CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9508_s0_p0 (4335)

Formula C₈H₁₉N₄O₆P

MW 298.24

InChIKey FRAIHXIYAIPKII-QJRYFQQSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.73

logP -0.1912

PSA 168.01

MR 66.3329

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.9222

PM7_Total_Energy_ev -3933.22588

PM7_Electronic_Energy_ev -26189.90929

PM7_Dipole_Debye 4.28581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -0.531

PM7_COSMO_Area_square_ang 289.9

PM7_COSMO_Volue_cubic_ang 339.77

PM7_Electron_Affinity_ev 0.531

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 2.710831974848626

OPENEYE_Name (2~{S})-2-(dimethylamino)-3-[2-guanidinoethoxy(hydroxy)phosphoryl]oxy-propanoic acid

SMILES C(=O)(C(COP(=O)(O)OCCNC(=N)N)N(C)C)O

Canonical_SMILES NC(=N)NCCO[P@@](=O)(OC[C@@H](C(=O)O)N(C)C)O

InChI 1/C8H19N4O6P/c1-12(2)6(7(13)14)5-18-19(15,16)17-4-3-11-8(9)10/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H4,9,10,11)/f/h9,11,13,15H,10H2

InChI_3D 1S/C8H19N4O6P/c1-12(2)6(7(13)14)5-18-19(15,16)17-4-3-11-8(9)10/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H4,9,10,11)/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,10,11,12,13,15,14,16,17,18,19/E:(1,2)(9,10)(13,14)(15,16)/F:3,4,5,6,7,8,1,2,9,10,11,12,15,13,16,14,17,18,19/E:(1,2)/rA:38cCCCCCCCCNNNNOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s7;w2;s2;s2s5;s3s4s8;d1;;s1;;s6;s7;d14s16s17s18;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s15;s16;/rC:;-.0981,4.0981,0;-2,-1.7321,0;-.5,-2.5981,0;-1.5981,3.2321,0;-2.0981,2.366,0;-1.366,-.366,0;-.5,-.866,0;.4019,3.2321,0;.4019,4.9641,0;-1.0981,4.0981,0;-1,-1.7321,0;1,0,0;-3.9641,1.134,0;-.5,.866,0;-3.5981,-.2321,0;-2.5981,1.5,0;-2.2321,.134,0;-3.0981,.634,0;-2,-1.2321,0;-2,-2.2321,0;-2.5,-1.7321,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-1.1651,2.9821,0;-2.0311,3.4821,0;-2.5311,2.616,0;-1.6651,2.116,0;-1.116,.067,0;-1.616,-.799,0;-.067,-1.116,0;.1519,2.799,0;.1519,5.3971,0;.9019,4.9641,0;-1.3481,4.5311,0;-.25,1.299,0;-4.0981,-.2321,0;

Duplicates ChEBI9508_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9508_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9508_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9508_s0_p0.sdf

Formula	C₈H₁₉N₄O₆P
MW	298.24
InChIKey	FRAIHXIYAIPKII-QJRYFQQSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.73
logP	-0.1912
PSA	168.01
MR	66.3329
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.9222
PM7_Total_Energy_ev	-3933.22588
PM7_Electronic_Energy_ev	-26189.90929
PM7_Dipole_Debye	4.28581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-0.531
PM7_COSMO_Area_square_ang	289.9
PM7_COSMO_Volue_cubic_ang	339.77
PM7_Electron_Affinity_ev	0.531
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	2.710831974848626
OPENEYE_Name	(2~{S})-2-(dimethylamino)-3-[2-guanidinoethoxy(hydroxy)phosphoryl]oxy-propanoic acid
SMILES	C(=O)(C(COP(=O)(O)OCCNC(=N)N)N(C)C)O
Canonical_SMILES	NC(=N)NCCO[P@@](=O)(OC[C@@H](C(=O)O)N(C)C)O
InChI	1/C8H19N4O6P/c1-12(2)6(7(13)14)5-18-19(15,16)17-4-3-11-8(9)10/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H4,9,10,11)/f/h9,11,13,15H,10H2
InChI_3D	1S/C8H19N4O6P/c1-12(2)6(7(13)14)5-18-19(15,16)17-4-3-11-8(9)10/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H4,9,10,11)/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,10,11,12,13,15,14,16,17,18,19/E:(1,2)(9,10)(13,14)(15,16)/F:3,4,5,6,7,8,1,2,9,10,11,12,15,13,16,14,17,18,19/E:(1,2)/rA:38cCCCCCCCCNNNNOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s7;w2;s2;s2s5;s3s4s8;d1;;s1;;s6;s7;d14s16s17s18;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s15;s16;/rC:;-.0981,4.0981,0;-2,-1.7321,0;-.5,-2.5981,0;-1.5981,3.2321,0;-2.0981,2.366,0;-1.366,-.366,0;-.5,-.866,0;.4019,3.2321,0;.4019,4.9641,0;-1.0981,4.0981,0;-1,-1.7321,0;1,0,0;-3.9641,1.134,0;-.5,.866,0;-3.5981,-.2321,0;-2.5981,1.5,0;-2.2321,.134,0;-3.0981,.634,0;-2,-1.2321,0;-2,-2.2321,0;-2.5,-1.7321,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-1.1651,2.9821,0;-2.0311,3.4821,0;-2.5311,2.616,0;-1.6651,2.116,0;-1.116,.067,0;-1.616,-.799,0;-.067,-1.116,0;.1519,2.799,0;.1519,5.3971,0;.9019,4.9641,0;-1.3481,4.5311,0;-.25,1.299,0;-4.0981,-.2321,0;
Duplicates	ChEBI9508_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9508_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9508_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9508_s0_p0.sdf