CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188785_p7 (103075)

Formula C₉H₁₇N₆O₂

MW 241.27

InChIKey AIOWIOMRQZYDEM-YVLIFNGDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -4.86

logP -2.5223

PSA 143.98

MR 75.3238

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.932

PM7_Total_Energy_ev -3035.72377

PM7_Electronic_Energy_ev -21566.34038

PM7_Dipole_Debye 6.58846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.275

PM7_LUMO_Energy_ev -3.771

PM7_COSMO_Area_square_ang 242.63

PM7_COSMO_Volue_cubic_ang 273.8

PM7_Electron_Affinity_ev 3.771

PM7_Ionization_Energy_ev 12.275

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -8.023

PM7_Electronigativity_ev 8.023

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 7.569206138287864

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-5-ium-10-ol

SMILES C1(=NC2C([NH+]=C(N3C2(N1)C(CC3)O)N)CO)N

Canonical_SMILES OC[C@@H]1[NH]=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)/p+1/fC9H17N6O2/h12,14H,10-11H2/q+1

InChI_3D 1S/C9H17N6O2/c10-7-13-6-4(3-16)12-8(11)15-2-1-5(17)9(6,15)14-7/h4-6,12,16-17H,1-3,11H2,(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:34cCCCCCCCCCNN+NNNNOOHHHHHHHHHHHHHHHHH/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;s11;/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;0,-.5,0;

Duplicates ChEBI188785_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188785_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188785_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188785_p7.sdf

Formula	C₉H₁₇N₆O₂
MW	241.27
InChIKey	AIOWIOMRQZYDEM-YVLIFNGDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-4.86
logP	-2.5223
PSA	143.98
MR	75.3238
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.932
PM7_Total_Energy_ev	-3035.72377
PM7_Electronic_Energy_ev	-21566.34038
PM7_Dipole_Debye	6.58846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.275
PM7_LUMO_Energy_ev	-3.771
PM7_COSMO_Area_square_ang	242.63
PM7_COSMO_Volue_cubic_ang	273.8
PM7_Electron_Affinity_ev	3.771
PM7_Ionization_Energy_ev	12.275
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-8.023
PM7_Electronigativity_ev	8.023
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	7.569206138287864
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-5-ium-10-ol
SMILES	C1(=NC2C([NH+]=C(N3C2(N1)C(CC3)O)N)CO)N
Canonical_SMILES	OC[C@@H]1[NH]=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)/p+1/fC9H17N6O2/h12,14H,10-11H2/q+1
InChI_3D	1S/C9H17N6O2/c10-7-13-6-4(3-16)12-8(11)15-2-1-5(17)9(6,15)14-7/h4-6,12,16-17H,1-3,11H2,(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:34cCCCCCCCCCNN+NNNNOOHHHHHHHHHHHHHHHHH/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;s11;/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;0,-.5,0;
Duplicates	ChEBI188785_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188785_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188785_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188785_p7.sdf