CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46563 (13642)

Formula C₉H₁₃N₂O₇P

MW 292.18

InChIKey KOQACCDGALTLCX-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.93

logP -0.999

PSA 140.92

MR 61.1919

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.07297

PM7_Total_Energy_ev -3898.53618

PM7_Electronic_Energy_ev -24307.35857

PM7_Dipole_Debye 7.4283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 270.15

PM7_COSMO_Volue_cubic_ang 301.95

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 8.936

PM7_Global_Hardness_ev 4.468

PM7_Global_Softness_ev 0.22381378692927484

PM7_Chemical_Potential_ev -5.182

PM7_Electronigativity_ev 5.182

PM7_Back_Donation_Energy_ev -1.117

PM7_Electrophilicity_ev 3.005049686660698

OPENEYE_Name [(2~{R},3~{S},5~{R})-3-hydroxy-5-(2-oxopyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1cn(c(=O)nc1)C2CC(C(O2)COP(=O)(O)O)O

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cccnc1=O

InChI 1/C9H13N2O7P/c12-6-4-8(11-3-1-2-10-9(11)13)18-7(6)5-17-19(14,15)16/h1-3,6-8,12H,4-5H2,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C9H13N2O7P/c12-6-4-8(11-3-1-2-10-9(11)13)18-7(6)5-17-19(14,15)16/h1-3,6-8,12H,4-5H2,(H2,14,15,16)/t6-,7+,8+/m0/s1

AuxInfo 1/1/N:1,3,2,5,9,6,7,8,4,10,11,15,12,13,16,17,18,14,19/E:(14,15,16)/F:1,3,2,5,9,6,7,8,4,10,11,15,12,16,17,13,18,14,19/E:(14,15)/rA:32cCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;d3s4;s2s4s8;d4;;s7s8;s6;;;s9;d13s16s17s18;s1;s2;s3;s5;s5;s6;s7;s8;s9;s9;s15;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-4.6537,.9597,0;-.1273,2.406,0;-1.0843,5.1667,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;-.9789,5.6555,0;-4.7843,2.3261,0;-2.7886,.5891,0;

Duplicates ChEBI46563

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46563.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46563.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46563.sdf

Formula	C₉H₁₃N₂O₇P
MW	292.18
InChIKey	KOQACCDGALTLCX-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.93
logP	-0.999
PSA	140.92
MR	61.1919
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.07297
PM7_Total_Energy_ev	-3898.53618
PM7_Electronic_Energy_ev	-24307.35857
PM7_Dipole_Debye	7.4283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	270.15
PM7_COSMO_Volue_cubic_ang	301.95
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	8.936
PM7_Global_Hardness_ev	4.468
PM7_Global_Softness_ev	0.22381378692927484
PM7_Chemical_Potential_ev	-5.182
PM7_Electronigativity_ev	5.182
PM7_Back_Donation_Energy_ev	-1.117
PM7_Electrophilicity_ev	3.005049686660698
OPENEYE_Name	[(2~{R},3~{S},5~{R})-3-hydroxy-5-(2-oxopyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1cn(c(=O)nc1)C2CC(C(O2)COP(=O)(O)O)O
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cccnc1=O
InChI	1/C9H13N2O7P/c12-6-4-8(11-3-1-2-10-9(11)13)18-7(6)5-17-19(14,15)16/h1-3,6-8,12H,4-5H2,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C9H13N2O7P/c12-6-4-8(11-3-1-2-10-9(11)13)18-7(6)5-17-19(14,15)16/h1-3,6-8,12H,4-5H2,(H2,14,15,16)/t6-,7+,8+/m0/s1
AuxInfo	1/1/N:1,3,2,5,9,6,7,8,4,10,11,15,12,13,16,17,18,14,19/E:(14,15,16)/F:1,3,2,5,9,6,7,8,4,10,11,15,12,16,17,13,18,14,19/E:(14,15)/rA:32cCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;d3s4;s2s4s8;d4;;s7s8;s6;;;s9;d13s16s17s18;s1;s2;s3;s5;s5;s6;s7;s8;s9;s9;s15;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-4.6537,.9597,0;-.1273,2.406,0;-1.0843,5.1667,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;-.9789,5.6555,0;-4.7843,2.3261,0;-2.7886,.5891,0;
Duplicates	ChEBI46563
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46563.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46563.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46563.sdf