CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190209_p7 (2532387)

Formula C₂₃H₂₉BrN₅O

MW 471.42

InChIKey OUZYRNZZJYVBQI-NHZIQEJYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.9607

PSA 55.89

MR 128.288

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.20637

PM7_Total_Energy_ev -4657.84308

PM7_Electronic_Energy_ev -44768.98858

PM7_Dipole_Debye 8.25564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.129

PM7_LUMO_Energy_ev -3.808

PM7_COSMO_Area_square_ang 416.06

PM7_COSMO_Volue_cubic_ang 522.75

PM7_Electron_Affinity_ev 3.808

PM7_Ionization_Energy_ev 11.129

PM7_Energy_Gap_ev 7.321

PM7_Global_Hardness_ev 3.6605

PM7_Global_Softness_ev 0.2731867231252561

PM7_Chemical_Potential_ev -7.4685

PM7_Electronigativity_ev 7.4685

PM7_Back_Donation_Energy_ev -0.915125

PM7_Electrophilicity_ev 7.618971759322497

OPENEYE_Name 2-[4-bromo-2-(morpholin-4-ium-4-ylmethyl)phenyl]-~{N}-cyclohexyl-imidazo[1,2-a]pyrimidin-3-amine

SMILES c1cc(cc(c1c2c(n3c(n2)nccc3)NC4CCCCC4)C[NH+]5CCOCC5)Br

Canonical_SMILES Brc1ccc(c(c1)C[NH+]1CCOCC1)c1nc2n(c1NC1CCCCC1)cccn2

InChI 1/C23H28BrN5O/c24-18-7-8-20(17(15-18)16-28-11-13-30-14-12-28)21-22(26-19-5-2-1-3-6-19)29-10-4-9-25-23(29)27-21/h4,7-10,15,19,26H,1-3,5-6,11-14,16H2/p+1/fC23H29BrN5O/h28H/q+1

InChI_3D 1S/C23H28BrN5O/c24-18-7-8-20(17(15-18)16-28-11-13-30-14-12-28)21-22(26-19-5-2-1-3-6-19)29-10-4-9-25-23(29)27-21/h4,7-10,15,19,26H,1-3,5-6,11-14,16H2/p+1

AuxInfo 1/1/N:13,14,15,10,16,17,2,1,12,11,18,19,20,21,3,23,5,6,22,4,7,8,9,30,25,28,24,27,26,29/E:(2,3)(5,6)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;;;d10;s10;;s13;s13;s14;s15;;;s18;s19;s16s17;s5;s7d9;s9d12;s8s9s11;s18s19s23;s8s22;s20s21;s6;s1;s2;s3;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s28;s27;/rC:4.7832,.364,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;4.7834,-1.371,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;1.7658,4.5719,0;2.6492,4.1032,0;.9151,4.0461,0;2.6822,3.0986,0;.9482,3.0415,0;2.6356,-4.3894,0;4.3449,-4.0922,0;2.8078,-5.3798,0;4.5172,-5.0825,0;1.8319,2.5626,0;4.2821,-2.2363,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.405,-3.7507,0;3.0028,1.262,0;3.7495,-5.7313,0;7.2962,-.5034,0;4.5326,.7966,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;1.4323,4.9445,0;2.074,4.9656,0;2.8037,4.5787,0;3.1442,4.0331,0;.4257,3.9436,0;.7296,4.5105,0;3.1713,3.2025,0;2.8704,2.6353,0;.7909,2.5669,0;.4533,3.113,0;2.3875,-3.9554,0;2.1652,-4.5589,0;4.8449,-4.0929,0;4.432,-3.5998,0;2.3078,-5.3776,0;2.7179,-5.8716,0;4.7678,-5.5151,0;4.9871,-4.9117,0;1.5225,2.1698,0;3.8495,-1.9857,0;4.7148,-2.4869,0;3.4919,1.366,0;3.0231,-3.428,0;

Duplicates CHEMBL5190209_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190209_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190209_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190209_p7.sdf

Formula	C₂₃H₂₉BrN₅O
MW	471.42
InChIKey	OUZYRNZZJYVBQI-NHZIQEJYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.9607
PSA	55.89
MR	128.288
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.20637
PM7_Total_Energy_ev	-4657.84308
PM7_Electronic_Energy_ev	-44768.98858
PM7_Dipole_Debye	8.25564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.129
PM7_LUMO_Energy_ev	-3.808
PM7_COSMO_Area_square_ang	416.06
PM7_COSMO_Volue_cubic_ang	522.75
PM7_Electron_Affinity_ev	3.808
PM7_Ionization_Energy_ev	11.129
PM7_Energy_Gap_ev	7.321
PM7_Global_Hardness_ev	3.6605
PM7_Global_Softness_ev	0.2731867231252561
PM7_Chemical_Potential_ev	-7.4685
PM7_Electronigativity_ev	7.4685
PM7_Back_Donation_Energy_ev	-0.915125
PM7_Electrophilicity_ev	7.618971759322497
OPENEYE_Name	2-[4-bromo-2-(morpholin-4-ium-4-ylmethyl)phenyl]-~{N}-cyclohexyl-imidazo[1,2-a]pyrimidin-3-amine
SMILES	c1cc(cc(c1c2c(n3c(n2)nccc3)NC4CCCCC4)C[NH+]5CCOCC5)Br
Canonical_SMILES	Brc1ccc(c(c1)C[NH+]1CCOCC1)c1nc2n(c1NC1CCCCC1)cccn2
InChI	1/C23H28BrN5O/c24-18-7-8-20(17(15-18)16-28-11-13-30-14-12-28)21-22(26-19-5-2-1-3-6-19)29-10-4-9-25-23(29)27-21/h4,7-10,15,19,26H,1-3,5-6,11-14,16H2/p+1/fC23H29BrN5O/h28H/q+1
InChI_3D	1S/C23H28BrN5O/c24-18-7-8-20(17(15-18)16-28-11-13-30-14-12-28)21-22(26-19-5-2-1-3-6-19)29-10-4-9-25-23(29)27-21/h4,7-10,15,19,26H,1-3,5-6,11-14,16H2/p+1
AuxInfo	1/1/N:13,14,15,10,16,17,2,1,12,11,18,19,20,21,3,23,5,6,22,4,7,8,9,30,25,28,24,27,26,29/E:(2,3)(5,6)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;;;d10;s10;;s13;s13;s14;s15;;;s18;s19;s16s17;s5;s7d9;s9d12;s8s9s11;s18s19s23;s8s22;s20s21;s6;s1;s2;s3;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s28;s27;/rC:4.7832,.364,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;4.7834,-1.371,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;1.7658,4.5719,0;2.6492,4.1032,0;.9151,4.0461,0;2.6822,3.0986,0;.9482,3.0415,0;2.6356,-4.3894,0;4.3449,-4.0922,0;2.8078,-5.3798,0;4.5172,-5.0825,0;1.8319,2.5626,0;4.2821,-2.2363,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.405,-3.7507,0;3.0028,1.262,0;3.7495,-5.7313,0;7.2962,-.5034,0;4.5326,.7966,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;1.4323,4.9445,0;2.074,4.9656,0;2.8037,4.5787,0;3.1442,4.0331,0;.4257,3.9436,0;.7296,4.5105,0;3.1713,3.2025,0;2.8704,2.6353,0;.7909,2.5669,0;.4533,3.113,0;2.3875,-3.9554,0;2.1652,-4.5589,0;4.8449,-4.0929,0;4.432,-3.5998,0;2.3078,-5.3776,0;2.7179,-5.8716,0;4.7678,-5.5151,0;4.9871,-4.9117,0;1.5225,2.1698,0;3.8495,-1.9857,0;4.7148,-2.4869,0;3.4919,1.366,0;3.0231,-3.428,0;
Duplicates	CHEMBL5190209_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190209_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190209_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190209_p7.sdf