CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189031_s0_p0_t0 (103302)

Formula C₁₀H₁₂N₅O₇P

MW 345.21

InChIKey RHETUNQYPUFVLA-MFRLORTNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -5.25

logP -3.9141

PSA 202.26

MR 79.2739

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.58813

PM7_Total_Energy_ev -4563.99055

PM7_Electronic_Energy_ev -30624.41617

PM7_Dipole_Debye 8.35623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -1.88

PM7_COSMO_Area_square_ang 303.37

PM7_COSMO_Volue_cubic_ang 336.2

PM7_Electron_Affinity_ev 1.88

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 7.35

PM7_Global_Hardness_ev 3.675

PM7_Global_Softness_ev 0.272108843537415

PM7_Chemical_Potential_ev -5.555

PM7_Electronigativity_ev 5.555

PM7_Back_Donation_Energy_ev -0.91875

PM7_Electrophilicity_ev 4.19837074829932

OPENEYE_Name (6~{R})-2-amino-6-[(2~{R},4~{R},5~{R})-2,5-dihydroxy-2-oxo-1,3,2$l^{5}-dioxaphosphinane-4-carbonyl]-6,7-dihydropteridin-3-ium-1-id-4-one

SMILES c12=NC(CN=c1[n-]c([nH+]c2=O)N)C(=O)C3C(COP(=O)(O3)O)O

Canonical_SMILES Nc1[nH]c(=O)c2=N[C@H](CN=c2[nH]1)C(=O)[C@@H]1O[P@](=O)(O)OC[C@H]1O

InChI 1/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h3-4,7,16H,1-2H2,(H4,11,12,14,15,18,19,20)/f/h15,19H,11H2

InChI_3D 1S/C10H13N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h3-4,7,15-16H,1-2,11H2,(H,12,14)(H,19,20)/t3-,4-,7-/m1/s1

AuxInfo 1/6/N:6,7,8,10,1,5,9,2,3,4,15,13,12,11,14,21,17,16,18,22,19,20,23/E:(19,20)/F:6,7,8,10,1,5,9,2,3,4,15,13,12,11,14,21,17,16,22,18,19,20,23/rA:35cCCCCCCCCCCN-NNN+NOOOOOOOPHHHHHHHHHHHH/rB:s1;s1;;;;;s5s6;s5;s7s9;s2s4;d1s8;d2s6;s3d4;s4;d3;d5;;s7;s9;s10;;d18s19s20s22;s6;s6;s7;s7;s8;s9;s10;s14;s15;s15;s21;s22;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.3402,-.9403,0;0,1.0057,0;-2.9545,-1.711,0;;-1.3247,-1.1159,0;-2.3092,-.9404,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;.304,-1.7052,0;-1.962,-3.7662,0;-2.6154,-2.657,0;-.9792,-2.0543,0;-1.7092,.7035,0;-.757,-3.3223,0;-1.6245,-2.8248,0;-.4922,.9179,0;-.1728,1.4749,0;-3.2756,-1.3277,0;-3.3883,-1.9598,0;-.4925,.0864,0;-1.3247,-.6159,0;-2.7422,-.6905,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-2.0303,1.0868,0;-.7556,-3.8223,0;

Duplicates ChEBI189031_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p0_t0.sdf

Formula	C₁₀H₁₂N₅O₇P
MW	345.21
InChIKey	RHETUNQYPUFVLA-MFRLORTNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-5.25
logP	-3.9141
PSA	202.26
MR	79.2739
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.58813
PM7_Total_Energy_ev	-4563.99055
PM7_Electronic_Energy_ev	-30624.41617
PM7_Dipole_Debye	8.35623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-1.88
PM7_COSMO_Area_square_ang	303.37
PM7_COSMO_Volue_cubic_ang	336.2
PM7_Electron_Affinity_ev	1.88
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	7.35
PM7_Global_Hardness_ev	3.675
PM7_Global_Softness_ev	0.272108843537415
PM7_Chemical_Potential_ev	-5.555
PM7_Electronigativity_ev	5.555
PM7_Back_Donation_Energy_ev	-0.91875
PM7_Electrophilicity_ev	4.19837074829932
OPENEYE_Name	(6~{R})-2-amino-6-[(2~{R},4~{R},5~{R})-2,5-dihydroxy-2-oxo-1,3,2$l^{5}-dioxaphosphinane-4-carbonyl]-6,7-dihydropteridin-3-ium-1-id-4-one
SMILES	c12=NC(CN=c1[n-]c([nH+]c2=O)N)C(=O)C3C(COP(=O)(O3)O)O
Canonical_SMILES	Nc1[nH]c(=O)c2=N[C@H](CN=c2[nH]1)C(=O)[C@@H]1O[P@](=O)(O)OC[C@H]1O
InChI	1/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h3-4,7,16H,1-2H2,(H4,11,12,14,15,18,19,20)/f/h15,19H,11H2
InChI_3D	1S/C10H13N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h3-4,7,15-16H,1-2,11H2,(H,12,14)(H,19,20)/t3-,4-,7-/m1/s1
AuxInfo	1/6/N:6,7,8,10,1,5,9,2,3,4,15,13,12,11,14,21,17,16,18,22,19,20,23/E:(19,20)/F:6,7,8,10,1,5,9,2,3,4,15,13,12,11,14,21,17,16,22,18,19,20,23/rA:35cCCCCCCCCCCN-NNN+NOOOOOOOPHHHHHHHHHHHH/rB:s1;s1;;;;;s5s6;s5;s7s9;s2s4;d1s8;d2s6;s3d4;s4;d3;d5;;s7;s9;s10;;d18s19s20s22;s6;s6;s7;s7;s8;s9;s10;s14;s15;s15;s21;s22;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.3402,-.9403,0;0,1.0057,0;-2.9545,-1.711,0;;-1.3247,-1.1159,0;-2.3092,-.9404,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;.304,-1.7052,0;-1.962,-3.7662,0;-2.6154,-2.657,0;-.9792,-2.0543,0;-1.7092,.7035,0;-.757,-3.3223,0;-1.6245,-2.8248,0;-.4922,.9179,0;-.1728,1.4749,0;-3.2756,-1.3277,0;-3.3883,-1.9598,0;-.4925,.0864,0;-1.3247,-.6159,0;-2.7422,-.6905,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-2.0303,1.0868,0;-.7556,-3.8223,0;
Duplicates	ChEBI189031_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189031_s0_p0_t0.sdf