CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11337_t0 (9121)

Formula C₁₀H₁₃N₅O

MW 219.25

InChIKey UZKQTCBAMSWPJD-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

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 -0.24

logP 0.7764

PSA 86.72

MR 60.9052

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.15959

PM7_Total_Energy_ev -2628.88379

PM7_Electronic_Energy_ev -15805.60963

PM7_Dipole_Debye 3.8163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 252.92

PM7_COSMO_Volue_cubic_ang 259.22

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.5995

PM7_Electronigativity_ev 4.5995

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.515804524913783

OPENEYE_Name (~{E})-2-methyl-4-(9~{H}-purin-6-ylamino)but-2-en-1-ol

SMILES c1nc2c(c(n1)NCC=C(C)CO)nc[nH]2

Canonical_SMILES C/C(=CCNc1ncnc2c1nc[nH]2)/CO

InChI 1/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/f/h11,13H

InChI_3D 1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+

AuxInfo 1/1/N:8,6,9,10,2,1,7,3,5,4,15,13,14,12,11,16/F:m/rA:29nCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:;;d3;s3;;w6;s7;s6;s7;d1s4;s1d5;d2s3;s2s4;s5s9;s10;s1;s2;s6;s8;s8;s8;s9;s9;s10;s10;s14;s15;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.7321,2,0;-1.7321,3,0;-2.5981,3.5,0;-.866,1.5,0;-.866,3.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;0,4,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1651,1.75,0;-2.8481,3.067,0;-2.3481,3.933,0;-3.0311,3.75,0;-.616,1.933,0;-1.116,1.067,0;-1.116,3.933,0;-.616,3.067,0;1.9803,-2.3018,0;.433,1.25,0;0,4.5,0;

Duplicates DB11337_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11337_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11337_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11337_t0.sdf

Formula	C₁₀H₁₃N₅O
MW	219.25
InChIKey	UZKQTCBAMSWPJD-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
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	-0.24
logP	0.7764
PSA	86.72
MR	60.9052
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.15959
PM7_Total_Energy_ev	-2628.88379
PM7_Electronic_Energy_ev	-15805.60963
PM7_Dipole_Debye	3.8163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	252.92
PM7_COSMO_Volue_cubic_ang	259.22
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.5995
PM7_Electronigativity_ev	4.5995
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.515804524913783
OPENEYE_Name	(~{E})-2-methyl-4-(9~{H}-purin-6-ylamino)but-2-en-1-ol
SMILES	c1nc2c(c(n1)NCC=C(C)CO)nc[nH]2
Canonical_SMILES	C/C(=CCNc1ncnc2c1nc[nH]2)/CO
InChI	1/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/f/h11,13H
InChI_3D	1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
AuxInfo	1/1/N:8,6,9,10,2,1,7,3,5,4,15,13,14,12,11,16/F:m/rA:29nCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:;;d3;s3;;w6;s7;s6;s7;d1s4;s1d5;d2s3;s2s4;s5s9;s10;s1;s2;s6;s8;s8;s8;s9;s9;s10;s10;s14;s15;s16;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-1.7321,2,0;-1.7321,3,0;-2.5981,3.5,0;-.866,1.5,0;-.866,3.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;0,4,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.1651,1.75,0;-2.8481,3.067,0;-2.3481,3.933,0;-3.0311,3.75,0;-.616,1.933,0;-1.116,1.067,0;-1.116,3.933,0;-.616,3.067,0;1.9803,-2.3018,0;.433,1.25,0;0,4.5,0;
Duplicates	DB11337_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11337_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11337_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11337_t0.sdf