CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03153_t0 (3427)

Formula C₅H₄N₄O

MW 136.11

InChIKey OGCXIHWGXUQTCQ-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP -0.3493

PSA 70.73

MR 39.132

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.00468

PM7_Total_Energy_ev -1705.8929

PM7_Electronic_Energy_ev -7726.65925

PM7_Dipole_Debye 2.98771

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.9

PM7_LUMO_Energy_ev -1.804

PM7_COSMO_Area_square_ang 148.92

PM7_COSMO_Volue_cubic_ang 142.46

PM7_Electron_Affinity_ev 1.804

PM7_Ionization_Energy_ev 10.9

PM7_Energy_Gap_ev 9.096

PM7_Global_Hardness_ev 4.548

PM7_Global_Softness_ev 0.2198768689533861

PM7_Chemical_Potential_ev -6.352

PM7_Electronigativity_ev 6.352

PM7_Back_Donation_Energy_ev -1.137

PM7_Electrophilicity_ev 4.435785400175901

OPENEYE_Name 3~{H}-pyrazolo[4,3-d]pyrimidin-7-ol

SMILES c1nc2c(c(n1)O)N=NC2

Canonical_SMILES Oc1ncnc2c1N=NC2

InChI 1/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)/f/h10H

InChI_3D 1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)

AuxInfo 1/1/N:5,1,3,2,4,6,7,9,8,10/F:m/rA:14nCCCCCNNNNOHHHH/rB:;d2;s2;s3;d1s3;s1d4;s2;s5d8;s4;s1;s5;s5;s10;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;0,1,0;-1.3007,-1.7643,0;2.2588,-2.0763,0;1.6224,-2.2831,0;-.433,1.25,0;

Duplicates DB03153_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03153_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03153_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03153_t0.sdf

Formula	C₅H₄N₄O
MW	136.11
InChIKey	OGCXIHWGXUQTCQ-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	-0.3493
PSA	70.73
MR	39.132
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.00468
PM7_Total_Energy_ev	-1705.8929
PM7_Electronic_Energy_ev	-7726.65925
PM7_Dipole_Debye	2.98771
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.9
PM7_LUMO_Energy_ev	-1.804
PM7_COSMO_Area_square_ang	148.92
PM7_COSMO_Volue_cubic_ang	142.46
PM7_Electron_Affinity_ev	1.804
PM7_Ionization_Energy_ev	10.9
PM7_Energy_Gap_ev	9.096
PM7_Global_Hardness_ev	4.548
PM7_Global_Softness_ev	0.2198768689533861
PM7_Chemical_Potential_ev	-6.352
PM7_Electronigativity_ev	6.352
PM7_Back_Donation_Energy_ev	-1.137
PM7_Electrophilicity_ev	4.435785400175901
OPENEYE_Name	3~{H}-pyrazolo[4,3-d]pyrimidin-7-ol
SMILES	c1nc2c(c(n1)O)N=NC2
Canonical_SMILES	Oc1ncnc2c1N=NC2
InChI	1/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)/f/h10H
InChI_3D	1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)
AuxInfo	1/1/N:5,1,3,2,4,6,7,9,8,10/F:m/rA:14nCCCCCNNNNOHHHH/rB:;d2;s2;s3;d1s3;s1d4;s2;s5d8;s4;s1;s5;s5;s10;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;2.4178,-1.0115,0;0,1,0;-1.3007,-1.7643,0;2.2588,-2.0763,0;1.6224,-2.2831,0;-.433,1.25,0;
Duplicates	DB03153_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03153_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03153_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03153_t0.sdf