CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194277 (2536880)

Formula C₂₅H₂₇N₇O₃

MW 473.53

InChIKey WPEPXRQLELCQIB-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.1681

PSA 101.67

MR 138.077

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.61475

PM7_Total_Energy_ev -5621.69026

PM7_Electronic_Energy_ev -49483.33041

PM7_Dipole_Debye 2.99866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 485.86

PM7_COSMO_Volue_cubic_ang 545.32

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -4.5275

PM7_Electronigativity_ev 4.5275

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 2.5996520291693086

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

SMILES c1ccc(cc1)CNc2nc3cc(ccc3o2)c4nc(nc(n4)N5CCOCC5)N6CCOCC6

Canonical_SMILES O1CCN(CC1)c1nc(nc(n1)c1ccc2c(c1)nc(o2)NCc1ccccc1)N1CCOCC1

InChI 1/C25H27N7O3/c1-2-4-18(5-3-1)17-26-25-27-20-16-19(6-7-21(20)35-25)22-28-23(31-8-12-33-13-9-31)30-24(29-22)32-10-14-34-15-11-32/h1-7,16H,8-15,17H2,(H,26,27)/f/h26H

InChI_3D 1S/C25H27N7O3/c1-2-4-18(5-3-1)17-26-25-27-20-16-19(6-7-21(20)35-25)22-28-23(31-8-12-33-13-9-31)30-24(29-22)32-10-14-34-15-11-32/h1-7,16H,8-15,17H2,(H,26,27)

AuxInfo 1/1/N:1,2,3,5,6,4,7,17,18,19,20,21,22,23,24,8,25,10,9,11,12,13,14,15,16,32,26,27,28,29,30,31,34,35,33/E:(2,3)(4,5)(8,9,10,11)(12,13,14,15)(23,24)(28,29)(31,32)(33,34)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s8;s7d11;s9;;;;;;;;s17;s18;s19;s20;s10;s11d16;d13s14;s13d15;d14s15;s14s17s18;s15s19s20;s16s25;s12s16;s21s22;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;/rC:6.2908,3.9756,0;6.7934,3.111,0;5.2908,3.9784,0;0,1.0058,0;6.2908,2.2405,0;4.7882,3.1079,0;.868,1.5138,0;.868,-.4978,0;;5.2857,2.2345,0;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;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;6.5408,4.4086,0;7.2934,3.1118,0;5.0414,4.4118,0;-.4337,1.2545,0;6.5421,1.8082,0;4.2882,3.1093,0;.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;4.5358,.0694,0;

Duplicates CHEMBL5194277

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194277.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194277.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194277.sdf

Formula	C₂₅H₂₇N₇O₃
MW	473.53
InChIKey	WPEPXRQLELCQIB-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.1681
PSA	101.67
MR	138.077
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.61475
PM7_Total_Energy_ev	-5621.69026
PM7_Electronic_Energy_ev	-49483.33041
PM7_Dipole_Debye	2.99866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	485.86
PM7_COSMO_Volue_cubic_ang	545.32
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-4.5275
PM7_Electronigativity_ev	4.5275
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	2.5996520291693086
OPENEYE_Name	~{N}-benzyl-5-(4,6-dimorpholino-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-amine
SMILES	c1ccc(cc1)CNc2nc3cc(ccc3o2)c4nc(nc(n4)N5CCOCC5)N6CCOCC6
Canonical_SMILES	O1CCN(CC1)c1nc(nc(n1)c1ccc2c(c1)nc(o2)NCc1ccccc1)N1CCOCC1
InChI	1/C25H27N7O3/c1-2-4-18(5-3-1)17-26-25-27-20-16-19(6-7-21(20)35-25)22-28-23(31-8-12-33-13-9-31)30-24(29-22)32-10-14-34-15-11-32/h1-7,16H,8-15,17H2,(H,26,27)/f/h26H
InChI_3D	1S/C25H27N7O3/c1-2-4-18(5-3-1)17-26-25-27-20-16-19(6-7-21(20)35-25)22-28-23(31-8-12-33-13-9-31)30-24(29-22)32-10-14-34-15-11-32/h1-7,16H,8-15,17H2,(H,26,27)
AuxInfo	1/1/N:1,2,3,5,6,4,7,17,18,19,20,21,22,23,24,8,25,10,9,11,12,13,14,15,16,32,26,27,28,29,30,31,34,35,33/E:(2,3)(4,5)(8,9,10,11)(12,13,14,15)(23,24)(28,29)(31,32)(33,34)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s8;s7d11;s9;;;;;;;;s17;s18;s19;s20;s10;s11d16;d13s14;s13d15;d14s15;s14s17s18;s15s19s20;s16s25;s12s16;s21s22;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;/rC:6.2908,3.9756,0;6.7934,3.111,0;5.2908,3.9784,0;0,1.0058,0;6.2908,2.2405,0;4.7882,3.1079,0;.868,1.5138,0;.868,-.4978,0;;5.2857,2.2345,0;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;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;6.5408,4.4086,0;7.2934,3.1118,0;5.0414,4.4118,0;-.4337,1.2545,0;6.5421,1.8082,0;4.2882,3.1093,0;.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;4.5358,.0694,0;
Duplicates	CHEMBL5194277
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194277.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194277.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194277.sdf