CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187941 (2529880)

Formula C₁₆H₁₅BrN₈

MW 399.25

InChIKey ZXEPSLPRCCPTTH-JYJKRXKFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.6486

PSA 107.2

MR 99.8318

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.83588

PM7_Total_Energy_ev -3876.88531

PM7_Electronic_Energy_ev -28883.65559

PM7_Dipole_Debye 5.82956

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.53

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 370.21

PM7_COSMO_Volue_cubic_ang 399.29

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 8.53

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -4.5175

PM7_Electronigativity_ev 4.5175

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 2.543028816199377

OPENEYE_Name ~{N}6-[(4-bromophenyl)methyl]-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-1~{H}-pyrazolo[5,4-d]pyrimidine-4,6-diamine

SMILES c1cc(ccc1CNc2nc3c(cn[nH]3)c(n2)Nc4cc([nH]n4)C)Br

Canonical_SMILES Brc1ccc(cc1)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)[nH]nc2

InChI 1/C16H15BrN8/c1-9-6-13(24-23-9)20-14-12-8-19-25-15(12)22-16(21-14)18-7-10-2-4-11(17)5-3-10/h2-6,8H,7H2,1H3,(H4,18,19,20,21,22,23,24,25)/f/h18,20,23,25H

InChI_3D 1S/C16H15BrN8/c1-9-6-13(24-23-9)20-14-12-8-19-25-15(12)22-16(21-14)18-7-10-2-4-11(17)5-3-10/h2-6,8H,7H2,1H3,(H4,18,19,20,21,22,23,24,25)

AuxInfo 1/1/N:15,1,2,3,4,5,16,6,10,8,9,7,12,13,11,14,25,24,17,23,19,18,21,20,22/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNNNBrHHHHHHHHHHHHHHH/rB:;d1;s2;;;s6;s1d2;s3d4;d5;d7;s5;s7;;s10;s8;d6;s11d14;d13s14;d12;s10s20;s11s17;s12s13;s14s16;s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s21;s22;s23;s24;/rC:-.8623,-4.5112,0;-2.5973,-4.5136,0;-.8609,-5.5164,0;-2.5959,-5.5188,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.7305,-4.0149,0;-1.7277,-6.0253,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;-2.3523,3.6176,0;-1.7319,-3.0149,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-1.7787,1.0903,0;-2.4503,1.8374,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-1.7263,-7.0253,0;-.43,-4.26,0;-3.0303,-4.2636,0;-.4268,-5.7645,0;-3.0293,-5.7682,0;-.5954,2.8287,0;1.9803,.2786,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-2.9476,1.7861,0;1.9803,-2.3018,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates CHEMBL5187941

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187941.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187941.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187941.sdf

Formula	C₁₆H₁₅BrN₈
MW	399.25
InChIKey	ZXEPSLPRCCPTTH-JYJKRXKFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.6486
PSA	107.2
MR	99.8318
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.83588
PM7_Total_Energy_ev	-3876.88531
PM7_Electronic_Energy_ev	-28883.65559
PM7_Dipole_Debye	5.82956
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.53
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	370.21
PM7_COSMO_Volue_cubic_ang	399.29
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	8.53
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-4.5175
PM7_Electronigativity_ev	4.5175
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	2.543028816199377
OPENEYE_Name	~{N}6-[(4-bromophenyl)methyl]-~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-1~{H}-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1cc(ccc1CNc2nc3c(cn[nH]3)c(n2)Nc4cc([nH]n4)C)Br
Canonical_SMILES	Brc1ccc(cc1)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)[nH]nc2
InChI	1/C16H15BrN8/c1-9-6-13(24-23-9)20-14-12-8-19-25-15(12)22-16(21-14)18-7-10-2-4-11(17)5-3-10/h2-6,8H,7H2,1H3,(H4,18,19,20,21,22,23,24,25)/f/h18,20,23,25H
InChI_3D	1S/C16H15BrN8/c1-9-6-13(24-23-9)20-14-12-8-19-25-15(12)22-16(21-14)18-7-10-2-4-11(17)5-3-10/h2-6,8H,7H2,1H3,(H4,18,19,20,21,22,23,24,25)
AuxInfo	1/1/N:15,1,2,3,4,5,16,6,10,8,9,7,12,13,11,14,25,24,17,23,19,18,21,20,22/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNNNBrHHHHHHHHHHHHHHH/rB:;d1;s2;;;s6;s1d2;s3d4;d5;d7;s5;s7;;s10;s8;d6;s11d14;d13s14;d12;s10s20;s11s17;s12s13;s14s16;s9;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s21;s22;s23;s24;/rC:-.8623,-4.5112,0;-2.5973,-4.5136,0;-.8609,-5.5164,0;-2.5959,-5.5188,0;-.9675,2.4948,0;1.8258,-.1969,0;.868,-.5079,0;-1.7305,-4.0149,0;-1.7277,-6.0253,0;-1.9471,2.7034,0;.868,-1.515,0;-.866,1.5,0;;-.868,-1.5137,0;-2.3523,3.6176,0;-1.7319,-3.0149,0;2.4178,-1.0115,0;0,-2.0116,0;-.868,-.5079,0;-1.7787,1.0903,0;-2.4503,1.8374,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-1.7263,-7.0253,0;-.43,-4.26,0;-3.0303,-4.2636,0;-.4268,-5.7645,0;-3.0293,-5.7682,0;-.5954,2.8287,0;1.9803,.2786,0;-2.8094,3.415,0;-1.8952,3.8202,0;-2.5549,4.0747,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-2.9476,1.7861,0;1.9803,-2.3018,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL5187941
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187941.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187941.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187941.sdf