CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178170_s0_t0 (94317)

Formula C₁₀H₁₇N₇O₆

MW 331.29

InChIKey PTHGRTJYAZWBTI-YOPAIFQJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.97

logP -2.9776

PSA 211.28

MR 86.1978

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.90841

PM7_Total_Energy_ev -4528.64872

PM7_Electronic_Energy_ev -33905.36414

PM7_Dipole_Debye 9.02336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.003

PM7_LUMO_Energy_ev 0.153

PM7_COSMO_Area_square_ang 304.34

PM7_COSMO_Volue_cubic_ang 347.63

PM7_Electron_Affinity_ev -0.153

PM7_Ionization_Energy_ev 8.003

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -3.925

PM7_Electronigativity_ev 3.925

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 1.8888701569396764

OPENEYE_Name [(3~{a}~{S},4~{S},10~{a}~{S})-2,6-diamino-10,10-dihydroxy-5-oxido-3~{a},4,8,9-tetrahydro-1~{H}-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl ~{N}-hydroxycarbamate

SMILES C1(=NC2C([N+](=C(N3C2(N1)C(CC3)(O)O)N)[O-])COC(=O)NO)N

Canonical_SMILES ONC(=O)OC[C@H]1[N](=C(N)N2[C@@]3([C@H]1N=C(N3)N)C(O)(O)CC2)O

InChI 1/C10H17N7O6/c11-6-13-5-4(3-23-8(18)15-21)17(22)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,19-21H,1-3,12H2,(H,15,18)(H3,11,13,14)/f/h14-15H,11H2

InChI_3D 1S/C10H18N7O6/c11-6-13-5-4(3-23-8(18)15-21)17(22)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,19-22H,1-3,12H2,(H,15,18)(H3,11,13,14)/t4-,5+,10+/m1/s1

AuxInfo 1/1/N:4,5,10,7,6,1,2,3,9,8,15,16,11,12,17,13,14,19,20,21,22,18,23/E:(19,20)/F:m/E:m/CRV:17.5/rA:40cCCCCCCCCCCNNNN+NNNO-OOOOOHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s4s8;s7;d1s6;s1s8;s2s5s8;d2s7;s1;s2;s3;s14;d3;s9;s9;s17;s3s10;s4;s4;s5;s5;s6;s7;s10;s10;s12;s15;s15;s16;s16;s17;s20;s21;s22;/rC:1.2097,3.0867,0;-.8675,.4976,0;2.7911,-2.2613,0;-1.215,3.0914,0;-1.6183,2.1708,0;.8636,1.5048,0;.8674,.4976,0;0,2.0102,0;-.2148,2.9922,0;1.465,-1.1472,0;1.6113,2.17,0;.2139,2.9879,0;-.8675,1.5026,0;;2.0936,4.5971,0;-1.7328,-.0036,0;3.1326,-3.2012,0;0,-1,0;3.4344,-1.4957,0;-.2251,4.7422,0;1.5245,3.1854,0;4.1173,-3.3755,0;1.8064,-2.0871,0;-1.6914,3.2431,0;-1.1139,3.5811,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3201,1.3009,0;1.3597,.5852,0;1.9349,-.9765,0;.995,-1.3179,0;-.1185,3.3614,0;1.8462,5.0315,0;2.5936,4.5941,0;-1.7321,-.5036,0;-2.1662,.2458,0;2.811,-3.5841,0;.2065,4.9947,0;1.8208,2.7826,0;4.2881,-3.8454,0;

Duplicates ChEBI178170_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178170_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178170_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178170_s0_t0.sdf

Formula	C₁₀H₁₇N₇O₆
MW	331.29
InChIKey	PTHGRTJYAZWBTI-YOPAIFQJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.97
logP	-2.9776
PSA	211.28
MR	86.1978
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.90841
PM7_Total_Energy_ev	-4528.64872
PM7_Electronic_Energy_ev	-33905.36414
PM7_Dipole_Debye	9.02336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.003
PM7_LUMO_Energy_ev	0.153
PM7_COSMO_Area_square_ang	304.34
PM7_COSMO_Volue_cubic_ang	347.63
PM7_Electron_Affinity_ev	-0.153
PM7_Ionization_Energy_ev	8.003
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-3.925
PM7_Electronigativity_ev	3.925
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	1.8888701569396764
OPENEYE_Name	[(3~{a}~{S},4~{S},10~{a}~{S})-2,6-diamino-10,10-dihydroxy-5-oxido-3~{a},4,8,9-tetrahydro-1~{H}-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl ~{N}-hydroxycarbamate
SMILES	C1(=NC2C([N+](=C(N3C2(N1)C(CC3)(O)O)N)[O-])COC(=O)NO)N
Canonical_SMILES	ONC(=O)OC[C@H]1[N](=C(N)N2[C@@]3([C@H]1N=C(N3)N)C(O)(O)CC2)O
InChI	1/C10H17N7O6/c11-6-13-5-4(3-23-8(18)15-21)17(22)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,19-21H,1-3,12H2,(H,15,18)(H3,11,13,14)/f/h14-15H,11H2
InChI_3D	1S/C10H18N7O6/c11-6-13-5-4(3-23-8(18)15-21)17(22)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,19-22H,1-3,12H2,(H,15,18)(H3,11,13,14)/t4-,5+,10+/m1/s1
AuxInfo	1/1/N:4,5,10,7,6,1,2,3,9,8,15,16,11,12,17,13,14,19,20,21,22,18,23/E:(19,20)/F:m/E:m/CRV:17.5/rA:40cCCCCCCCCCCNNNN+NNNO-OOOOOHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s4s8;s7;d1s6;s1s8;s2s5s8;d2s7;s1;s2;s3;s14;d3;s9;s9;s17;s3s10;s4;s4;s5;s5;s6;s7;s10;s10;s12;s15;s15;s16;s16;s17;s20;s21;s22;/rC:1.2097,3.0867,0;-.8675,.4976,0;2.7911,-2.2613,0;-1.215,3.0914,0;-1.6183,2.1708,0;.8636,1.5048,0;.8674,.4976,0;0,2.0102,0;-.2148,2.9922,0;1.465,-1.1472,0;1.6113,2.17,0;.2139,2.9879,0;-.8675,1.5026,0;;2.0936,4.5971,0;-1.7328,-.0036,0;3.1326,-3.2012,0;0,-1,0;3.4344,-1.4957,0;-.2251,4.7422,0;1.5245,3.1854,0;4.1173,-3.3755,0;1.8064,-2.0871,0;-1.6914,3.2431,0;-1.1139,3.5811,0;-1.9098,1.7646,0;-2.0528,2.4182,0;1.3201,1.3009,0;1.3597,.5852,0;1.9349,-.9765,0;.995,-1.3179,0;-.1185,3.3614,0;1.8462,5.0315,0;2.5936,4.5941,0;-1.7321,-.5036,0;-2.1662,.2458,0;2.811,-3.5841,0;.2065,4.9947,0;1.8208,2.7826,0;4.2881,-3.8454,0;
Duplicates	ChEBI178170_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178170_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178170_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178170_s0_t0.sdf