CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185689 (2527482)

Formula C₂₃H₂₉N₇O₃

MW 451.53

InChIKey XZYSHDIGSARJBF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 1

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 1.99

logP 2.9105

PSA 101.67

MR 130.704

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.52156

PM7_Total_Energy_ev -5403.77727

PM7_Electronic_Energy_ev -47910.5149

PM7_Dipole_Debye 2.68785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 463.59

PM7_COSMO_Volue_cubic_ang 519.8

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 2.59694168356998

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

SMILES c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCOCC5)nc(o2)NC6CCCC6

Canonical_SMILES O1CCN(CC1)c1nc(nc(n1)c1ccc2c(c1)nc(o2)NC1CCCC1)N1CCOCC1

InChI 1/C23H29N7O3/c1-2-4-17(3-1)24-23-25-18-15-16(5-6-19(18)33-23)20-26-21(29-7-11-31-12-8-29)28-22(27-20)30-9-13-32-14-10-30/h5-6,15,17H,1-4,7-14H2,(H,24,25)/f/h24H

InChI_3D 1S/C23H29N7O3/c1-2-4-17(3-1)24-23-25-18-15-16(5-6-19(18)33-23)20-26-21(29-7-11-31-12-8-29)28-22(27-20)30-9-13-32-14-10-30/h5-6,15,17H,1-4,7-14H2,(H,24,25)

AuxInfo 1/1/N:11,12,13,14,1,2,15,16,17,18,19,20,21,22,3,4,23,5,6,7,8,9,10,30,24,25,26,27,28,29,32,33,31/E:(1,2)(3,4)(7,8,9,10)(11,12,13,14)(21,22)(26,27)(29,30)(31,32)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;s11;s11;s12;;;;;s15;s16;s17;s18;s13s14;s5d10;d7s8;s7d9;d8s9;s8s15s16;s9s17s18;s10s23;s6s10;s19s20;s21s22;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s30;/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;4.3515,3.4186,0;5.3309,3.6286,0;4.2463,2.4228,0;5.833,2.7586,0;-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;5.1607,2.018,0;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;4.2988,3.9159,0;3.8515,3.4186,0;5.7876,3.8322,0;5.1759,4.1039,0;3.7572,2.5266,0;4.0924,1.9471,0;6.1665,2.3861,0;6.2379,3.0519,0;-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;5.5646,1.7233,0;4.5358,.0694,0;

Duplicates CHEMBL5185689

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185689.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185689.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185689.sdf

Formula	C₂₃H₂₉N₇O₃
MW	451.53
InChIKey	XZYSHDIGSARJBF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	1
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	1.99
logP	2.9105
PSA	101.67
MR	130.704
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.52156
PM7_Total_Energy_ev	-5403.77727
PM7_Electronic_Energy_ev	-47910.5149
PM7_Dipole_Debye	2.68785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	463.59
PM7_COSMO_Volue_cubic_ang	519.8
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	2.59694168356998
OPENEYE_Name	~{N}-cyclopentyl-5-(4,6-dimorpholino-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-amine
SMILES	c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCOCC5)nc(o2)NC6CCCC6
Canonical_SMILES	O1CCN(CC1)c1nc(nc(n1)c1ccc2c(c1)nc(o2)NC1CCCC1)N1CCOCC1
InChI	1/C23H29N7O3/c1-2-4-17(3-1)24-23-25-18-15-16(5-6-19(18)33-23)20-26-21(29-7-11-31-12-8-29)28-22(27-20)30-9-13-32-14-10-30/h5-6,15,17H,1-4,7-14H2,(H,24,25)/f/h24H
InChI_3D	1S/C23H29N7O3/c1-2-4-17(3-1)24-23-25-18-15-16(5-6-19(18)33-23)20-26-21(29-7-11-31-12-8-29)28-22(27-20)30-9-13-32-14-10-30/h5-6,15,17H,1-4,7-14H2,(H,24,25)
AuxInfo	1/1/N:11,12,13,14,1,2,15,16,17,18,19,20,21,22,3,4,23,5,6,7,8,9,10,30,24,25,26,27,28,29,32,33,31/E:(1,2)(3,4)(7,8,9,10)(11,12,13,14)(21,22)(26,27)(29,30)(31,32)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;s11;s11;s12;;;;;s15;s16;s17;s18;s13s14;s5d10;d7s8;s7d9;d8s9;s8s15s16;s9s17s18;s10s23;s6s10;s19s20;s21s22;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s30;/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;4.3515,3.4186,0;5.3309,3.6286,0;4.2463,2.4228,0;5.833,2.7586,0;-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;5.1607,2.018,0;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;4.2988,3.9159,0;3.8515,3.4186,0;5.7876,3.8322,0;5.1759,4.1039,0;3.7572,2.5266,0;4.0924,1.9471,0;6.1665,2.3861,0;6.2379,3.0519,0;-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;5.5646,1.7233,0;4.5358,.0694,0;
Duplicates	CHEMBL5185689
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185689.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185689.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185689.sdf