CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16585_s0_p0 (5746)

Formula C₆H₁₅N₄O₆P

MW 270.18

InChIKey GSDBGCKBBJVPNC-DWZHFWHDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -6.61

logP -0.0938

PSA 190.79

MR 56.5303

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.46502

PM7_Total_Energy_ev -3634.07527

PM7_Electronic_Energy_ev -22491.31286

PM7_Dipole_Debye 2.53826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 250.16

PM7_COSMO_Volue_cubic_ang 283.43

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 2.917870026209197

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

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

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

InChI 1/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/f/h8,10-11,13H,9H2

InChI_3D 1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,9,7,8,10,11,13,12,14,15,16,17/E:(8,9)(11,12)(13,14)/F:3,4,5,6,1,2,9,7,8,10,13,11,14,12,15,16,17/rA:32cCCCCCCNNNNOOOOOOPHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;w2;s2;s6;s2s3;d1;;s1;;s4;s5;d12s14s15s16;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s13;s14;/rC:;3.5981,1.9641,0;3.5981,.2321,0;3.0981,-.634,0;.366,-1.366,0;-.5,-.866,0;2.5981,1.9641,0;4.0981,2.8301,0;-1.366,-.366,0;4.0981,1.0981,0;1,0,0;2.9641,-2.866,0;-.5,.866,0;1.5981,-3.2321,0;2.5981,-1.5,0;1.2321,-1.866,0;2.0981,-2.366,0;3.1651,.4821,0;4.0311,-.0179,0;3.5311,-.884,0;2.6651,-.384,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;2.3481,1.5311,0;3.8481,3.2631,0;4.5981,2.8301,0;-1.799,-.616,0;-1.366,.134,0;4.5981,1.0981,0;-.25,1.299,0;1.8481,-3.6651,0;

Duplicates ChEBI16585_s0_p0;ChEBI25072_s0_p0;ChEBI32969_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16585_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16585_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16585_s0_p0.sdf

Formula	C₆H₁₅N₄O₆P
MW	270.18
InChIKey	GSDBGCKBBJVPNC-DWZHFWHDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-6.61
logP	-0.0938
PSA	190.79
MR	56.5303
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.46502
PM7_Total_Energy_ev	-3634.07527
PM7_Electronic_Energy_ev	-22491.31286
PM7_Dipole_Debye	2.53826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	250.16
PM7_COSMO_Volue_cubic_ang	283.43
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	2.917870026209197
OPENEYE_Name	(2~{S})-2-amino-3-[2-guanidinoethoxy(hydroxy)phosphoryl]oxy-propanoic acid
SMILES	C(=O)(C(COP(=O)(O)OCCNC(=N)N)N)O
Canonical_SMILES	NC(=N)NCCO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/f/h8,10-11,13H,9H2
InChI_3D	1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,9,7,8,10,11,13,12,14,15,16,17/E:(8,9)(11,12)(13,14)/F:3,4,5,6,1,2,9,7,8,10,13,11,14,12,15,16,17/rA:32cCCCCCCNNNNOOOOOOPHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;w2;s2;s6;s2s3;d1;;s1;;s4;s5;d12s14s15s16;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s13;s14;/rC:;3.5981,1.9641,0;3.5981,.2321,0;3.0981,-.634,0;.366,-1.366,0;-.5,-.866,0;2.5981,1.9641,0;4.0981,2.8301,0;-1.366,-.366,0;4.0981,1.0981,0;1,0,0;2.9641,-2.866,0;-.5,.866,0;1.5981,-3.2321,0;2.5981,-1.5,0;1.2321,-1.866,0;2.0981,-2.366,0;3.1651,.4821,0;4.0311,-.0179,0;3.5311,-.884,0;2.6651,-.384,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;2.3481,1.5311,0;3.8481,3.2631,0;4.5981,2.8301,0;-1.799,-.616,0;-1.366,.134,0;4.5981,1.0981,0;-.25,1.299,0;1.8481,-3.6651,0;
Duplicates	ChEBI16585_s0_p0;ChEBI25072_s0_p0;ChEBI32969_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16585_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16585_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16585_s0_p0.sdf