CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195593 (108626)

Formula C₁₂H₁₇N₅O₄

MW 295.3

InChIKey VOKQFDULHQUWAV-JHVZOGCYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP -0.7349

PSA 125.29

MR 74.046

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.17589

PM7_Total_Energy_ev -3814.80652

PM7_Electronic_Energy_ev -26894.52171

PM7_Dipole_Debye 9.32005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.118

PM7_COSMO_Area_square_ang 301.64

PM7_COSMO_Volue_cubic_ang 332.82

PM7_Electron_Affinity_ev 0.118

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 2.2623745478940616

OPENEYE_Name 2-(ethylamino)-9-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one

SMILES c1nc2c(n1C3CC(C(O3)CO)O)nc([nH]c2=O)NCC

Canonical_SMILES CCNc1[nH]c(=O)c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)CO)O

InChI 1/C12H17N5O4/c1-2-13-12-15-10-9(11(20)16-12)14-5-17(10)8-3-6(19)7(4-18)21-8/h5-8,18-19H,2-4H2,1H3,(H2,13,15,16,20)/f/h13,16H

InChI_3D 1S/C12H17N5O4/c1-2-13-12-15-10-9(11(20)16-12)14-5-17(10)8-3-6(19)7(4-18)21-8/h5-8,18-19H,2-4H2,1H3,(H2,13,15,16,20)/t6-,7+,8+/m0/s1

AuxInfo 1/1/N:10,12,6,11,1,7,8,9,2,3,4,5,17,13,14,16,15,21,20,18,19/F:m/rA:38cCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;;s8;s10;d1s2;s3d5;s1s3s9;s4s5;s5s12;d4;s8s9;s7;s11;s1;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s16;s17;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;-1.7305,-4.0149,0;3.6133,-6.131,0;-1.7319,-3.0149,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;-2.2305,-4.0156,0;-1.2305,-4.0142,0;-1.7298,-4.5149,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;.2521,-6.4598,0;4.8789,-6.5161,0;

Duplicates ChEBI195593

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195593.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195593.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195593.sdf

Formula	C₁₂H₁₇N₅O₄
MW	295.3
InChIKey	VOKQFDULHQUWAV-JHVZOGCYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	-0.7349
PSA	125.29
MR	74.046
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.17589
PM7_Total_Energy_ev	-3814.80652
PM7_Electronic_Energy_ev	-26894.52171
PM7_Dipole_Debye	9.32005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.118
PM7_COSMO_Area_square_ang	301.64
PM7_COSMO_Volue_cubic_ang	332.82
PM7_Electron_Affinity_ev	0.118
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	2.2623745478940616
OPENEYE_Name	2-(ethylamino)-9-[(2~{R},4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1C3CC(C(O3)CO)O)nc([nH]c2=O)NCC
Canonical_SMILES	CCNc1[nH]c(=O)c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)CO)O
InChI	1/C12H17N5O4/c1-2-13-12-15-10-9(11(20)16-12)14-5-17(10)8-3-6(19)7(4-18)21-8/h5-8,18-19H,2-4H2,1H3,(H2,13,15,16,20)/f/h13,16H
InChI_3D	1S/C12H17N5O4/c1-2-13-12-15-10-9(11(20)16-12)14-5-17(10)8-3-6(19)7(4-18)21-8/h5-8,18-19H,2-4H2,1H3,(H2,13,15,16,20)/t6-,7+,8+/m0/s1
AuxInfo	1/1/N:10,12,6,11,1,7,8,9,2,3,4,5,17,13,14,16,15,21,20,18,19/F:m/rA:38cCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s7;s6;;s8;s10;d1s2;s3d5;s1s3s9;s4s5;s5s12;d4;s8s9;s7;s11;s1;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s16;s17;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.1981,-5.1017,0;2.3665,-3.4907,0;-1.7305,-4.0149,0;3.6133,-6.131,0;-1.7319,-3.0149,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;-2.2305,-4.0156,0;-1.2305,-4.0142,0;-1.7298,-4.5149,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;.2521,-6.4598,0;4.8789,-6.5161,0;
Duplicates	ChEBI195593
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195593.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195593.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195593.sdf