CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101434 (1512)

Formula C₁₅H₁₆BrN₅

MW 346.23

InChIKey STDNEMKKQXVNNS-CMNYYERHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 3.9239

PSA 66.49

MR 87.7564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.1115

PM7_Total_Energy_ev -3210.26002

PM7_Electronic_Energy_ev -23049.74818

PM7_Dipole_Debye 5.86083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 323.24

PM7_COSMO_Volue_cubic_ang 357.06

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.936

PM7_Global_Hardness_ev 3.968

PM7_Global_Softness_ev 0.25201612903225806

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -0.992

PM7_Electrophilicity_ev 2.763418472782258

OPENEYE_Name ~{N}-[(2-bromophenyl)methyl]-3-isopropyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

SMILES c1ccc(c(c1)CNc2c3c(c(n[nH]3)C(C)C)ncn2)Br

Canonical_SMILES Brc1ccccc1CNc1ncnc2c1[nH]nc2C(C)C

InChI 1/C15H16BrN5/c1-9(2)12-13-14(21-20-12)15(19-8-18-13)17-7-10-5-3-4-6-11(10)16/h3-6,8-9H,7H2,1-2H3,(H,20,21)(H,17,18,19)/f/h17,21H

InChI_3D 1S/C15H16BrN5/c1-9(2)12-13-14(21-20-12)15(19-8-18-13)17-7-10-5-3-4-6-11(10)16/h3-6,8-9H,7H2,1-2H3,(H,20,21)(H,17,18,19)

AuxInfo 1/1/N:12,13,1,2,3,4,14,5,15,6,9,10,7,8,11,21,20,16,17,18,19/E:(1,2)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNNBrHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d7;d4s6;s7;s8;;;s6;s10s12s13;d5s7;s5d11;d10;s8s18;s11s14;s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s19;s20;/rC:-3.4672,1.9948,0;-3.473,2.9948,0;-2.6011,1.4948,0;-2.604,3.5,0;-.868,-1.5137,0;-1.7321,2,0;.868,-1.515,0;.868,-.5079,0;-1.7291,3.0051,0;1.8258,-1.8263,0;;3.0858,-2.4684,0;1.1837,-3.0863,0;-.866,1.5,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;-.8645,3.5077,0;-3.8994,1.7435,0;-3.9071,3.2429,0;-2.6003,.9948,0;-2.6069,4,0;-1.3007,-1.7643,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;-.616,1.933,0;-1.116,1.067,0;2.2893,-3.2529,0;1.9803,.2786,0;.433,1.25,0;

Duplicates CHEMBL101434

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101434.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101434.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101434.sdf

Formula	C₁₅H₁₆BrN₅
MW	346.23
InChIKey	STDNEMKKQXVNNS-CMNYYERHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	3.9239
PSA	66.49
MR	87.7564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.1115
PM7_Total_Energy_ev	-3210.26002
PM7_Electronic_Energy_ev	-23049.74818
PM7_Dipole_Debye	5.86083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	323.24
PM7_COSMO_Volue_cubic_ang	357.06
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.936
PM7_Global_Hardness_ev	3.968
PM7_Global_Softness_ev	0.25201612903225806
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-0.992
PM7_Electrophilicity_ev	2.763418472782258
OPENEYE_Name	~{N}-[(2-bromophenyl)methyl]-3-isopropyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
SMILES	c1ccc(c(c1)CNc2c3c(c(n[nH]3)C(C)C)ncn2)Br
Canonical_SMILES	Brc1ccccc1CNc1ncnc2c1[nH]nc2C(C)C
InChI	1/C15H16BrN5/c1-9(2)12-13-14(21-20-12)15(19-8-18-13)17-7-10-5-3-4-6-11(10)16/h3-6,8-9H,7H2,1-2H3,(H,20,21)(H,17,18,19)/f/h17,21H
InChI_3D	1S/C15H16BrN5/c1-9(2)12-13-14(21-20-12)15(19-8-18-13)17-7-10-5-3-4-6-11(10)16/h3-6,8-9H,7H2,1-2H3,(H,20,21)(H,17,18,19)
AuxInfo	1/1/N:12,13,1,2,3,4,14,5,15,6,9,10,7,8,11,21,20,16,17,18,19/E:(1,2)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNNNBrHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d7;d4s6;s7;s8;;;s6;s10s12s13;d5s7;s5d11;d10;s8s18;s11s14;s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s19;s20;/rC:-3.4672,1.9948,0;-3.473,2.9948,0;-2.6011,1.4948,0;-2.604,3.5,0;-.868,-1.5137,0;-1.7321,2,0;.868,-1.515,0;.868,-.5079,0;-1.7291,3.0051,0;1.8258,-1.8263,0;;3.0858,-2.4684,0;1.1837,-3.0863,0;-.866,1.5,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;-.8645,3.5077,0;-3.8994,1.7435,0;-3.9071,3.2429,0;-2.6003,.9948,0;-2.6069,4,0;-1.3007,-1.7643,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;-.616,1.933,0;-1.116,1.067,0;2.2893,-3.2529,0;1.9803,.2786,0;.433,1.25,0;
Duplicates	CHEMBL101434
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101434.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101434.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101434.sdf