CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191363_m2_p0 (2533677)

Formula C₁₈H₂₂N₈O₂

MW 382.42

InChIKey UDECGERGHMZHPO-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 1.5482

PSA 118.46

MR 114.32

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.19503

PM7_Total_Energy_ev -4585.66671

PM7_Electronic_Energy_ev -37642.90085

PM7_Dipole_Debye 1.69817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 387.79

PM7_COSMO_Volue_cubic_ang 430.36

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 2.6862869888475838

OPENEYE_Name 5-(4-morpholino-6-piperazin-1-yl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-amine

SMILES c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCNCC5)nc(o2)N

Canonical_SMILES Nc1oc2c(n1)cc(cc2)c1nc(nc(n1)N1CCOCC1)N1CCNCC1

InChI 1/C18H22N8O2/c19-16-21-13-11-12(1-2-14(13)28-16)15-22-17(25-5-3-20-4-6-25)24-18(23-15)26-7-9-27-10-8-26/h1-2,11,20H,3-10H2,(H2,19,21)/f/h19H2

InChI_3D 1S/C18H22N8O2/c19-16-21-13-11-12(1-2-14(13)28-16)15-22-17(25-5-3-20-4-6-25)24-18(23-15)26-7-9-27-10-8-26/h1-2,11,20H,3-10H2,(H2,19,21)

AuxInfo 1/1/N:1,2,11,12,13,14,15,16,17,18,3,4,5,6,7,10,8,9,26,23,19,20,21,22,24,25,28,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;s11;s12;;;s15;s16;s5d10;d7s8;s7d9;d8s9;s11s12;s8s13s14;s9s15s16;s10;s6s10;s17s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s26;s26;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;-.8653,-.5013,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;3.2858,.5023,0;-4.3397,1.5115,0;-5.2093,.0105,0;-3.47,1.0077,0;-4.3397,-.4934,0;-.8742,-3.5038,0;-2.6092,-3.4961,0;-.8787,-4.509,0;-2.6137,-4.5013,0;2.6938,-.3125,0;-1.7351,.0027,0;-.8609,-1.5064,0;-2.6048,-1.4986,0;-5.2051,1.0105,0;-3.4657,.0027,0;-1.7395,-3.0025,0;4.2858,.5024,0;2.6938,1.3169,0;-1.7485,-5.0129,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-4.6612,1.8945,0;-4.0181,1.8944,0;-5.3815,-.459,0;-5.7014,.0989,0;-3.2992,1.4776,0;-2.9774,.922,0;-4.0203,-.8781,0;-4.6624,-.8753,0;-.702,-3.0344,0;-.3821,-3.5924,0;-3.1021,-3.5803,0;-2.7772,-3.0252,0;-.3861,-4.4234,0;-.708,-4.979,0;-2.7886,-4.9697,0;-3.1055,-4.4113,0;-5.6377,1.2611,0;4.5358,.9354,0;4.5358,.0694,0;

Duplicates CHEMBL5191363_m2_p0;CHEMBL5222139_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191363_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191363_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191363_m2_p0.sdf

Formula	C₁₈H₂₂N₈O₂
MW	382.42
InChIKey	UDECGERGHMZHPO-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	1.5482
PSA	118.46
MR	114.32
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.19503
PM7_Total_Energy_ev	-4585.66671
PM7_Electronic_Energy_ev	-37642.90085
PM7_Dipole_Debye	1.69817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	387.79
PM7_COSMO_Volue_cubic_ang	430.36
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	2.6862869888475838
OPENEYE_Name	5-(4-morpholino-6-piperazin-1-yl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-amine
SMILES	c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCNCC5)nc(o2)N
Canonical_SMILES	Nc1oc2c(n1)cc(cc2)c1nc(nc(n1)N1CCOCC1)N1CCNCC1
InChI	1/C18H22N8O2/c19-16-21-13-11-12(1-2-14(13)28-16)15-22-17(25-5-3-20-4-6-25)24-18(23-15)26-7-9-27-10-8-26/h1-2,11,20H,3-10H2,(H2,19,21)/f/h19H2
InChI_3D	1S/C18H22N8O2/c19-16-21-13-11-12(1-2-14(13)28-16)15-22-17(25-5-3-20-4-6-25)24-18(23-15)26-7-9-27-10-8-26/h1-2,11,20H,3-10H2,(H2,19,21)
AuxInfo	1/1/N:1,2,11,12,13,14,15,16,17,18,3,4,5,6,7,10,8,9,26,23,19,20,21,22,24,25,28,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;s11;s12;;;s15;s16;s5d10;d7s8;s7d9;d8s9;s11s12;s8s13s14;s9s15s16;s10;s6s10;s17s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s26;s26;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;-.8653,-.5013,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;3.2858,.5023,0;-4.3397,1.5115,0;-5.2093,.0105,0;-3.47,1.0077,0;-4.3397,-.4934,0;-.8742,-3.5038,0;-2.6092,-3.4961,0;-.8787,-4.509,0;-2.6137,-4.5013,0;2.6938,-.3125,0;-1.7351,.0027,0;-.8609,-1.5064,0;-2.6048,-1.4986,0;-5.2051,1.0105,0;-3.4657,.0027,0;-1.7395,-3.0025,0;4.2858,.5024,0;2.6938,1.3169,0;-1.7485,-5.0129,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-4.6612,1.8945,0;-4.0181,1.8944,0;-5.3815,-.459,0;-5.7014,.0989,0;-3.2992,1.4776,0;-2.9774,.922,0;-4.0203,-.8781,0;-4.6624,-.8753,0;-.702,-3.0344,0;-.3821,-3.5924,0;-3.1021,-3.5803,0;-2.7772,-3.0252,0;-.3861,-4.4234,0;-.708,-4.979,0;-2.7886,-4.9697,0;-3.1055,-4.4113,0;-5.6377,1.2611,0;4.5358,.9354,0;4.5358,.0694,0;
Duplicates	CHEMBL5191363_m2_p0;CHEMBL5222139_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191363_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191363_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191363_m2_p0.sdf