CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198368_s0_p0_t1 (2541290)

Formula C₁₂H₁₁BrN₄O

MW 307.15

InChIKey ZSLSGYFGMTUGHL-RVQYIEHVNA-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 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 3.1719

PSA 69.81

MR 78.1391

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.11985

PM7_Total_Energy_ev -2884.11481

PM7_Electronic_Energy_ev -19322.97919

PM7_Dipole_Debye 6.47519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.032

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 255.95

PM7_COSMO_Volue_cubic_ang 293.48

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 9.032

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.671021004459047

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

SMILES c1ccc(c(c1)C2c3c([nH]nc3NC(=O)N2)C)Br

Canonical_SMILES O=C1Nc2n[nH]c(c2[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/h2-5,10H,1H3,(H3,14,15,16,17,18)/f/h14-16H

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/h2-5,10H,1H3,(H3,14,15,16,17,18)/t10-/m0/s1

AuxInfo 1/1/N:12,1,2,3,4,8,5,7,6,11,9,10,18,16,15,14,13,17/F:m/rA:29cCCCCCCCCCCCCNNNNOBrHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;s5s6;s8;d9;s8s13;s9s10;s10s11;d10;s7;s1;s2;s3;s4;s11;s12;s12;s12;s14;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;.868,-.5079,0;-.7827,2.2826,0;1.8258,-.1969,0;.868,-1.515,0;-.868,-1.5137,0;;2.3666,1.4674,0;1.8258,-1.8263,0;2.4178,-1.0115,0;0,-2.0116,0;-.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;1.8911,1.622,0;2.8422,1.3129,0;2.5212,1.943,0;2.9178,-1.0115,0;-.0003,-2.5116,0;-1.3017,-.2592,0;

Duplicates CHEMBL5198368_s0_p0_t1;CHEMBL5198368_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p0_t1.sdf

Formula	C₁₂H₁₁BrN₄O
MW	307.15
InChIKey	ZSLSGYFGMTUGHL-RVQYIEHVNA-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	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	3.1719
PSA	69.81
MR	78.1391
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.11985
PM7_Total_Energy_ev	-2884.11481
PM7_Electronic_Energy_ev	-19322.97919
PM7_Dipole_Debye	6.47519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.032
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	255.95
PM7_COSMO_Volue_cubic_ang	293.48
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	9.032
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.671021004459047
OPENEYE_Name	(4~{R})-4-(2-bromophenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-d]pyrimidin-6-one
SMILES	c1ccc(c(c1)C2c3c([nH]nc3NC(=O)N2)C)Br
Canonical_SMILES	O=C1Nc2n[nH]c(c2[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/h2-5,10H,1H3,(H3,14,15,16,17,18)/f/h14-16H
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/h2-5,10H,1H3,(H3,14,15,16,17,18)/t10-/m0/s1
AuxInfo	1/1/N:12,1,2,3,4,8,5,7,6,11,9,10,18,16,15,14,13,17/F:m/rA:29cCCCCCCCCCCCCNNNNOBrHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;;s5s6;s8;d9;s8s13;s9s10;s10s11;d10;s7;s1;s2;s3;s4;s11;s12;s12;s12;s14;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;.868,-.5079,0;-.7827,2.2826,0;1.8258,-.1969,0;.868,-1.515,0;-.868,-1.5137,0;;2.3666,1.4674,0;1.8258,-1.8263,0;2.4178,-1.0115,0;0,-2.0116,0;-.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;1.8911,1.622,0;2.8422,1.3129,0;2.5212,1.943,0;2.9178,-1.0115,0;-.0003,-2.5116,0;-1.3017,-.2592,0;
Duplicates	CHEMBL5198368_s0_p0_t1;CHEMBL5198368_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198368_s0_p0_t1.sdf