CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185579 (2527372)

Formula C₂₀H₂₅N₇O₃

MW 411.46

InChIKey GAKRYJBSPALOIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.549

PSA 92.88

MR 118.491

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.90402

PM7_Total_Energy_ev -4980.79878

PM7_Electronic_Energy_ev -42101.09958

PM7_Dipole_Debye 3.15345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.3

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 422

PM7_COSMO_Volue_cubic_ang 468.99

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 8.3

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -4.4235

PM7_Electronigativity_ev 4.4235

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 2.523842673803689

OPENEYE_Name 5-(4,6-dimorpholino-1,3,5-triazin-2-yl)-~{N},~{N}-dimethyl-1,3-benzoxazol-2-amine

SMILES c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCOCC5)nc(o2)N(C)C

Canonical_SMILES CN(c1oc2c(n1)cc(cc2)c1nc(nc(n1)N1CCOCC1)N1CCOCC1)C

InChI 1/C20H25N7O3/c1-25(2)20-21-15-13-14(3-4-16(15)30-20)17-22-18(26-5-9-28-10-6-26)24-19(23-17)27-7-11-29-12-8-27/h3-4,13H,5-12H2,1-2H3

InChI_3D 1S/C20H25N7O3/c1-25(2)20-21-15-13-14(3-4-16(15)30-20)17-22-18(26-5-9-28-10-6-26)24-19(23-17)27-7-11-29-12-8-27/h3-4,13H,5-12H2,1-2H3

AuxInfo 1/0/N:19,20,1,2,11,12,13,14,15,16,17,18,3,4,5,6,7,8,9,10,21,22,23,24,27,25,26,29,30,28/E:(1,2)(5,6,7,8)(9,10,11,12)(18,19)(22,23)(26,27)(28,29)/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;;;s11;s12;s13;s14;;;s5d10;d7s8;s7d9;d8s9;s8s11s12;s9s13s14;s10s19s20;s6s10;s15s16;s17s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/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;-4.3311,-.4985,0;-3.4613,1.0028,0;-.8742,-3.5038,0;-2.6092,-3.4961,0;-5.2008,.0054,0;-4.3311,1.5067,0;-.8787,-4.509,0;-2.6137,-4.5013,0;4.7857,1.3684,0;4.7859,-.3636,0;2.6938,-.3125,0;-1.7351,.0027,0;-.8609,-1.5064,0;-2.6048,-1.4986,0;-3.4657,.0027,0;-1.7395,-3.0025,0;4.2858,.5024,0;2.6938,1.3169,0;-5.2052,1.0106,0;-1.7485,-5.0129,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-4.0095,-.8814,0;-4.6527,-.8813,0;-3.2891,1.4722,0;-2.9692,.9142,0;-.702,-3.0344,0;-.3821,-3.5924,0;-3.1021,-3.5803,0;-2.7772,-3.0252,0;-5.3716,-.4645,0;-5.6934,.091,0;-4.6504,1.8914,0;-4.0083,1.8886,0;-.3861,-4.4234,0;-.708,-4.979,0;-2.7886,-4.9697,0;-3.1055,-4.4113,0;5.2188,1.1184,0;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,-.1136,0;4.3529,-.6137,0;5.0359,-.7966,0;

Duplicates CHEMBL5185579

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185579.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185579.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185579.sdf

Formula	C₂₀H₂₅N₇O₃
MW	411.46
InChIKey	GAKRYJBSPALOIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.549
PSA	92.88
MR	118.491
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.90402
PM7_Total_Energy_ev	-4980.79878
PM7_Electronic_Energy_ev	-42101.09958
PM7_Dipole_Debye	3.15345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.3
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	422
PM7_COSMO_Volue_cubic_ang	468.99
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	8.3
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-4.4235
PM7_Electronigativity_ev	4.4235
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	2.523842673803689
OPENEYE_Name	5-(4,6-dimorpholino-1,3,5-triazin-2-yl)-~{N},~{N}-dimethyl-1,3-benzoxazol-2-amine
SMILES	c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCOCC5)nc(o2)N(C)C
Canonical_SMILES	CN(c1oc2c(n1)cc(cc2)c1nc(nc(n1)N1CCOCC1)N1CCOCC1)C
InChI	1/C20H25N7O3/c1-25(2)20-21-15-13-14(3-4-16(15)30-20)17-22-18(26-5-9-28-10-6-26)24-19(23-17)27-7-11-29-12-8-27/h3-4,13H,5-12H2,1-2H3
InChI_3D	1S/C20H25N7O3/c1-25(2)20-21-15-13-14(3-4-16(15)30-20)17-22-18(26-5-9-28-10-6-26)24-19(23-17)27-7-11-29-12-8-27/h3-4,13H,5-12H2,1-2H3
AuxInfo	1/0/N:19,20,1,2,11,12,13,14,15,16,17,18,3,4,5,6,7,8,9,10,21,22,23,24,27,25,26,29,30,28/E:(1,2)(5,6,7,8)(9,10,11,12)(18,19)(22,23)(26,27)(28,29)/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;;;s11;s12;s13;s14;;;s5d10;d7s8;s7d9;d8s9;s8s11s12;s9s13s14;s10s19s20;s6s10;s15s16;s17s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/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;-4.3311,-.4985,0;-3.4613,1.0028,0;-.8742,-3.5038,0;-2.6092,-3.4961,0;-5.2008,.0054,0;-4.3311,1.5067,0;-.8787,-4.509,0;-2.6137,-4.5013,0;4.7857,1.3684,0;4.7859,-.3636,0;2.6938,-.3125,0;-1.7351,.0027,0;-.8609,-1.5064,0;-2.6048,-1.4986,0;-3.4657,.0027,0;-1.7395,-3.0025,0;4.2858,.5024,0;2.6938,1.3169,0;-5.2052,1.0106,0;-1.7485,-5.0129,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-4.0095,-.8814,0;-4.6527,-.8813,0;-3.2891,1.4722,0;-2.9692,.9142,0;-.702,-3.0344,0;-.3821,-3.5924,0;-3.1021,-3.5803,0;-2.7772,-3.0252,0;-5.3716,-.4645,0;-5.6934,.091,0;-4.6504,1.8914,0;-4.0083,1.8886,0;-.3861,-4.4234,0;-.708,-4.979,0;-2.7886,-4.9697,0;-3.1055,-4.4113,0;5.2188,1.1184,0;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,-.1136,0;4.3529,-.6137,0;5.0359,-.7966,0;
Duplicates	CHEMBL5185579
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185579.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185579.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185579.sdf