CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198368_s0_p0_t0 (2541289)

Formula C₁₂H₁₁BrN₄O

MW 307.15

InChIKey KPPPPQDZNFKKED-OENXLSQZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 1.736

PSA 65.85

MR 86.9594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.11951

PM7_Total_Energy_ev -2883.16527

PM7_Electronic_Energy_ev -19291.91674

PM7_Dipole_Debye 7.60883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 256.55

PM7_COSMO_Volue_cubic_ang 294.77

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -5.24

PM7_Electronigativity_ev 5.24

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 3.182382939267501

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

SMILES c1ccc(c(c1)C2C3C(=NNC3=NC(=O)N2)C)Br

Canonical_SMILES O=C1N=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)/f/h14,17H

InChI_3D 1S/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)/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:29cCCCCCCCCCCCCNNNNOBrHHHHHHHHHHH/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;/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;

Duplicates CHEMBL5198368_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p0_t0.sdf

Formula	C₁₂H₁₁BrN₄O
MW	307.15
InChIKey	KPPPPQDZNFKKED-OENXLSQZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	1.736
PSA	65.85
MR	86.9594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.11951
PM7_Total_Energy_ev	-2883.16527
PM7_Electronic_Energy_ev	-19291.91674
PM7_Dipole_Debye	7.60883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	256.55
PM7_COSMO_Volue_cubic_ang	294.77
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-5.24
PM7_Electronigativity_ev	5.24
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	3.182382939267501
OPENEYE_Name	(3~{a}~{R},4~{R})-4-(2-bromophenyl)-3-methyl-1,3~{a},4,5-tetrahydropyrazolo[3,4-d]pyrimidin-6-one
SMILES	c1ccc(c(c1)C2C3C(=NNC3=NC(=O)N2)C)Br
Canonical_SMILES	O=C1N=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)/f/h14,17H
InChI_3D	1S/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)/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:29cCCCCCCCCCCCCNNNNOBrHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL5198368_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p0_t0.sdf