CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI530615 (108773)

Formula C₈H₁₂N₃O₆P

MW 277.17

InChIKey VWFCHDSQECPREK-MHZNRZFGNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.78

logP -1.0806

PSA 157.71

MR 61.8183

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.68159

PM7_Total_Energy_ev -3652.23208

PM7_Electronic_Energy_ev -21943.82221

PM7_Dipole_Debye 20.0988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.023

PM7_LUMO_Energy_ev 5.022

PM7_COSMO_Area_square_ang 258.85

PM7_COSMO_Volue_cubic_ang 288.64

PM7_Electron_Affinity_ev -5.022

PM7_Ionization_Energy_ev 0.023

PM7_Energy_Gap_ev 5.045

PM7_Global_Hardness_ev 2.5225

PM7_Global_Softness_ev 0.39643211100099107

PM7_Chemical_Potential_ev 2.4995

PM7_Electronigativity_ev -2.4995

PM7_Back_Donation_Energy_ev -0.630625

PM7_Electrophilicity_ev 1.2383548562933597

OPENEYE_Name 4-amino-1-[(2~{S})-3-hydroxy-2-(phosphonatomethoxy)propyl]pyrimidin-2-one

SMILES c1cn(c(=O)nc1N)CC(CO)OCP(=O)([O-])[O-]

Canonical_SMILES OC[C@H](Cn1ccc(nc1=O)N)OCP(=O)(O)O

InChI 1/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-2/fC8H12N3O6P/h9H2/q-2

InChI_3D 1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1

AuxInfo 1/1/N:1,2,5,6,7,8,3,4,11,9,10,16,14,12,13,15,17,18/E:(14,15,16)/F:m/E:m/rA:30cCCCCCCCCNNNO-O-OOOOPHHHHHHHHHHHH/rB:d1;s1;;;;;s5s6;d3s4;s2s4s5;s3;;;d4;;s6;s7s8;s7s12s13d15;s1;s2;s5;s5;s6;s6;s7;s7;s8;s11;s11;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,4.5126,0;-1.1326,3.5126,0;.8674,3.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-2.1326,2.5126,0;-2.1326,4.5126,0;2.6023,1.5026,0;-3.1326,3.5126,0;.8674,5.5126,0;-.1326,3.5126,0;-2.1326,3.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;-1.1326,3.0126,0;-1.1326,4.0126,0;1.3674,3.5126,0;.4344,-1.7476,0;1.3004,-1.7476,0;.4344,5.7626,0;

Duplicates ChEBI530615

mol2_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000530500-0000530749/ChEBI530615.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000530500-0000530749/ChEBI530615.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000530500-0000530749/ChEBI530615.sdf

Formula	C₈H₁₂N₃O₆P
MW	277.17
InChIKey	VWFCHDSQECPREK-MHZNRZFGNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.78
logP	-1.0806
PSA	157.71
MR	61.8183
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.68159
PM7_Total_Energy_ev	-3652.23208
PM7_Electronic_Energy_ev	-21943.82221
PM7_Dipole_Debye	20.0988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.023
PM7_LUMO_Energy_ev	5.022
PM7_COSMO_Area_square_ang	258.85
PM7_COSMO_Volue_cubic_ang	288.64
PM7_Electron_Affinity_ev	-5.022
PM7_Ionization_Energy_ev	0.023
PM7_Energy_Gap_ev	5.045
PM7_Global_Hardness_ev	2.5225
PM7_Global_Softness_ev	0.39643211100099107
PM7_Chemical_Potential_ev	2.4995
PM7_Electronigativity_ev	-2.4995
PM7_Back_Donation_Energy_ev	-0.630625
PM7_Electrophilicity_ev	1.2383548562933597
OPENEYE_Name	4-amino-1-[(2~{S})-3-hydroxy-2-(phosphonatomethoxy)propyl]pyrimidin-2-one
SMILES	c1cn(c(=O)nc1N)CC(CO)OCP(=O)([O-])[O-]
Canonical_SMILES	OC[C@H](Cn1ccc(nc1=O)N)OCP(=O)(O)O
InChI	1/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-2/fC8H12N3O6P/h9H2/q-2
InChI_3D	1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1
AuxInfo	1/1/N:1,2,5,6,7,8,3,4,11,9,10,16,14,12,13,15,17,18/E:(14,15,16)/F:m/E:m/rA:30cCCCCCCCCNNNO-O-OOOOPHHHHHHHHHHHH/rB:d1;s1;;;;;s5s6;d3s4;s2s4s5;s3;;;d4;;s6;s7s8;s7s12s13d15;s1;s2;s5;s5;s6;s6;s7;s7;s8;s11;s11;s16;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,4.5126,0;-1.1326,3.5126,0;.8674,3.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-2.1326,2.5126,0;-2.1326,4.5126,0;2.6023,1.5026,0;-3.1326,3.5126,0;.8674,5.5126,0;-.1326,3.5126,0;-2.1326,3.5126,0;-.4327,-.2506,0;-.4337,1.2538,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;-1.1326,3.0126,0;-1.1326,4.0126,0;1.3674,3.5126,0;.4344,-1.7476,0;1.3004,-1.7476,0;.4344,5.7626,0;
Duplicates	ChEBI530615
mol2_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000530500-0000530749/ChEBI530615.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000530500-0000530749/ChEBI530615.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000530500-0000530749/ChEBI530615.sdf