CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197032 (2539883)

Formula C₁₈H₁₃BrN₄

MW 365.23

InChIKey XKCHBVMHDJUFRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.9754

PSA 42.22

MR 95.6667

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.02471

PM7_Total_Energy_ev -3351.19465

PM7_Electronic_Energy_ev -25251.32753

PM7_Dipole_Debye 7.93375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.349

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 323.92

PM7_COSMO_Volue_cubic_ang 372.46

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 8.349

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev -4.702

PM7_Electronigativity_ev 4.702

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 3.0310945982999726

OPENEYE_Name 2-(4-bromophenyl)-~{N}-phenyl-imidazo[1,2-a]pyrimidin-3-amine

SMILES c1ccc(cc1)Nc2c(nc3n2cccn3)c4ccc(cc4)Br

Canonical_SMILES Brc1ccc(cc1)c1nc2n(c1Nc1ccccc1)cccn2

InChI 1/C18H13BrN4/c19-14-9-7-13(8-10-14)16-17(21-15-5-2-1-3-6-15)23-12-4-11-20-18(23)22-16/h1-12,21H

InChI_3D 1S/C18H13BrN4/c19-14-9-7-13(8-10-14)16-17(21-15-5-2-1-3-6-15)23-12-4-11-20-18(23)22-16/h1-12,21H

AuxInfo 1/0/N:1,2,3,16,6,7,4,5,8,9,18,17,10,12,11,13,14,15,23,20,22,19,21/E:(2,3)(5,6)(7,8)(9,10)/rA:36nCCCCCCCCCCCCCCCCCCNNNNBrHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;;;d16;s16;s13d15;s15d18;s14s15s17;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s22;/rC:1.2204,4.2126,0;.9085,3.2624,0;2.1979,4.4233,0;4.7832,.364,0;4.7834,-1.371,0;1.5811,2.5154,0;2.8705,3.6763,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;2.5655,2.7185,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.2346,1.9753,0;7.2962,-.5034,0;.8858,4.5841,0;.4193,3.1592,0;2.3518,4.899,0;4.5326,.7966,0;4.5327,-1.8037,0;1.4252,2.0403,0;3.3593,3.7816,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.7237,2.0793,0;

Duplicates CHEMBL5197032

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197032.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197032.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197032.sdf

Formula	C₁₈H₁₃BrN₄
MW	365.23
InChIKey	XKCHBVMHDJUFRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.9754
PSA	42.22
MR	95.6667
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.02471
PM7_Total_Energy_ev	-3351.19465
PM7_Electronic_Energy_ev	-25251.32753
PM7_Dipole_Debye	7.93375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.349
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	323.92
PM7_COSMO_Volue_cubic_ang	372.46
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	8.349
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	-4.702
PM7_Electronigativity_ev	4.702
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	3.0310945982999726
OPENEYE_Name	2-(4-bromophenyl)-~{N}-phenyl-imidazo[1,2-a]pyrimidin-3-amine
SMILES	c1ccc(cc1)Nc2c(nc3n2cccn3)c4ccc(cc4)Br
Canonical_SMILES	Brc1ccc(cc1)c1nc2n(c1Nc1ccccc1)cccn2
InChI	1/C18H13BrN4/c19-14-9-7-13(8-10-14)16-17(21-15-5-2-1-3-6-15)23-12-4-11-20-18(23)22-16/h1-12,21H
InChI_3D	1S/C18H13BrN4/c19-14-9-7-13(8-10-14)16-17(21-15-5-2-1-3-6-15)23-12-4-11-20-18(23)22-16/h1-12,21H
AuxInfo	1/0/N:1,2,3,16,6,7,4,5,8,9,18,17,10,12,11,13,14,15,23,20,22,19,21/E:(2,3)(5,6)(7,8)(9,10)/rA:36nCCCCCCCCCCCCCCCCCCNNNNBrHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;;;d16;s16;s13d15;s15d18;s14s15s17;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s22;/rC:1.2204,4.2126,0;.9085,3.2624,0;2.1979,4.4233,0;4.7832,.364,0;4.7834,-1.371,0;1.5811,2.5154,0;2.8705,3.6763,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;2.5655,2.7185,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.2346,1.9753,0;7.2962,-.5034,0;.8858,4.5841,0;.4193,3.1592,0;2.3518,4.899,0;4.5326,.7966,0;4.5327,-1.8037,0;1.4252,2.0403,0;3.3593,3.7816,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;3.7237,2.0793,0;
Duplicates	CHEMBL5197032
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197032.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197032.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197032.sdf