CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197058 (2539911)

Formula C₂₀H₂₃BrN₄

MW 399.33

InChIKey YJDQZHLRJLDTGN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

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 1

XLogP3 0

XLogP 5.28

logP 5.5932

PSA 42.22

MR 107.282

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.5291

PM7_Total_Energy_ev -3733.53098

PM7_Electronic_Energy_ev -31808.93022

PM7_Dipole_Debye 9.47782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.066

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 370.28

PM7_COSMO_Volue_cubic_ang 431.05

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 8.066

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -4.3385

PM7_Electronigativity_ev 4.3385

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 2.5248265928906775

OPENEYE_Name 2-(4-bromophenyl)-~{N}-cyclohexyl-5,7-dimethyl-imidazo[1,2-a]pyrimidin-3-amine

SMILES c1cc(ccc1c2c(n3c(n2)nc(cc3C)C)NC4CCCCC4)Br

Canonical_SMILES Brc1ccc(cc1)c1nc2n(c1NC1CCCCC1)c(C)cc(n2)C

InChI 1/C20H23BrN4/c1-13-12-14(2)25-19(23-17-6-4-3-5-7-17)18(24-20(25)22-13)15-8-10-16(21)11-9-15/h8-12,17,23H,3-7H2,1-2H3

InChI_3D 1S/C20H23BrN4/c1-13-12-14(2)25-19(23-17-6-4-3-5-7-17)18(24-20(25)22-13)15-8-10-16(21)11-9-15/h8-12,17,23H,3-7H2,1-2H3

AuxInfo 1/0/N:20,19,13,14,15,16,17,1,2,3,4,10,12,11,5,6,18,7,8,9,25,22,24,21,23/E:(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s10;;s13;s13;s14;s15;s16s17;s11;s12;s7d9;s9d12;s8s9s11;s8s18;s6;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s24;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;1.9976,5.2852,0;2.881,4.8165,0;1.1469,4.7594,0;2.914,3.8118,0;1.18,3.7548,0;2.0637,3.2759,0;.868,1.5079,0;-.8653,-1.507,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.2346,1.9753,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;1.6641,5.6578,0;2.3058,5.6789,0;3.0355,5.292,0;3.376,4.7464,0;.6575,4.6569,0;.9614,5.2237,0;3.4031,3.9158,0;3.1022,3.3486,0;1.0226,3.2802,0;.6851,3.8263,0;1.7543,2.8831,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;-.6147,-1.9397,0;3.7237,2.0793,0;

Duplicates CHEMBL5197058

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197058.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197058.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197058.sdf

Formula	C₂₀H₂₃BrN₄
MW	399.33
InChIKey	YJDQZHLRJLDTGN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
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	1
XLogP3	0
XLogP	5.28
logP	5.5932
PSA	42.22
MR	107.282
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.5291
PM7_Total_Energy_ev	-3733.53098
PM7_Electronic_Energy_ev	-31808.93022
PM7_Dipole_Debye	9.47782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.066
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	370.28
PM7_COSMO_Volue_cubic_ang	431.05
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	8.066
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-4.3385
PM7_Electronigativity_ev	4.3385
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	2.5248265928906775
OPENEYE_Name	2-(4-bromophenyl)-~{N}-cyclohexyl-5,7-dimethyl-imidazo[1,2-a]pyrimidin-3-amine
SMILES	c1cc(ccc1c2c(n3c(n2)nc(cc3C)C)NC4CCCCC4)Br
Canonical_SMILES	Brc1ccc(cc1)c1nc2n(c1NC1CCCCC1)c(C)cc(n2)C
InChI	1/C20H23BrN4/c1-13-12-14(2)25-19(23-17-6-4-3-5-7-17)18(24-20(25)22-13)15-8-10-16(21)11-9-15/h8-12,17,23H,3-7H2,1-2H3
InChI_3D	1S/C20H23BrN4/c1-13-12-14(2)25-19(23-17-6-4-3-5-7-17)18(24-20(25)22-13)15-8-10-16(21)11-9-15/h8-12,17,23H,3-7H2,1-2H3
AuxInfo	1/0/N:20,19,13,14,15,16,17,1,2,3,4,10,12,11,5,6,18,7,8,9,25,22,24,21,23/E:(4,5)(6,7)(8,9)(10,11)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s10;;s13;s13;s14;s15;s16s17;s11;s12;s7d9;s9d12;s8s9s11;s8s18;s6;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s24;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;1.9976,5.2852,0;2.881,4.8165,0;1.1469,4.7594,0;2.914,3.8118,0;1.18,3.7548,0;2.0637,3.2759,0;.868,1.5079,0;-.8653,-1.507,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.2346,1.9753,0;7.2962,-.5034,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;1.6641,5.6578,0;2.3058,5.6789,0;3.0355,5.292,0;3.376,4.7464,0;.6575,4.6569,0;.9614,5.2237,0;3.4031,3.9158,0;3.1022,3.3486,0;1.0226,3.2802,0;.6851,3.8263,0;1.7543,2.8831,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;-.6147,-1.9397,0;3.7237,2.0793,0;
Duplicates	CHEMBL5197058
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197058.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197058.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197058.sdf