CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27541_s0_t1 (7664)

Formula C₁₀H₁₁N₄O₇P

MW 330.19

InChIKey ZBYANJXDRKOFGI-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.19

logP -0.8921

PSA 161.5

MR 69.6155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.73975

PM7_Total_Energy_ev -4363.97573

PM7_Electronic_Energy_ev -29308.9671

PM7_Dipole_Debye 23.7485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.741

PM7_LUMO_Energy_ev -2.804

PM7_COSMO_Area_square_ang 280.56

PM7_COSMO_Volue_cubic_ang 314.71

PM7_Electron_Affinity_ev 2.804

PM7_Ionization_Energy_ev 7.741

PM7_Energy_Gap_ev 4.937

PM7_Global_Hardness_ev 2.4685

PM7_Global_Softness_ev 0.40510431436094796

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -0.617125

PM7_Electrophilicity_ev 5.630799321450273

OPENEYE_Name 9-[(4~{a}~{S},6~{R},7~{R},7~{a}~{S})-7-hydroxy-2-oxido-2-oxo-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,7-dihydropurin-9-ium-6-one

SMILES c1[nH]c2c([n+]1C3C(C4C(O3)COP(=O)(O4)[O-])O)nc[nH]c2=O

Canonical_SMILES O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@@H]2O[C@H]1n1c[nH]c2c1nc[nH]c2=O

InChI 1/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H2,11,12,16,17,18)/f/h12-13H

InChI_3D 1S/C10H12N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,13,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6+,7+,10+/m0/s1

AuxInfo 1/6/N:6,2,1,7,3,9,8,4,5,10,12,13,11,14,20,19,15,21,16,17,18,22/E:(17,18)/F:m/E:m/rA:33cCCCCCCCCCCNNNN+OOOOOOO-PHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;s1s3;d2s4;s2s5;d1s4s10;;s6;s7s10;s8;d5;s9;;d15s16s18s21;s1;s2;s6;s6;s7;s8;s9;s10;s11;s13;s20;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;.2271,-4.5745,0;1.0442,-3.9882,0;1.9642,-4.398,0;2.6382,-3.6497,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.9772,-6.6767,0;.3379,-5.574,0;1.1498,-2.9867,0;2.0647,-5.3929,0;0,1,0;4.0542,-2.6213,0;.6982,-6.8127,0;1.2567,-5.9832,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-.2533,-4.7132,0;.0088,-4.1246,0;1.0949,-4.4856,0;2.4394,-4.5535,0;2.9727,-4.0213,0;2.5916,-2.574,0;1.9803,.2786,0;-1.3017,-.2592,0;4.5109,-2.8247,0;

Duplicates ChEBI27541_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27541_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27541_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27541_s0_t1.sdf

Formula	C₁₀H₁₁N₄O₇P
MW	330.19
InChIKey	ZBYANJXDRKOFGI-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.19
logP	-0.8921
PSA	161.5
MR	69.6155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.73975
PM7_Total_Energy_ev	-4363.97573
PM7_Electronic_Energy_ev	-29308.9671
PM7_Dipole_Debye	23.7485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.741
PM7_LUMO_Energy_ev	-2.804
PM7_COSMO_Area_square_ang	280.56
PM7_COSMO_Volue_cubic_ang	314.71
PM7_Electron_Affinity_ev	2.804
PM7_Ionization_Energy_ev	7.741
PM7_Energy_Gap_ev	4.937
PM7_Global_Hardness_ev	2.4685
PM7_Global_Softness_ev	0.40510431436094796
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-0.617125
PM7_Electrophilicity_ev	5.630799321450273
OPENEYE_Name	9-[(4~{a}~{S},6~{R},7~{R},7~{a}~{S})-7-hydroxy-2-oxido-2-oxo-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,7-dihydropurin-9-ium-6-one
SMILES	c1[nH]c2c([n+]1C3C(C4C(O3)COP(=O)(O4)[O-])O)nc[nH]c2=O
Canonical_SMILES	O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@@H]2O[C@H]1n1c[nH]c2c1nc[nH]c2=O
InChI	1/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H2,11,12,16,17,18)/f/h12-13H
InChI_3D	1S/C10H12N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,13,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6+,7+,10+/m0/s1
AuxInfo	1/6/N:6,2,1,7,3,9,8,4,5,10,12,13,11,14,20,19,15,21,16,17,18,22/E:(17,18)/F:m/E:m/rA:33cCCCCCCCCCCNNNN+OOOOOOO-PHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s8;s9;s1s3;d2s4;s2s5;d1s4s10;;s6;s7s10;s8;d5;s9;;d15s16s18s21;s1;s2;s6;s6;s7;s8;s9;s10;s11;s13;s20;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;.2271,-4.5745,0;1.0442,-3.9882,0;1.9642,-4.398,0;2.6382,-3.6497,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.9772,-6.6767,0;.3379,-5.574,0;1.1498,-2.9867,0;2.0647,-5.3929,0;0,1,0;4.0542,-2.6213,0;.6982,-6.8127,0;1.2567,-5.9832,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-.2533,-4.7132,0;.0088,-4.1246,0;1.0949,-4.4856,0;2.4394,-4.5535,0;2.9727,-4.0213,0;2.5916,-2.574,0;1.9803,.2786,0;-1.3017,-.2592,0;4.5109,-2.8247,0;
Duplicates	ChEBI27541_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27541_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27541_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27541_s0_t1.sdf