CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181363_t0 (96939)

Formula C₁₀H₁₇N₇O₅

MW 315.29

InChIKey BBWULCNJOJRQBM-XUVQJENYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -5.37

logP -2.6883

PSA 205.04

MR 85.374

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.01626

PM7_Total_Energy_ev -4235.17672

PM7_Electronic_Energy_ev -32222.82288

PM7_Dipole_Debye 5.96242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.917

PM7_LUMO_Energy_ev 0.637

PM7_COSMO_Area_square_ang 285.41

PM7_COSMO_Volue_cubic_ang 335.15

PM7_Electron_Affinity_ev -0.637

PM7_Ionization_Energy_ev 7.917

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -3.64

PM7_Electronigativity_ev 3.64

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 1.548936170212766

OPENEYE_Name [(3~{a}~{S},4~{R},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 carbamate

SMILES C1(=NC2C([N+](=C(N3C2(N1)C(CC3)(O)O)N)[O-])COC(=O)N)N

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

InChI 1/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,19-20H,1-3,12H2,(H2,13,18)(H3,11,14,15)/f/h15H,11,13H2

InChI_3D 1S/C10H18N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,19-21H,1-3,12H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1

AuxInfo 1/1/N:4,5,10,7,6,1,2,3,9,8,15,16,17,11,12,13,14,19,20,21,18,22/E:(19,20)/F:m/E:m/CRV:17.5/rA:39cCCCCCCCCCCNNNN+NNNO-OOOOHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s4s8;s7;d1s6;s1s8;s2s5s8;d2s7;s1;s2;s3;s14;d3;s9;s9;s3s10;s4;s4;s5;s5;s6;s7;s10;s10;s12;s15;s15;s16;s16;s17;s17;s20;s21;/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;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;3.625,-3.2883,0;.2065,4.9947,0;1.8208,2.7826,0;

Duplicates ChEBI181363_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181363_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181363_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181363_t0.sdf

Formula	C₁₀H₁₇N₇O₅
MW	315.29
InChIKey	BBWULCNJOJRQBM-XUVQJENYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-5.37
logP	-2.6883
PSA	205.04
MR	85.374
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.01626
PM7_Total_Energy_ev	-4235.17672
PM7_Electronic_Energy_ev	-32222.82288
PM7_Dipole_Debye	5.96242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.917
PM7_LUMO_Energy_ev	0.637
PM7_COSMO_Area_square_ang	285.41
PM7_COSMO_Volue_cubic_ang	335.15
PM7_Electron_Affinity_ev	-0.637
PM7_Ionization_Energy_ev	7.917
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-3.64
PM7_Electronigativity_ev	3.64
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	1.548936170212766
OPENEYE_Name	[(3~{a}~{S},4~{R},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 carbamate
SMILES	C1(=NC2C([N+](=C(N3C2(N1)C(CC3)(O)O)N)[O-])COC(=O)N)N
Canonical_SMILES	NC(=O)OC[C@@H]1[N](=C(N)N2[C@@]3([C@H]1N=C(N3)N)C(O)(O)CC2)O
InChI	1/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,19-20H,1-3,12H2,(H2,13,18)(H3,11,14,15)/f/h15H,11,13H2
InChI_3D	1S/C10H18N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,19-21H,1-3,12H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1
AuxInfo	1/1/N:4,5,10,7,6,1,2,3,9,8,15,16,17,11,12,13,14,19,20,21,18,22/E:(19,20)/F:m/E:m/CRV:17.5/rA:39cCCCCCCCCCCNNNN+NNNO-OOOOHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s4s8;s7;d1s6;s1s8;s2s5s8;d2s7;s1;s2;s3;s14;d3;s9;s9;s3s10;s4;s4;s5;s5;s6;s7;s10;s10;s12;s15;s15;s16;s16;s17;s17;s20;s21;/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;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;3.625,-3.2883,0;.2065,4.9947,0;1.8208,2.7826,0;
Duplicates	ChEBI181363_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181363_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181363_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181363_t0.sdf