CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193414 (106756)

Formula C₂₁H₂₇N₇O

MW 393.49

InChIKey GCURSAGINSDQNR-QEEWTRONNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.8887

PSA 90.99

MR 118.181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.41018

PM7_Total_Energy_ev -4540.96057

PM7_Electronic_Energy_ev -39621.93534

PM7_Dipole_Debye 6.09481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.859

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 408.46

PM7_COSMO_Volue_cubic_ang 472.5

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 7.859

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -4.177

PM7_Electronigativity_ev 4.177

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 2.3692733568712656

OPENEYE_Name ~{N}2-cyclohexyl-~{N}6-(4-morpholinophenyl)-7~{H}-purine-2,6-diamine

SMILES c1cc(ccc1N2CCOCC2)Nc3c4c(nc[nH]4)nc(n3)NC5CCCCC5

Canonical_SMILES C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)c2c(n1)nc[nH]2

InChI 1/C21H27N7O/c1-2-4-15(5-3-1)25-21-26-19-18(22-14-23-19)20(27-21)24-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)/f/h22,24-25H

InChI_3D 1S/C21H27N7O/c1-2-4-15(5-3-1)25-21-26-19-18(22-14-23-19)20(27-21)24-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)

AuxInfo 1/1/N:12,13,14,15,16,3,4,1,2,17,18,19,20,5,21,8,7,6,9,10,11,25,22,27,28,23,24,26,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;s12;s13;s14;;;s17;s18;s15s16;d5s9;s9d11;d10s11;s5s6;s7s17s18;s8s10;s11s21;s19s20;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s27;s28;/rC:-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6071,2.5052,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-3.024,-5.3042,0;-3.3682,-4.3653,0;-2.0398,-5.4813,0;-2.7217,-3.5957,0;-1.3932,-4.7116,0;-3.4702,4.0052,0;-4.3377,2.5027,0;-4.3407,4.5078,0;-5.2082,3.0053,0;-1.7309,-3.7649,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-3.4731,3.0052,0;0,1,0;-1.7333,-2.0149,0;-5.2142,4.0104,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;-3.0248,-5.8042,0;-3.5164,-5.3913,0;-3.8009,-4.6159,0;-3.6898,-3.9824,0;-1.6071,-5.732,0;-2.212,-5.9507,0;-3.155,-3.3463,0;-2.5522,-3.1252,0;-.9591,-4.4636,0;-1.0728,-5.0955,0;-2.978,3.9175,0;-3.2987,4.4749,0;-4.6587,2.1193,0;-4.0156,2.1203,0;-4.0186,4.8902,0;-4.6606,4.8921,0;-5.701,3.0902,0;-5.3783,2.5351,0;-1.2382,-3.6793,0;1.9803,.2786,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates ChEBI193414

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193414.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193414.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193414.sdf

Formula	C₂₁H₂₇N₇O
MW	393.49
InChIKey	GCURSAGINSDQNR-QEEWTRONNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.8887
PSA	90.99
MR	118.181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.41018
PM7_Total_Energy_ev	-4540.96057
PM7_Electronic_Energy_ev	-39621.93534
PM7_Dipole_Debye	6.09481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.859
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	408.46
PM7_COSMO_Volue_cubic_ang	472.5
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	7.859
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-4.177
PM7_Electronigativity_ev	4.177
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	2.3692733568712656
OPENEYE_Name	~{N}2-cyclohexyl-~{N}6-(4-morpholinophenyl)-7~{H}-purine-2,6-diamine
SMILES	c1cc(ccc1N2CCOCC2)Nc3c4c(nc[nH]4)nc(n3)NC5CCCCC5
Canonical_SMILES	C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)c2c(n1)nc[nH]2
InChI	1/C21H27N7O/c1-2-4-15(5-3-1)25-21-26-19-18(22-14-23-19)20(27-21)24-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)/f/h22,24-25H
InChI_3D	1S/C21H27N7O/c1-2-4-15(5-3-1)25-21-26-19-18(22-14-23-19)20(27-21)24-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
AuxInfo	1/1/N:12,13,14,15,16,3,4,1,2,17,18,19,20,5,21,8,7,6,9,10,11,25,22,27,28,23,24,26,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;s12;s13;s14;;;s17;s18;s15s16;d5s9;s9d11;d10s11;s5s6;s7s17s18;s8s10;s11s21;s19s20;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s27;s28;/rC:-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6071,2.5052,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;-3.024,-5.3042,0;-3.3682,-4.3653,0;-2.0398,-5.4813,0;-2.7217,-3.5957,0;-1.3932,-4.7116,0;-3.4702,4.0052,0;-4.3377,2.5027,0;-4.3407,4.5078,0;-5.2082,3.0053,0;-1.7309,-3.7649,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-3.4731,3.0052,0;0,1,0;-1.7333,-2.0149,0;-5.2142,4.0104,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;-3.0248,-5.8042,0;-3.5164,-5.3913,0;-3.8009,-4.6159,0;-3.6898,-3.9824,0;-1.6071,-5.732,0;-2.212,-5.9507,0;-3.155,-3.3463,0;-2.5522,-3.1252,0;-.9591,-4.4636,0;-1.0728,-5.0955,0;-2.978,3.9175,0;-3.2987,4.4749,0;-4.6587,2.1193,0;-4.0156,2.1203,0;-4.0186,4.8902,0;-4.6606,4.8921,0;-5.701,3.0902,0;-5.3783,2.5351,0;-1.2382,-3.6793,0;1.9803,.2786,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	ChEBI193414
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193414.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193414.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193414.sdf