CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189471_s0_p7_t0 (2531548)

Formula C₇H₁₁N₄O

MW 167.19

InChIKey PABBWFWJORZMBG-DKNWPTEYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 0.0049

PSA 79.84

MR 52.1931

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 237.69468

PM7_Total_Energy_ev -2011.06538

PM7_Electronic_Energy_ev -10793.17133

PM7_Dipole_Debye 8.48732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.102

PM7_LUMO_Energy_ev -8.106

PM7_COSMO_Area_square_ang 185.57

PM7_COSMO_Volue_cubic_ang 188.03

PM7_Electron_Affinity_ev 8.106

PM7_Ionization_Energy_ev 14.102

PM7_Energy_Gap_ev 5.996

PM7_Global_Hardness_ev 2.998

PM7_Global_Softness_ev 0.333555703802535

PM7_Chemical_Potential_ev -11.104

PM7_Electronigativity_ev 11.104

PM7_Back_Donation_Energy_ev -0.7495

PM7_Electrophilicity_ev 20.563511674449632

OPENEYE_Name (5~{R})-3-amino-5-methyl-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-3-ylium-6-one

SMILES C12=C(N=N[C+]1N)NC(=O)C(C2)C

Canonical_SMILES O=C1NC2=C(C[C@H]1C)[C@@H](N=N2)N

InChI 1/C7H8N4O/c1-3-2-4-5(8)10-11-6(4)9-7(3)12/h3H,2,8H2,1H3/p+1/fC7H9N4O/h9H/q+1

InChI_3D 1S/C7H10N4O/c1-3-2-4-5(8)10-11-6(4)9-7(3)12/h3,5H,2,8H2,1H3,(H,9,12)/t3-,5?/m1/s1

AuxInfo 1/5/N:7,5,6,1,4,2,3,11,9,10,8,12/F:m/CRV:5+1,12-1/rA:21cCCCC+CCCNNNNOHHHHHHHHH/rB:d1;;s1;s1;s3s5;s6;s2;s2s3;s4d8;s4;d3;s5;s5;s6;s7;s7;s7;s9;s11;s11;/rC:1.736,1.0058,0;1.736,-.0013,0;;2.6938,1.3168,0;.868,1.5137,0;0,1.0058,0;-.6049,2.6479,0;2.6938,-.3126,0;.868,-.4979,0;3.2858,.5022,0;3.0029,2.2678,0;-.8653,-.5012,0;.5459,1.8961,0;1.1901,1.8961,0;-.4922,.918,0;-.1357,2.8208,0;-.7777,3.1171,0;-1.0741,2.4751,0;.8677,-.9979,0;2.6683,2.6394,0;3.4919,2.3718,0;

Duplicates CHEMBL5189471_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189471_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189471_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189471_s0_p7_t0.sdf

Formula	C₇H₁₁N₄O
MW	167.19
InChIKey	PABBWFWJORZMBG-DKNWPTEYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	0.0049
PSA	79.84
MR	52.1931
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	237.69468
PM7_Total_Energy_ev	-2011.06538
PM7_Electronic_Energy_ev	-10793.17133
PM7_Dipole_Debye	8.48732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.102
PM7_LUMO_Energy_ev	-8.106
PM7_COSMO_Area_square_ang	185.57
PM7_COSMO_Volue_cubic_ang	188.03
PM7_Electron_Affinity_ev	8.106
PM7_Ionization_Energy_ev	14.102
PM7_Energy_Gap_ev	5.996
PM7_Global_Hardness_ev	2.998
PM7_Global_Softness_ev	0.333555703802535
PM7_Chemical_Potential_ev	-11.104
PM7_Electronigativity_ev	11.104
PM7_Back_Donation_Energy_ev	-0.7495
PM7_Electrophilicity_ev	20.563511674449632
OPENEYE_Name	(5~{R})-3-amino-5-methyl-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-3-ylium-6-one
SMILES	C12=C(N=N[C+]1N)NC(=O)C(C2)C
Canonical_SMILES	O=C1NC2=C(C[C@H]1C)[C@@H](N=N2)N
InChI	1/C7H8N4O/c1-3-2-4-5(8)10-11-6(4)9-7(3)12/h3H,2,8H2,1H3/p+1/fC7H9N4O/h9H/q+1
InChI_3D	1S/C7H10N4O/c1-3-2-4-5(8)10-11-6(4)9-7(3)12/h3,5H,2,8H2,1H3,(H,9,12)/t3-,5?/m1/s1
AuxInfo	1/5/N:7,5,6,1,4,2,3,11,9,10,8,12/F:m/CRV:5+1,12-1/rA:21cCCCC+CCCNNNNOHHHHHHHHH/rB:d1;;s1;s1;s3s5;s6;s2;s2s3;s4d8;s4;d3;s5;s5;s6;s7;s7;s7;s9;s11;s11;/rC:1.736,1.0058,0;1.736,-.0013,0;;2.6938,1.3168,0;.868,1.5137,0;0,1.0058,0;-.6049,2.6479,0;2.6938,-.3126,0;.868,-.4979,0;3.2858,.5022,0;3.0029,2.2678,0;-.8653,-.5012,0;.5459,1.8961,0;1.1901,1.8961,0;-.4922,.918,0;-.1357,2.8208,0;-.7777,3.1171,0;-1.0741,2.4751,0;.8677,-.9979,0;2.6683,2.6394,0;3.4919,2.3718,0;
Duplicates	CHEMBL5189471_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189471_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189471_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189471_s0_p7_t0.sdf