CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02965_p0 (3245)

Formula C₅H₁₅N₄O₆PS

MW 290.23

InChIKey MDGVOXPIIICZEK-ZLGINMELNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.7

logP 1.4905

PSA 203.03

MR 58.1383

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.89199

PM7_Total_Energy_ev -3686.95777

PM7_Electronic_Energy_ev -21461.89861

PM7_Dipole_Debye 2.68703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev 0.191

PM7_COSMO_Area_square_ang 276.47

PM7_COSMO_Volue_cubic_ang 298.31

PM7_Electron_Affinity_ev -0.191

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 9.072

PM7_Global_Hardness_ev 4.536

PM7_Global_Softness_ev 0.2204585537918871

PM7_Chemical_Potential_ev -4.345

PM7_Electronigativity_ev 4.345

PM7_Back_Donation_Energy_ev -1.134

PM7_Electrophilicity_ev 2.081021274250441

OPENEYE_Name (2~{S})-2-amino-5-[[amino-(sulfoamino)phosphoryl]amino]pentanoic acid

SMILES C(=O)(C(CCCNP(=O)(N)NS(=O)(=O)O)N)O

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

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)/f/h8-10,13H,7H2

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)/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:2,3,4,5,1,6,7,8,9,14,10,11,15,12,13,16,17/E:(14,15)/CRV:17.6/rA:32cCCCCCNNNNOOOOOOPSHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;;s4;;d1;;;;s1;;s7s8s9d11;s9d12d13s15;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s9;s14;s15;/rC:;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;-1.366,-.366,0;3.9641,-3.866,0;2.9641,-2.866,0;2.9641,-4.866,0;1,0,0;1.9641,-3.866,0;1.5981,-4.5,0;2.5981,-6.2321,0;-.5,.866,0;1.2321,-5.866,0;2.9641,-3.866,0;2.0981,-5.366,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;4.2141,-4.299,0;4.2141,-3.433,0;3.3971,-2.616,0;3.3971,-5.116,0;-.25,1.299,0;.799,-5.616,0;

Duplicates DB02965_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02965_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02965_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02965_p0.sdf

Formula	C₅H₁₅N₄O₆PS
MW	290.23
InChIKey	MDGVOXPIIICZEK-ZLGINMELNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.7
logP	1.4905
PSA	203.03
MR	58.1383
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.89199
PM7_Total_Energy_ev	-3686.95777
PM7_Electronic_Energy_ev	-21461.89861
PM7_Dipole_Debye	2.68703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	0.191
PM7_COSMO_Area_square_ang	276.47
PM7_COSMO_Volue_cubic_ang	298.31
PM7_Electron_Affinity_ev	-0.191
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	9.072
PM7_Global_Hardness_ev	4.536
PM7_Global_Softness_ev	0.2204585537918871
PM7_Chemical_Potential_ev	-4.345
PM7_Electronigativity_ev	4.345
PM7_Back_Donation_Energy_ev	-1.134
PM7_Electrophilicity_ev	2.081021274250441
OPENEYE_Name	(2~{S})-2-amino-5-[[amino-(sulfoamino)phosphoryl]amino]pentanoic acid
SMILES	C(=O)(C(CCCNP(=O)(N)NS(=O)(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H](CCCN[P@@](=O)(NS(=O)(=O)O)N)N
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)/f/h8-10,13H,7H2
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)/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:2,3,4,5,1,6,7,8,9,14,10,11,15,12,13,16,17/E:(14,15)/CRV:17.6/rA:32cCCCCCNNNNOOOOOOPSHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;;s4;;d1;;;;s1;;s7s8s9d11;s9d12d13s15;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s9;s14;s15;/rC:;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;-1.366,-.366,0;3.9641,-3.866,0;2.9641,-2.866,0;2.9641,-4.866,0;1,0,0;1.9641,-3.866,0;1.5981,-4.5,0;2.5981,-6.2321,0;-.5,.866,0;1.2321,-5.866,0;2.9641,-3.866,0;2.0981,-5.366,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;4.2141,-4.299,0;4.2141,-3.433,0;3.3971,-2.616,0;3.3971,-5.116,0;-.25,1.299,0;.799,-5.616,0;
Duplicates	DB02965_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02965_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02965_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02965_p0.sdf