CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196395_s0_p7_t0 (2539185)

Formula C₁₂H₁₁Cl₂N₄O

MW 298.15

InChIKey BVKIVNRWCZLVLT-HRRJUXQTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

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 2.1

logP 2.4594

PSA 79.84

MR 81.8931

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 252.17439

PM7_Total_Energy_ev -3158.72543

PM7_Electronic_Energy_ev -20740.76485

PM7_Dipole_Debye 11.98537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.562

PM7_LUMO_Energy_ev -7.991

PM7_COSMO_Area_square_ang 269.7

PM7_COSMO_Volue_cubic_ang 307.1

PM7_Electron_Affinity_ev 7.991

PM7_Ionization_Energy_ev 12.562

PM7_Energy_Gap_ev 4.571

PM7_Global_Hardness_ev 2.2855

PM7_Global_Softness_ev 0.4375410194705754

PM7_Chemical_Potential_ev -10.2765

PM7_Electronigativity_ev 10.2765

PM7_Back_Donation_Energy_ev -0.571375

PM7_Electrophilicity_ev 23.10357739006782

OPENEYE_Name (5~{S})-3-amino-5-(2,6-dichlorophenyl)-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-3-ylium-6-one

SMILES c1cc(c(c(c1)Cl)C2C(=O)NC3=C(C2)[C+](N=N3)N)Cl

Canonical_SMILES O=C1NC2=C(C[C@H]1c1c(Cl)cccc1Cl)[C@@H](N=N2)N

InChI 1/C12H8Cl2N4O/c13-7-2-1-3-8(14)9(7)5-4-6-10(15)17-18-11(6)16-12(5)19/h1-3,5H,4,15H2/p+1/fC12H9Cl2N4O/h16H/q+1

InChI_3D 1S/C12H10Cl2N4O/c13-7-2-1-3-8(14)9(7)5-4-6-10(15)17-18-11(6)16-12(5)19/h1-3,5,10H,4,15H2,(H,16,19)/t5-,10?/m0/s1

AuxInfo 1/5/N:1,2,3,11,12,7,5,6,4,10,8,9,18,19,16,14,15,13,17/E:(2,3)(7,8)(13,14)/F:m/E:m/CRV:10+1,19-1/rA:28cCCCCCCCCCC+CCNNNNOClClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;s7;s7;s4s9s11;s8;s8s9;s10d13;s10;d9;s5;s6;s1;s2;s3;s11;s11;s12;s14;s16;s16;/rC:-1.3064,4.5264,0;-1.9417,3.7541,0;-.3153,4.3586,0;-.6049,2.6479,0;-1.596,2.8157,0;.0405,3.4185,0;1.736,1.0058,0;1.736,-.0013,0;;2.6938,1.3168,0;.868,1.5137,0;0,1.0058,0;2.6938,-.3126,0;.868,-.4979,0;3.2858,.5022,0;3.0029,2.2678,0;-.8653,-.5012,0;-2.2347,2.0462,0;1.0264,3.2516,0;-1.4813,4.9948,0;-2.4347,3.8375,0;.0023,4.7447,0;.5459,1.8961,0;1.1901,1.8961,0;-.4922,.918,0;.8677,-.9979,0;2.6683,2.6394,0;3.4919,2.3718,0;

Duplicates CHEMBL5196395_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196395_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196395_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196395_s0_p7_t0.sdf

Formula	C₁₂H₁₁Cl₂N₄O
MW	298.15
InChIKey	BVKIVNRWCZLVLT-HRRJUXQTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
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	2.1
logP	2.4594
PSA	79.84
MR	81.8931
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	252.17439
PM7_Total_Energy_ev	-3158.72543
PM7_Electronic_Energy_ev	-20740.76485
PM7_Dipole_Debye	11.98537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.562
PM7_LUMO_Energy_ev	-7.991
PM7_COSMO_Area_square_ang	269.7
PM7_COSMO_Volue_cubic_ang	307.1
PM7_Electron_Affinity_ev	7.991
PM7_Ionization_Energy_ev	12.562
PM7_Energy_Gap_ev	4.571
PM7_Global_Hardness_ev	2.2855
PM7_Global_Softness_ev	0.4375410194705754
PM7_Chemical_Potential_ev	-10.2765
PM7_Electronigativity_ev	10.2765
PM7_Back_Donation_Energy_ev	-0.571375
PM7_Electrophilicity_ev	23.10357739006782
OPENEYE_Name	(5~{S})-3-amino-5-(2,6-dichlorophenyl)-5,7-dihydro-4~{H}-pyrazolo[3,4-b]pyridin-3-ylium-6-one
SMILES	c1cc(c(c(c1)Cl)C2C(=O)NC3=C(C2)[C+](N=N3)N)Cl
Canonical_SMILES	O=C1NC2=C(C[C@H]1c1c(Cl)cccc1Cl)[C@@H](N=N2)N
InChI	1/C12H8Cl2N4O/c13-7-2-1-3-8(14)9(7)5-4-6-10(15)17-18-11(6)16-12(5)19/h1-3,5H,4,15H2/p+1/fC12H9Cl2N4O/h16H/q+1
InChI_3D	1S/C12H10Cl2N4O/c13-7-2-1-3-8(14)9(7)5-4-6-10(15)17-18-11(6)16-12(5)19/h1-3,5,10H,4,15H2,(H,16,19)/t5-,10?/m0/s1
AuxInfo	1/5/N:1,2,3,11,12,7,5,6,4,10,8,9,18,19,16,14,15,13,17/E:(2,3)(7,8)(13,14)/F:m/E:m/CRV:10+1,19-1/rA:28cCCCCCCCCCC+CCNNNNOClClHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;s7;s7;s4s9s11;s8;s8s9;s10d13;s10;d9;s5;s6;s1;s2;s3;s11;s11;s12;s14;s16;s16;/rC:-1.3064,4.5264,0;-1.9417,3.7541,0;-.3153,4.3586,0;-.6049,2.6479,0;-1.596,2.8157,0;.0405,3.4185,0;1.736,1.0058,0;1.736,-.0013,0;;2.6938,1.3168,0;.868,1.5137,0;0,1.0058,0;2.6938,-.3126,0;.868,-.4979,0;3.2858,.5022,0;3.0029,2.2678,0;-.8653,-.5012,0;-2.2347,2.0462,0;1.0264,3.2516,0;-1.4813,4.9948,0;-2.4347,3.8375,0;.0023,4.7447,0;.5459,1.8961,0;1.1901,1.8961,0;-.4922,.918,0;.8677,-.9979,0;2.6683,2.6394,0;3.4919,2.3718,0;
Duplicates	CHEMBL5196395_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196395_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196395_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196395_s0_p7_t0.sdf