,0;-3.5981,4.5,0;-.5,.866,0;-2.2321,4.134,0;-3.9641,2.134,0;-3.0981,3.634,0;-1.9821,.567,0;-2.4821,-.299,0;-1.616,-.799,0;-1.116,.067,0;-2.8481,1.067,0;-3.3481,.201,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;-5.2141,2.567,0;-5.2141,1.701,0;-4.3971,.884,0;-4.3971,3.384,0;.799,-1.616,0;

Duplicates DB02965_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02965_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02965_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02965_p7.sdf

Formula	C₅H₁₄N₄O₆PS
MW	289.22
InChIKey	MDGVOXPIIICZEK-CCBJWZFNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.99
logP	0.0734
PSA	204.65
MR	59.396
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.37909
PM7_Total_Energy_ev	-3675.56328
PM7_Electronic_Energy_ev	-22692.88032
PM7_Dipole_Debye	10.13438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.071
PM7_LUMO_Energy_ev	3.954
PM7_COSMO_Area_square_ang	250.42
PM7_COSMO_Volue_cubic_ang	282.94
PM7_Electron_Affinity_ev	-3.954
PM7_Ionization_Energy_ev	6.071
PM7_Energy_Gap_ev	10.025
PM7_Global_Hardness_ev	5.0125
PM7_Global_Softness_ev	0.19950124688279303
PM7_Chemical_Potential_ev	-1.0585
PM7_Electronigativity_ev	1.0585
PM7_Back_Donation_Energy_ev	-1.253125
PM7_Electrophilicity_ev	0.11176281795511223
OPENEYE_Name	(2~{S})-5-[[amino-(sulfonatoamino)phosphoryl]amino]-2-azaniumyl-pentanoate
SMILES	C(=O)(C(CCCNP(=O)(N)NS(=O)(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CCCN[P@@](=O)(NS(=O)(=O)O)N)[NH3+]
InChI	1/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/p-1/fC5H14N4O6PS/h6,8-9H,7H2/q-1
InChI_3D	1S/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/p+1/t4-,16+/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9,10,14,11,12,13,15,16,17/E:(10,11)(13,14,15)/F:m/E:m/CRV:17.6/rA:31cCCCCCN+NNNOOOOO-O-PSHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;;s4;;d1;;;;s1;;s7s8s9d11;s9d12d13s15;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s9;s6;/rC:;-2.2321,.134,0;-1.366,-.366,0;-3.0981,.634,0;-.5,-.866,0;.366,-1.366,0;-4.9641,2.134,0;-3.9641,1.134,0;-3.9641,3.134,0;1,0,0;-2.9641,2.134,0;-2.5981,2.7679,0;-3.5981,4.5,0;-.5,.866,0;-2.2321,4.134,0;-3.9641,2.134,0;-3.0981,3.634,0;-1.9821,.567,0;-2.4821,-.299,0;-1.616,-.799,0;-1.116,.067,0;-2.8481,1.067,0;-3.3481,.201,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;-5.2141,2.567,0;-5.2141,1.701,0;-4.3971,.884,0;-4.3971,3.384,0;.799,-1.616,0;
Duplicates	DB02965_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02965_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02965_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02965_p7.sdf