CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198368_s0_p7_t0 (2541291)

Formula C₁₂H₁₂BrN₄O

MW 308.16

InChIKey KPPPPQDZNFKKED-WVTSDQPPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 1.9502

PSA 77.34

MR 87.9221

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.38304

PM7_Total_Energy_ev -2889.9747

PM7_Electronic_Energy_ev -19623.0592

PM7_Dipole_Debye 7.64188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.772

PM7_LUMO_Energy_ev -5.635

PM7_COSMO_Area_square_ang 258.84

PM7_COSMO_Volue_cubic_ang 297.64

PM7_Electron_Affinity_ev 5.635

PM7_Ionization_Energy_ev 12.772

PM7_Energy_Gap_ev 7.137

PM7_Global_Hardness_ev 3.5685

PM7_Global_Softness_ev 0.28022978842650975

PM7_Chemical_Potential_ev -9.2035

PM7_Electronigativity_ev 9.2035

PM7_Back_Donation_Energy_ev -0.892125

PM7_Electrophilicity_ev 11.86834976180468

OPENEYE_Name (3~{a}~{R},4~{R})-4-(2-bromophenyl)-3-methyl-1,3~{a},4,5-tetrahydropyrazolo[3,4-d]pyrimidin-7-ium-6-one

SMILES c1ccc(c(c1)C2C3C(=NNC3=[NH+]C(=O)N2)C)Br

Canonical_SMILES O=C1[NH]=C2NN=C([C@H]2[C@@H](N1)c1ccccc1Br)C

InChI 1/C12H11BrN4O/c1-6-9-10(7-4-2-3-5-8(7)13)14-12(18)15-11(9)17-16-6/h2-5,9-10H,1H3,(H2,14,15,17,18)/p+1/fC12H12BrN4O/h14-15,17H/q+1

InChI_3D 1S/C12H12BrN4O/c1-6-9-10(7-4-2-3-5-8(7)13)14-12(18)15-11(9)17-16-6/h2-5,9-10,15,17H,1H3,(H,14,18)/t9-,10-/m0/s1

AuxInfo 1/1/N:12,1,2,3,4,7,5,6,11,10,8,9,18,16,14,13,15,17/F:m/rA:30cCCCCCCCCCCCCNN+NNOBrHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s7s8s10;s7;d7;d8s9;s8s13;s9s10;d9;s6;s1;s2;s3;s4;s10;s11;s12;s12;s12;s15;s16;s14;/rC:-2.7609,1.9238,0;-2.4262,2.8661,0;-2.1165,1.159,0;-1.4371,3.0455,0;-1.1275,1.3384,0;-.7827,2.2826,0;1.8258,-.1969,0;.868,-1.515,0;-.868,-1.5137,0;;.868,-.5079,0;2.3666,1.4674,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;.2012,2.461,0;-3.2528,1.8346,0;-2.75,3.2471,0;-2.2859,.6886,0;-1.2698,3.5167,0;.3221,.3824,0;.4343,-.7566,0;1.8911,1.622,0;2.8422,1.3129,0;2.5212,1.943,0;1.9803,-2.3018,0;-1.3017,-.2592,0;-.0003,-2.5116,0;

Duplicates CHEMBL5198368_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p7_t0.sdf

Formula	C₁₂H₁₂BrN₄O
MW	308.16
InChIKey	KPPPPQDZNFKKED-WVTSDQPPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	1.9502
PSA	77.34
MR	87.9221
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.38304
PM7_Total_Energy_ev	-2889.9747
PM7_Electronic_Energy_ev	-19623.0592
PM7_Dipole_Debye	7.64188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.772
PM7_LUMO_Energy_ev	-5.635
PM7_COSMO_Area_square_ang	258.84
PM7_COSMO_Volue_cubic_ang	297.64
PM7_Electron_Affinity_ev	5.635
PM7_Ionization_Energy_ev	12.772
PM7_Energy_Gap_ev	7.137
PM7_Global_Hardness_ev	3.5685
PM7_Global_Softness_ev	0.28022978842650975
PM7_Chemical_Potential_ev	-9.2035
PM7_Electronigativity_ev	9.2035
PM7_Back_Donation_Energy_ev	-0.892125
PM7_Electrophilicity_ev	11.86834976180468
OPENEYE_Name	(3~{a}~{R},4~{R})-4-(2-bromophenyl)-3-methyl-1,3~{a},4,5-tetrahydropyrazolo[3,4-d]pyrimidin-7-ium-6-one
SMILES	c1ccc(c(c1)C2C3C(=NNC3=[NH+]C(=O)N2)C)Br
Canonical_SMILES	O=C1[NH]=C2NN=C([C@H]2[C@@H](N1)c1ccccc1Br)C
InChI	1/C12H11BrN4O/c1-6-9-10(7-4-2-3-5-8(7)13)14-12(18)15-11(9)17-16-6/h2-5,9-10H,1H3,(H2,14,15,17,18)/p+1/fC12H12BrN4O/h14-15,17H/q+1
InChI_3D	1S/C12H12BrN4O/c1-6-9-10(7-4-2-3-5-8(7)13)14-12(18)15-11(9)17-16-6/h2-5,9-10,15,17H,1H3,(H,14,18)/t9-,10-/m0/s1
AuxInfo	1/1/N:12,1,2,3,4,7,5,6,11,10,8,9,18,16,14,13,15,17/F:m/rA:30cCCCCCCCCCCCCNN+NNOBrHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s7s8s10;s7;d7;d8s9;s8s13;s9s10;d9;s6;s1;s2;s3;s4;s10;s11;s12;s12;s12;s15;s16;s14;/rC:-2.7609,1.9238,0;-2.4262,2.8661,0;-2.1165,1.159,0;-1.4371,3.0455,0;-1.1275,1.3384,0;-.7827,2.2826,0;1.8258,-.1969,0;.868,-1.515,0;-.868,-1.5137,0;;.868,-.5079,0;2.3666,1.4674,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;.2012,2.461,0;-3.2528,1.8346,0;-2.75,3.2471,0;-2.2859,.6886,0;-1.2698,3.5167,0;.3221,.3824,0;.4343,-.7566,0;1.8911,1.622,0;2.8422,1.3129,0;2.5212,1.943,0;1.9803,-2.3018,0;-1.3017,-.2592,0;-.0003,-2.5116,0;
Duplicates	CHEMBL5198368_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p7_t0.sdf