CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190463 (2532689)

Formula C₂₅H₃₁N₇O₄

MW 493.56

InChIKey CTKSKNBGONZSNR-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.96

logP 3.0748

PSA 118.74

MR 140.518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.80158

PM7_Total_Energy_ev -5972.06819

PM7_Electronic_Energy_ev -53974.2041

PM7_Dipole_Debye 4.23533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 500.41

PM7_COSMO_Volue_cubic_ang 564.49

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -4.853

PM7_Electronigativity_ev 4.853

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 2.849214735059279

OPENEYE_Name ~{N}-[5-(4,6-dimorpholino-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]cyclohexanecarboxamide

SMILES c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCOCC5)nc(o2)NC(=O)C6CCCCC6

Canonical_SMILES O=C(C1CCCCC1)Nc1oc2c(n1)cc(cc2)c1nc(nc(n1)N1CCOCC1)N1CCOCC1

InChI 1/C25H31N7O4/c33-22(17-4-2-1-3-5-17)29-25-26-19-16-18(6-7-20(19)36-25)21-27-23(31-8-12-34-13-9-31)30-24(28-21)32-10-14-35-15-11-32/h6-7,16-17H,1-5,8-15H2,(H,26,29,33)/f/h29H

InChI_3D 1S/C25H31N7O4/c33-22(17-4-2-1-3-5-17)29-25-26-19-16-18(6-7-20(19)36-25)21-27-23(31-8-12-34-13-9-31)30-24(28-21)32-10-14-35-15-11-32/h6-7,16-17H,1-5,8-15H2,(H,26,29,33)

AuxInfo 1/1/N:12,13,14,15,16,1,2,17,18,19,20,21,22,23,24,3,25,4,5,6,7,11,8,9,10,26,27,28,32,29,30,31,33,35,36,34/E:(2,3)(4,5)(8,9,10,11)(12,13,14,15)(23,24)(27,28)(31,32)(34,35)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;s12;s12;s13;s14;;;;;s17;s18;s19;s20;s11s15s16;s5d10;d7s8;s7d9;d8s9;s8s17s18;s9s19s20;s10s11;d11;s6s10;s21s22;s23s24;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s32;/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;4.7857,1.3684,0;8.0732,2.6639,0;7.1338,3.0067,0;8.2517,1.6799,0;6.365,2.3591,0;7.483,1.0322,0;-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;6.5357,1.3685,0;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;4.2857,2.2344,0;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;8.5732,2.6654,0;8.1595,3.1564,0;7.3837,3.4398,0;6.7504,3.3277,0;8.503,1.2477,0;8.7209,1.8528,0;6.115,2.7921,0;5.8949,2.1889,0;7.2356,.5977,0;7.8673,.7124,0;-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;6.4509,.8758,0;4.5358,.0694,0;

Duplicates CHEMBL5190463

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190463.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190463.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190463.sdf

Formula	C₂₅H₃₁N₇O₄
MW	493.56
InChIKey	CTKSKNBGONZSNR-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.96
logP	3.0748
PSA	118.74
MR	140.518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.80158
PM7_Total_Energy_ev	-5972.06819
PM7_Electronic_Energy_ev	-53974.2041
PM7_Dipole_Debye	4.23533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	500.41
PM7_COSMO_Volue_cubic_ang	564.49
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-4.853
PM7_Electronigativity_ev	4.853
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	2.849214735059279
OPENEYE_Name	~{N}-[5-(4,6-dimorpholino-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-yl]cyclohexanecarboxamide
SMILES	c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCOCC5)nc(o2)NC(=O)C6CCCCC6
Canonical_SMILES	O=C(C1CCCCC1)Nc1oc2c(n1)cc(cc2)c1nc(nc(n1)N1CCOCC1)N1CCOCC1
InChI	1/C25H31N7O4/c33-22(17-4-2-1-3-5-17)29-25-26-19-16-18(6-7-20(19)36-25)21-27-23(31-8-12-34-13-9-31)30-24(28-21)32-10-14-35-15-11-32/h6-7,16-17H,1-5,8-15H2,(H,26,29,33)/f/h29H
InChI_3D	1S/C25H31N7O4/c33-22(17-4-2-1-3-5-17)29-25-26-19-16-18(6-7-20(19)36-25)21-27-23(31-8-12-34-13-9-31)30-24(28-21)32-10-14-35-15-11-32/h6-7,16-17H,1-5,8-15H2,(H,26,29,33)
AuxInfo	1/1/N:12,13,14,15,16,1,2,17,18,19,20,21,22,23,24,3,25,4,5,6,7,11,8,9,10,26,27,28,32,29,30,31,33,35,36,34/E:(2,3)(4,5)(8,9,10,11)(12,13,14,15)(23,24)(27,28)(31,32)(34,35)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;s12;s12;s13;s14;;;;;s17;s18;s19;s20;s11s15s16;s5d10;d7s8;s7d9;d8s9;s8s17s18;s9s19s20;s10s11;d11;s6s10;s21s22;s23s24;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s32;/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;4.7857,1.3684,0;8.0732,2.6639,0;7.1338,3.0067,0;8.2517,1.6799,0;6.365,2.3591,0;7.483,1.0322,0;-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;6.5357,1.3685,0;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;4.2857,2.2344,0;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;8.5732,2.6654,0;8.1595,3.1564,0;7.3837,3.4398,0;6.7504,3.3277,0;8.503,1.2477,0;8.7209,1.8528,0;6.115,2.7921,0;5.8949,2.1889,0;7.2356,.5977,0;7.8673,.7124,0;-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;6.4509,.8758,0;4.5358,.0694,0;
Duplicates	CHEMBL5190463
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190463.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190463.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190463.sdf