CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02380 (2646)

Formula C₁₀H₁₂N₄O₄

MW 252.23

InChIKey VGONTNSXDCQUGY-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.31

logP -1.2397

PSA 113.26

MR 59.9333

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.64327

PM7_Total_Energy_ev -3315.22562

PM7_Electronic_Energy_ev -21024.40003

PM7_Dipole_Debye 7.30438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 249.87

PM7_COSMO_Volue_cubic_ang 273.7

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.642

PM7_Global_Hardness_ev 4.321

PM7_Global_Softness_ev 0.23142791020597084

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -1.08025

PM7_Electrophilicity_ev 2.968551839851886

OPENEYE_Name 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

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc[nH]c2=O

InChI 1/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/f/h12H

InChI_3D 1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1

AuxInfo 1/1/N:6,10,4,1,7,8,9,2,3,5,12,14,11,13,18,17,15,16/F:m/rA:30cCCCCCCCCCCNNNNOOOOHHHHHHHHHHHH/rB:;d2;;s2;;s6;s7;s6;s8;d1s2;s3d4;s1s3s9;s4s5;d5;s8s9;s7;s10;s1;s4;s6;s6;s7;s8;s9;s10;s10;s14;s17;s18;/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;3.6133,-6.131,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-1.3017,-.2592,0;.2521,-6.4598,0;4.8789,-6.5161,0;

Duplicates DB02380

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02380.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02380.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02380.sdf

Formula	C₁₀H₁₂N₄O₄
MW	252.23
InChIKey	VGONTNSXDCQUGY-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.31
logP	-1.2397
PSA	113.26
MR	59.9333
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.64327
PM7_Total_Energy_ev	-3315.22562
PM7_Electronic_Energy_ev	-21024.40003
PM7_Dipole_Debye	7.30438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	249.87
PM7_COSMO_Volue_cubic_ang	273.7
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.642
PM7_Global_Hardness_ev	4.321
PM7_Global_Softness_ev	0.23142791020597084
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-1.08025
PM7_Electrophilicity_ev	2.968551839851886
OPENEYE_Name	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
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc[nH]c2=O
InChI	1/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/f/h12H
InChI_3D	1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
AuxInfo	1/1/N:6,10,4,1,7,8,9,2,3,5,12,14,11,13,18,17,15,16/F:m/rA:30cCCCCCCCCCCNNNNOOOOHHHHHHHHHHHH/rB:;d2;;s2;;s6;s7;s6;s8;d1s2;s3d4;s1s3s9;s4s5;d5;s8s9;s7;s10;s1;s4;s6;s6;s7;s8;s9;s10;s10;s14;s17;s18;/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;3.6133,-6.131,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;0,1,0;2.8702,-4.355,0;.7413,-6.3564,0;4.422,-6.7192,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;.888,-3.6964,0;1.3363,-3.1992,0;.7948,-4.5885,0;1.9476,-5.5344,0;2.8229,-3.2864,0;3.9074,-5.7267,0;3.3192,-6.5354,0;-1.3017,-.2592,0;.2521,-6.4598,0;4.8789,-6.5161,0;
Duplicates	DB02380
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02380.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02380.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02380.sdf