CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17874 (6691)

Formula C₁₀H₁₅N₅O

MW 221.26

InChIKey XXFACTAYGKKOQB-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 0.8563

PSA 86.72

MR 61.3792

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.9653

PM7_Total_Energy_ev -2656.00861

PM7_Electronic_Energy_ev -16777.95722

PM7_Dipole_Debye 8.22203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 252.29

PM7_COSMO_Volue_cubic_ang 268.53

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 2.6637613649816503

OPENEYE_Name (2~{R})-2-methyl-4-(7~{H}-purin-6-ylamino)butan-1-ol

SMILES c1nc2c(c(n1)NCCC(C)CO)[nH]cn2

Canonical_SMILES OC[C@@H](CCNc1ncnc2c1[nH]cn2)C

InChI 1/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/f/h11-12H

InChI_3D 1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m1/s1

AuxInfo 1/1/N:6,7,8,9,2,1,10,3,5,4,15,14,13,12,11,16/F:m/rA:31cCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;;s6s7s9;d1s4;s1d5;d2s4;s2s3;s5s8;s9;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s15;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.0981,3.366,0;1.7321,2,0;.866,1.5,0;3.4641,3,0;2.5981,2.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,1,0;4.3301,3.5,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.5311,3.616,0;1.6651,3.116,0;1.8481,3.799,0;1.9821,1.567,0;1.4821,2.433,0;1.116,1.067,0;.616,1.933,0;3.7141,2.567,0;3.2141,3.433,0;2.8481,2.067,0;1.9803,.2786,0;-.433,1.25,0;4.7631,3.25,0;

Duplicates ChEBI17874

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17874.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17874.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17874.sdf

Formula	C₁₀H₁₅N₅O
MW	221.26
InChIKey	XXFACTAYGKKOQB-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	0.8563
PSA	86.72
MR	61.3792
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.9653
PM7_Total_Energy_ev	-2656.00861
PM7_Electronic_Energy_ev	-16777.95722
PM7_Dipole_Debye	8.22203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	252.29
PM7_COSMO_Volue_cubic_ang	268.53
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	2.6637613649816503
OPENEYE_Name	(2~{R})-2-methyl-4-(7~{H}-purin-6-ylamino)butan-1-ol
SMILES	c1nc2c(c(n1)NCCC(C)CO)[nH]cn2
Canonical_SMILES	OC[C@@H](CCNc1ncnc2c1[nH]cn2)C
InChI	1/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/f/h11-12H
InChI_3D	1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m1/s1
AuxInfo	1/1/N:6,7,8,9,2,1,10,3,5,4,15,14,13,12,11,16/F:m/rA:31cCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;;s6s7s9;d1s4;s1d5;d2s4;s2s3;s5s8;s9;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s15;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.0981,3.366,0;1.7321,2,0;.866,1.5,0;3.4641,3,0;2.5981,2.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,1,0;4.3301,3.5,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.5311,3.616,0;1.6651,3.116,0;1.8481,3.799,0;1.9821,1.567,0;1.4821,2.433,0;1.116,1.067,0;.616,1.933,0;3.7141,2.567,0;3.2141,3.433,0;2.8481,2.067,0;1.9803,.2786,0;-.433,1.25,0;4.7631,3.25,0;
Duplicates	ChEBI17874
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17874.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17874.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17874.sdf