CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188785_p0 (103074)

Formula C₉H₁₆N₆O₂

MW 240.26

InChIKey AIOWIOMRQZYDEM-UMSXDVQKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.86

logP -2.7365

PSA 132.49

MR 74.3611

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.7046

PM7_Total_Energy_ev -3027.59556

PM7_Electronic_Energy_ev -21184.21893

PM7_Dipole_Debye 8.88395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev 1.135

PM7_COSMO_Area_square_ang 241.4

PM7_COSMO_Volue_cubic_ang 271.61

PM7_Electron_Affinity_ev -1.135

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 9.917

PM7_Global_Hardness_ev 4.9585

PM7_Global_Softness_ev 0.20167389331451044

PM7_Chemical_Potential_ev -3.8235

PM7_Electronigativity_ev 3.8235

PM7_Back_Donation_Energy_ev -1.239625

PM7_Electrophilicity_ev 1.4741506756075426

OPENEYE_Name (3~{a}~{S},4~{R},10~{R},10~{a}~{S})-2,6-diamino-4-(hydroxymethyl)-1,3~{a},4,8,9,10-hexahydropyrrolo[1,2-c]purin-10-ol

SMILES C1(=NC2C(N=C(N3C2(N1)C(CC3)O)N)CO)N

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

InChI 1/C9H16N6O2/c10-7-13-6-4(3-16)12-8(11)15-2-1-5(17)9(6,15)14-7/h4-6,16-17H,1-3H2,(H2,11,12)(H3,10,13,14)/f/h14H,10-11H2

InChI_3D 1S/C9H16N6O2/c10-7-13-6-4(3-16)12-8(11)15-2-1-5(17)9(6,15)14-7/h4-6,16-17H,1-3H2,(H2,11,12)(H3,10,13,14)/t4-,5+,6-,9+/m0/s1

AuxInfo 1/1/N:3,4,9,7,6,5,1,2,8,14,15,11,10,12,13,17,16/F:m/rA:33cCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5;s5s6;s7;d1s5;d2s7;s1s8;s2s4s8;s1;s2;s6;s9;s3;s3;s4;s4;s5;s6;s7;s9;s9;s12;s14;s14;s15;s15;s16;s17;/rC:1.2097,3.0867,0;-.8675,.4976,0;-1.215,3.0914,0;-1.6183,2.1708,0;.8636,1.5048,0;-.2148,2.9922,0;.8674,.4976,0;0,2.0102,0;1.465,-1.1472,0;1.6113,2.17,0;;.2139,2.9879,0;-.8675,1.5026,0;1.7148,3.9498,0;-1.7328,-.0036,0;-.2251,4.7422,0;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;.2821,3.0474,0;1.3597,.5852,0;1.9349,-.9765,0;.995,-1.3179,0;-.1185,3.3614,0;1.4674,4.3842,0;2.2148,3.9468,0;-1.7321,-.5036,0;-2.1662,.2458,0;.2065,4.9947,0;2.2988,-2.1742,0;

Duplicates ChEBI188785_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188785_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188785_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188785_p0.sdf

Formula	C₉H₁₆N₆O₂
MW	240.26
InChIKey	AIOWIOMRQZYDEM-UMSXDVQKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.86
logP	-2.7365
PSA	132.49
MR	74.3611
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.7046
PM7_Total_Energy_ev	-3027.59556
PM7_Electronic_Energy_ev	-21184.21893
PM7_Dipole_Debye	8.88395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	1.135
PM7_COSMO_Area_square_ang	241.4
PM7_COSMO_Volue_cubic_ang	271.61
PM7_Electron_Affinity_ev	-1.135
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	9.917
PM7_Global_Hardness_ev	4.9585
PM7_Global_Softness_ev	0.20167389331451044
PM7_Chemical_Potential_ev	-3.8235
PM7_Electronigativity_ev	3.8235
PM7_Back_Donation_Energy_ev	-1.239625
PM7_Electrophilicity_ev	1.4741506756075426
OPENEYE_Name	(3~{a}~{S},4~{R},10~{R},10~{a}~{S})-2,6-diamino-4-(hydroxymethyl)-1,3~{a},4,8,9,10-hexahydropyrrolo[1,2-c]purin-10-ol
SMILES	C1(=NC2C(N=C(N3C2(N1)C(CC3)O)N)CO)N
Canonical_SMILES	OC[C@@H]1N=C(N)N2[C@@]3([C@H]1N=C(N3)N)[C@H](O)CC2
InChI	1/C9H16N6O2/c10-7-13-6-4(3-16)12-8(11)15-2-1-5(17)9(6,15)14-7/h4-6,16-17H,1-3H2,(H2,11,12)(H3,10,13,14)/f/h14H,10-11H2
InChI_3D	1S/C9H16N6O2/c10-7-13-6-4(3-16)12-8(11)15-2-1-5(17)9(6,15)14-7/h4-6,16-17H,1-3H2,(H2,11,12)(H3,10,13,14)/t4-,5+,6-,9+/m0/s1
AuxInfo	1/1/N:3,4,9,7,6,5,1,2,8,14,15,11,10,12,13,17,16/F:m/rA:33cCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5;s5s6;s7;d1s5;d2s7;s1s8;s2s4s8;s1;s2;s6;s9;s3;s3;s4;s4;s5;s6;s7;s9;s9;s12;s14;s14;s15;s15;s16;s17;/rC:1.2097,3.0867,0;-.8675,.4976,0;-1.215,3.0914,0;-1.6183,2.1708,0;.8636,1.5048,0;-.2148,2.9922,0;.8674,.4976,0;0,2.0102,0;1.465,-1.1472,0;1.6113,2.17,0;;.2139,2.9879,0;-.8675,1.5026,0;1.7148,3.9498,0;-1.7328,-.0036,0;-.2251,4.7422,0;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;.2821,3.0474,0;1.3597,.5852,0;1.9349,-.9765,0;.995,-1.3179,0;-.1185,3.3614,0;1.4674,4.3842,0;2.2148,3.9468,0;-1.7321,-.5036,0;-2.1662,.2458,0;.2065,4.9947,0;2.2988,-2.1742,0;
Duplicates	ChEBI188785_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188785_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188785_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188785_p0.sdf