CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191831_s0_t1 (2534170)

Formula C₈H₁₁N₄O

MW 179.2

InChIKey SUNZOIGDKIMGIQ-LBRUUTGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP -0.3256

PSA 79.63

MR 51.3611

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 241.3237

PM7_Total_Energy_ev -2160.63548

PM7_Electronic_Energy_ev -12453.73514

PM7_Dipole_Debye 12.85921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.323

PM7_LUMO_Energy_ev -6.489

PM7_COSMO_Area_square_ang 202.01

PM7_COSMO_Volue_cubic_ang 208.38

PM7_Electron_Affinity_ev 6.489

PM7_Ionization_Energy_ev 13.323

PM7_Energy_Gap_ev 6.834

PM7_Global_Hardness_ev 3.417

PM7_Global_Softness_ev 0.292654375182909

PM7_Chemical_Potential_ev -9.906

PM7_Electronigativity_ev 9.906

PM7_Back_Donation_Energy_ev -0.85425

PM7_Electrophilicity_ev 14.358916593503073

OPENEYE_Name (5~{S})-3-amino-5-methyl-2-methylene-4,5-dihydro-1~{H}-pyrazolo[3,4-b]pyridin-2-ium-6-one

SMILES c12c(=NC(=O)C(C1)C)[nH][n+](=C)c2N

Canonical_SMILES C[C@H]1Cc2c(N)n(=C)[nH]c2=NC1=O

InChI 1/C8H10N4O/c1-4-3-5-6(9)12(2)11-7(5)10-8(4)13/h4H,2-3H2,1H3,(H2-,9,10,11,13)/p+1/fC8H11N4O/h11H,9H2/q+1

InChI_3D 1S/C8H11N4O/c1-4-3-5-6(9)12(2)11-7(5)10-8(4)13/h4H,2-3,9H2,1H3,(H,10,11,13)/t4-/m0/s1

AuxInfo 1/6/N:7,8,5,6,1,4,2,3,12,10,9,11,13/F:m/CRV:12+1,13-1/rA:24cCCCCCCCCNNN+NOHHHHHHHHHHH/rB:s1;;d1;s1;s3s5;s6;;s2;d2s3;s4d8s9;s4;d3;s5;s5;s6;s7;s7;s7;s8;s8;s9;s12;s12;/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;4.2858,.5023,0;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;4.5358,.9353,0;4.5358,.0693,0;2.8483,-.7881,0;2.6683,2.6394,0;3.4919,2.3718,0;

Duplicates CHEMBL5191831_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191831_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191831_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191831_s0_t1.sdf

Formula	C₈H₁₁N₄O
MW	179.2
InChIKey	SUNZOIGDKIMGIQ-LBRUUTGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	-0.3256
PSA	79.63
MR	51.3611
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	241.3237
PM7_Total_Energy_ev	-2160.63548
PM7_Electronic_Energy_ev	-12453.73514
PM7_Dipole_Debye	12.85921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.323
PM7_LUMO_Energy_ev	-6.489
PM7_COSMO_Area_square_ang	202.01
PM7_COSMO_Volue_cubic_ang	208.38
PM7_Electron_Affinity_ev	6.489
PM7_Ionization_Energy_ev	13.323
PM7_Energy_Gap_ev	6.834
PM7_Global_Hardness_ev	3.417
PM7_Global_Softness_ev	0.292654375182909
PM7_Chemical_Potential_ev	-9.906
PM7_Electronigativity_ev	9.906
PM7_Back_Donation_Energy_ev	-0.85425
PM7_Electrophilicity_ev	14.358916593503073
OPENEYE_Name	(5~{S})-3-amino-5-methyl-2-methylene-4,5-dihydro-1~{H}-pyrazolo[3,4-b]pyridin-2-ium-6-one
SMILES	c12c(=NC(=O)C(C1)C)[nH][n+](=C)c2N
Canonical_SMILES	C[C@H]1Cc2c(N)n(=C)[nH]c2=NC1=O
InChI	1/C8H10N4O/c1-4-3-5-6(9)12(2)11-7(5)10-8(4)13/h4H,2-3H2,1H3,(H2-,9,10,11,13)/p+1/fC8H11N4O/h11H,9H2/q+1
InChI_3D	1S/C8H11N4O/c1-4-3-5-6(9)12(2)11-7(5)10-8(4)13/h4H,2-3,9H2,1H3,(H,10,11,13)/t4-/m0/s1
AuxInfo	1/6/N:7,8,5,6,1,4,2,3,12,10,9,11,13/F:m/CRV:12+1,13-1/rA:24cCCCCCCCCNNN+NOHHHHHHHHHHH/rB:s1;;d1;s1;s3s5;s6;;s2;d2s3;s4d8s9;s4;d3;s5;s5;s6;s7;s7;s7;s8;s8;s9;s12;s12;/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;4.2858,.5023,0;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;4.5358,.9353,0;4.5358,.0693,0;2.8483,-.7881,0;2.6683,2.6394,0;3.4919,2.3718,0;
Duplicates	CHEMBL5191831_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191831_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191831_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191831_s0_t1.sdf