CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00900_t0 (1040)

Formula C₁₀H₁₂N₄O₃

MW 236.23

InChIKey BXZVVICBKDXVGW-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP -0.2105

PSA 93.03

MR 58.7715

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.7783

PM7_Total_Energy_ev -3019.35175

PM7_Electronic_Energy_ev -18807.03794

PM7_Dipole_Debye 11.79585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 242.65

PM7_COSMO_Volue_cubic_ang 261.89

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 8.764

PM7_Global_Hardness_ev 4.382

PM7_Global_Softness_ev 0.22820629849383842

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -1.0955

PM7_Electrophilicity_ev 2.6278412825193977

OPENEYE_Name 9-[(2~{R},5~{S})-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3~{H}-purin-6-one

SMILES c1nc2c(n1C3CCC(O3)CO)[nH]cnc2=O

Canonical_SMILES OC[C@@H]1CC[C@@H](O1)n1cnc2c1[nH]cnc2=O

InChI 1/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/f/h11H

InChI_3D 1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1

AuxInfo 1/1/N:6,7,10,4,1,8,9,2,3,5,14,12,11,13,17,15,16/F:m/rA:29cCCCCCCCCCCNNNNOOOHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;s8;d1s2;d4s5;s1s3s9;s3s4;d5;s8s9;s10;s1;s4;s6;s6;s7;s7;s8;s9;s10;s10;s14;s17;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;3.9532,-3.8271,0;3.2818,-3.084,0;3.4524,-4.6926,0;2.3665,-3.4907,0;2.9168,-6.3586,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;0,1,0;2.4728,-4.4896,0;2.6107,-7.3106,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;4.2874,-3.4552,0;4.3577,-4.121,0;3.0317,-2.651,0;3.686,-2.7897,0;3.9094,-4.8955,0;1.8775,-3.5949,0;3.3928,-6.5116,0;2.4408,-6.2056,0;-.0003,-2.5116,0;2.9465,-7.6812,0;

Duplicates DB00900_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00900_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00900_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00900_t0.sdf

Formula	C₁₀H₁₂N₄O₃
MW	236.23
InChIKey	BXZVVICBKDXVGW-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	-0.2105
PSA	93.03
MR	58.7715
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.7783
PM7_Total_Energy_ev	-3019.35175
PM7_Electronic_Energy_ev	-18807.03794
PM7_Dipole_Debye	11.79585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	242.65
PM7_COSMO_Volue_cubic_ang	261.89
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	8.764
PM7_Global_Hardness_ev	4.382
PM7_Global_Softness_ev	0.22820629849383842
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-1.0955
PM7_Electrophilicity_ev	2.6278412825193977
OPENEYE_Name	9-[(2~{R},5~{S})-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3~{H}-purin-6-one
SMILES	c1nc2c(n1C3CCC(O3)CO)[nH]cnc2=O
Canonical_SMILES	OC[C@@H]1CC[C@@H](O1)n1cnc2c1[nH]cnc2=O
InChI	1/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/f/h11H
InChI_3D	1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1
AuxInfo	1/1/N:6,7,10,4,1,8,9,2,3,5,14,12,11,13,17,15,16/F:m/rA:29cCCCCCCCCCCNNNNOOOHHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;s8;d1s2;d4s5;s1s3s9;s3s4;d5;s8s9;s10;s1;s4;s6;s6;s7;s7;s8;s9;s10;s10;s14;s17;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;3.9532,-3.8271,0;3.2818,-3.084,0;3.4524,-4.6926,0;2.3665,-3.4907,0;2.9168,-6.3586,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;0,1,0;2.4728,-4.4896,0;2.6107,-7.3106,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;4.2874,-3.4552,0;4.3577,-4.121,0;3.0317,-2.651,0;3.686,-2.7897,0;3.9094,-4.8955,0;1.8775,-3.5949,0;3.3928,-6.5116,0;2.4408,-6.2056,0;-.0003,-2.5116,0;2.9465,-7.6812,0;
Duplicates	DB00900_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00900_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00900_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00900_t0.sdf