CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189839 (2531970)

Formula C₂₁H₂₇N₇O₃

MW 425.49

InChIKey QMBOURNZVJVAEB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

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 1.37

logP 2.3763

PSA 101.67

MR 123.204

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.1446

PM7_Total_Energy_ev -5131.15006

PM7_Electronic_Energy_ev -44145.3734

PM7_Dipole_Debye 2.73853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.471

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 441.39

PM7_COSMO_Volue_cubic_ang 494.2

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 8.471

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 2.597186240334643

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

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

Canonical_SMILES CC(Nc1oc2c(n1)cc(cc2)c1nc(nc(n1)N1CCOCC1)N1CCOCC1)C

InChI 1/C21H27N7O3/c1-14(2)22-21-23-16-13-15(3-4-17(16)31-21)18-24-19(27-5-9-29-10-6-27)26-20(25-18)28-7-11-30-12-8-28/h3-4,13-14H,5-12H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H27N7O3/c1-14(2)22-21-23-16-13-15(3-4-17(16)31-21)18-24-19(27-5-9-29-10-6-27)26-20(25-18)28-7-11-30-12-8-28/h3-4,13-14H,5-12H2,1-2H3,(H,22,23)

AuxInfo 1/1/N:19,20,1,2,11,12,13,14,15,16,17,18,3,21,4,5,6,7,8,9,10,28,22,23,24,25,26,27,30,31,29/E:(1,2)(5,6,7,8)(9,10,11,12)(19,20)(24,25)(27,28)(29,30)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;;;s11;s12;s13;s14;;;s19s20;s5d10;d7s8;s7d9;d8s9;s8s11s12;s9s13s14;s10s21;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;s21;s28;/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;5.6518,.8685,0;3.9197,1.8684,0;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;-.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;5.9018,1.3015,0;5.4018,.4354,0;6.0848,.6185,0;4.1697,2.3014,0;3.6697,1.4353,0;3.4867,2.1183,0;5.0357,1.8014,0;4.5358,.0694,0;

Duplicates CHEMBL5189839

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189839.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189839.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189839.sdf

Formula	C₂₁H₂₇N₇O₃
MW	425.49
InChIKey	QMBOURNZVJVAEB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
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	1.37
logP	2.3763
PSA	101.67
MR	123.204
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.1446
PM7_Total_Energy_ev	-5131.15006
PM7_Electronic_Energy_ev	-44145.3734
PM7_Dipole_Debye	2.73853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.471
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	441.39
PM7_COSMO_Volue_cubic_ang	494.2
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	8.471
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	2.597186240334643
OPENEYE_Name	5-(4,6-dimorpholino-1,3,5-triazin-2-yl)-~{N}-isopropyl-1,3-benzoxazol-2-amine
SMILES	c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCOCC5)nc(o2)NC(C)C
Canonical_SMILES	CC(Nc1oc2c(n1)cc(cc2)c1nc(nc(n1)N1CCOCC1)N1CCOCC1)C
InChI	1/C21H27N7O3/c1-14(2)22-21-23-16-13-15(3-4-17(16)31-21)18-24-19(27-5-9-29-10-6-27)26-20(25-18)28-7-11-30-12-8-28/h3-4,13-14H,5-12H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H27N7O3/c1-14(2)22-21-23-16-13-15(3-4-17(16)31-21)18-24-19(27-5-9-29-10-6-27)26-20(25-18)28-7-11-30-12-8-28/h3-4,13-14H,5-12H2,1-2H3,(H,22,23)
AuxInfo	1/1/N:19,20,1,2,11,12,13,14,15,16,17,18,3,21,4,5,6,7,8,9,10,28,22,23,24,25,26,27,30,31,29/E:(1,2)(5,6,7,8)(9,10,11,12)(19,20)(24,25)(27,28)(29,30)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;;;s11;s12;s13;s14;;;s19s20;s5d10;d7s8;s7d9;d8s9;s8s11s12;s9s13s14;s10s21;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;s21;s28;/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;5.6518,.8685,0;3.9197,1.8684,0;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;-.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;5.9018,1.3015,0;5.4018,.4354,0;6.0848,.6185,0;4.1697,2.3014,0;3.6697,1.4353,0;3.4867,2.1183,0;5.0357,1.8014,0;4.5358,.0694,0;
Duplicates	CHEMBL5189839
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189839.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189839.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189839.sdf