CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44074_t0 (13320)

Formula C₁₀H₁₄N₅O₆PS₂

MW 395.34

InChIKey HPEUEJRPDGMIMY-KCNXYAKONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.52

logP 0.3207

PSA 259.23

MR 97.2846

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.09593

PM7_Total_Energy_ev -4651.57034

PM7_Electronic_Energy_ev -33022.15159

PM7_Dipole_Debye 5.58904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.433

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 340.04

PM7_COSMO_Volue_cubic_ang 388.92

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 7.433

PM7_Energy_Gap_ev 6.849

PM7_Global_Hardness_ev 3.4245

PM7_Global_Softness_ev 0.2920134326179004

PM7_Chemical_Potential_ev -4.0085

PM7_Electronigativity_ev 4.0085

PM7_Back_Donation_Energy_ev -0.856125

PM7_Electrophilicity_ev 2.3460464666374654

OPENEYE_Name [(5~{a}~{R},8~{R},9~{a}~{R})-2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5~{a},8,9~{a},10-hexahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate

SMILES c12c(nc([nH]c1=O)N)NC3C(N2)C(=C(C(O3)COP(=O)(O)O)S)S

Canonical_SMILES SC1=C(S)[C@H]2[C@@H](O[C@@H]1COP(=O)(O)O)Nc1c(N2)c(=O)[nH]c(n1)N

InChI 1/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/f/h13,15,17-18H,11H2

InChI_3D 1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1

AuxInfo 1/1/N:10,8,7,1,3,2,4,5,9,6,15,12,13,11,14,16,17,19,20,21,18,22,24,23/E:(17,18,19)/F:10,8,7,1,3,2,4,5,9,6,15,12,13,11,14,16,19,20,17,21,18,22,24,23/E:(17,18)/rA:38cCCCCCCCCCCNNNNNOOOOOOPSSHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s7;s8;s4d6;s1s7;s4s9;s5s6;s6;d5;;s8s9;;;s10;d17s19s20s21;s2;s3;s7;s8;s9;s10;s10;s12;s13;s14;s15;s15;s19;s20;s23;s24;/rC:-3.48,1.0053,0;-.8743,1.5146,0;-.0004,1.0081,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;-1.7423,1.0075,0;;-1.742,-.0006,0;.5961,-1.6453,0;-4.3479,-.4981,0;-2.6146,1.512,0;-2.612,-.4992,0;-5.2158,1.0053,0;-6.7301,-.8775,0;-4.3479,2.5131,0;1.6181,-4.4659,0;-.8736,-.5016,0;.3372,-3.8664,0;2.2176,-3.1851,0;.9368,-2.5855,0;1.2774,-3.5257,0;-.876,2.5146,0;.8659,1.5075,0;-1.7434,1.5075,0;.4924,.0866,0;-1.7427,-.5006,0;1.0662,-1.475,0;.126,-1.8157,0;-2.6159,2.012,0;-2.6125,-.9992,0;-5.6495,1.254,0;-6.7294,-1.3774,0;-7.1635,-.6281,0;.2497,-4.3586,0;2.3052,-2.6928,0;-1.3095,2.7638,0;.8663,2.0075,0;

Duplicates ChEBI44074_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44074_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44074_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44074_t0.sdf

Formula	C₁₀H₁₄N₅O₆PS₂
MW	395.34
InChIKey	HPEUEJRPDGMIMY-KCNXYAKONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.52
logP	0.3207
PSA	259.23
MR	97.2846
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.09593
PM7_Total_Energy_ev	-4651.57034
PM7_Electronic_Energy_ev	-33022.15159
PM7_Dipole_Debye	5.58904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.433
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	340.04
PM7_COSMO_Volue_cubic_ang	388.92
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	7.433
PM7_Energy_Gap_ev	6.849
PM7_Global_Hardness_ev	3.4245
PM7_Global_Softness_ev	0.2920134326179004
PM7_Chemical_Potential_ev	-4.0085
PM7_Electronigativity_ev	4.0085
PM7_Back_Donation_Energy_ev	-0.856125
PM7_Electrophilicity_ev	2.3460464666374654
OPENEYE_Name	[(5~{a}~{R},8~{R},9~{a}~{R})-2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5~{a},8,9~{a},10-hexahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate
SMILES	c12c(nc([nH]c1=O)N)NC3C(N2)C(=C(C(O3)COP(=O)(O)O)S)S
Canonical_SMILES	SC1=C(S)[C@H]2[C@@H](O[C@@H]1COP(=O)(O)O)Nc1c(N2)c(=O)[nH]c(n1)N
InChI	1/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/f/h13,15,17-18H,11H2
InChI_3D	1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1
AuxInfo	1/1/N:10,8,7,1,3,2,4,5,9,6,15,12,13,11,14,16,17,19,20,21,18,22,24,23/E:(17,18,19)/F:10,8,7,1,3,2,4,5,9,6,15,12,13,11,14,16,19,20,17,21,18,22,24,23/E:(17,18)/rA:38cCCCCCCCCCCNNNNNOOOOOOPSSHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s7;s8;s4d6;s1s7;s4s9;s5s6;s6;d5;;s8s9;;;s10;d17s19s20s21;s2;s3;s7;s8;s9;s10;s10;s12;s13;s14;s15;s15;s19;s20;s23;s24;/rC:-3.48,1.0053,0;-.8743,1.5146,0;-.0004,1.0081,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;-1.7423,1.0075,0;;-1.742,-.0006,0;.5961,-1.6453,0;-4.3479,-.4981,0;-2.6146,1.512,0;-2.612,-.4992,0;-5.2158,1.0053,0;-6.7301,-.8775,0;-4.3479,2.5131,0;1.6181,-4.4659,0;-.8736,-.5016,0;.3372,-3.8664,0;2.2176,-3.1851,0;.9368,-2.5855,0;1.2774,-3.5257,0;-.876,2.5146,0;.8659,1.5075,0;-1.7434,1.5075,0;.4924,.0866,0;-1.7427,-.5006,0;1.0662,-1.475,0;.126,-1.8157,0;-2.6159,2.012,0;-2.6125,-.9992,0;-5.6495,1.254,0;-6.7294,-1.3774,0;-7.1635,-.6281,0;.2497,-4.3586,0;2.3052,-2.6928,0;-1.3095,2.7638,0;.8663,2.0075,0;
Duplicates	ChEBI44074_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44074_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44074_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044000-0000044249/ChEBI44074_t0.sdf