CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15186 (12287)

Formula C₁₈H₂₂N₈O₂

MW 382.42

InChIKey LGWACEZVCMBSKW-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 1.6136

PSA 117.1

MR 105.983

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.85743

PM7_Total_Energy_ev -4586.71996

PM7_Electronic_Energy_ev -38633.32806

PM7_Dipole_Debye 2.26959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 379.56

PM7_COSMO_Volue_cubic_ang 432.08

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 2.728926229508197

OPENEYE_Name 5-(6,6-dimethyl-4-morpholino-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine

SMILES c1c(cnc(n1)N)c2nc3c(c(n2)N4CCOCC4)nc5n3CCOC5(C)C

Canonical_SMILES Nc1ncc(cn1)c1nc(N2CCOCC2)c2c(n1)n1CCOC(c1n2)(C)C

InChI 1/C18H22N8O2/c1-18(2)16-22-12-14(25-3-6-27-7-4-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)5-8-28-18/h9-10H,3-8H2,1-2H3,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C18H22N8O2/c1-18(2)16-22-12-14(25-3-6-27-7-4-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)5-8-28-18/h9-10H,3-8H2,1-2H3,(H2,19,20,21)

AuxInfo 1/1/N:17,18,11,12,10,14,15,13,1,2,3,4,7,6,5,8,9,16,26,19,20,21,23,22,25,24,27,28/E:(1,2)(3,4)(6,7)(9,10)(20,21)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;d4;s4;s3;;;;;;s10;s11;s12;s8;s16;s16;s1d9;d2s9;s4d8;s5d7;d6s7;s5s8s10;s6s11s12;s9;s14s15;s13s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s26;s26;/rC:-.0631,-2.6561,0;-1.3441,-1.4859,0;-.3669,-1.698,0;1.6566,.5296,0;1.9631,-.4291,0;.6786,.7423,0;.3065,-.9587,0;3.2835,.528,0;-1.7167,-3.1805,0;3.631,-1.1862,0;-.6021,1.9063,0;1.0513,2.4323,0;4.6229,-.9863,0;-.9068,2.8642,0;.7465,3.3902,0;4.2719,.7349,0;3.625,2.361,0;5.763,1.651,0;-.7365,-3.402,0;-2.0205,-2.2224,0;2.4666,1.122,0;1.2916,-1.175,0;;2.9631,-.4326,0;.3754,1.6952,0;-2.3932,-3.9169,0;-.2341,3.611,0;4.9434,-.0258,0;.4256,-2.7621,0;-1.4952,-1.0093,0;3.8138,-1.6516,0;3.2047,-1.4474,0;-.6216,1.4067,0;-1.0976,1.8393,0;1.4944,2.6639,0;1.3559,2.0358,0;5.1174,-1.0602,0;4.6355,-1.4861,0;-1.3493,2.6313,0;-1.2138,3.2589,0;.769,3.8897,0;1.2422,3.4558,0;3.1604,2.1761,0;4.0896,2.5458,0;3.4402,2.8255,0;5.5012,2.077,0;6.0247,1.2249,0;6.189,1.9127,0;-2.2435,-4.3939,0;-2.8812,-3.808,0;

Duplicates DB15186

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15186.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15186.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15186.sdf

Formula	C₁₈H₂₂N₈O₂
MW	382.42
InChIKey	LGWACEZVCMBSKW-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	1.6136
PSA	117.1
MR	105.983
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.85743
PM7_Total_Energy_ev	-4586.71996
PM7_Electronic_Energy_ev	-38633.32806
PM7_Dipole_Debye	2.26959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	379.56
PM7_COSMO_Volue_cubic_ang	432.08
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	2.728926229508197
OPENEYE_Name	5-(6,6-dimethyl-4-morpholino-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine
SMILES	c1c(cnc(n1)N)c2nc3c(c(n2)N4CCOCC4)nc5n3CCOC5(C)C
Canonical_SMILES	Nc1ncc(cn1)c1nc(N2CCOCC2)c2c(n1)n1CCOC(c1n2)(C)C
InChI	1/C18H22N8O2/c1-18(2)16-22-12-14(25-3-6-27-7-4-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)5-8-28-18/h9-10H,3-8H2,1-2H3,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C18H22N8O2/c1-18(2)16-22-12-14(25-3-6-27-7-4-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)5-8-28-18/h9-10H,3-8H2,1-2H3,(H2,19,20,21)
AuxInfo	1/1/N:17,18,11,12,10,14,15,13,1,2,3,4,7,6,5,8,9,16,26,19,20,21,23,22,25,24,27,28/E:(1,2)(3,4)(6,7)(9,10)(20,21)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;d4;s4;s3;;;;;;s10;s11;s12;s8;s16;s16;s1d9;d2s9;s4d8;s5d7;d6s7;s5s8s10;s6s11s12;s9;s14s15;s13s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s26;s26;/rC:-.0631,-2.6561,0;-1.3441,-1.4859,0;-.3669,-1.698,0;1.6566,.5296,0;1.9631,-.4291,0;.6786,.7423,0;.3065,-.9587,0;3.2835,.528,0;-1.7167,-3.1805,0;3.631,-1.1862,0;-.6021,1.9063,0;1.0513,2.4323,0;4.6229,-.9863,0;-.9068,2.8642,0;.7465,3.3902,0;4.2719,.7349,0;3.625,2.361,0;5.763,1.651,0;-.7365,-3.402,0;-2.0205,-2.2224,0;2.4666,1.122,0;1.2916,-1.175,0;;2.9631,-.4326,0;.3754,1.6952,0;-2.3932,-3.9169,0;-.2341,3.611,0;4.9434,-.0258,0;.4256,-2.7621,0;-1.4952,-1.0093,0;3.8138,-1.6516,0;3.2047,-1.4474,0;-.6216,1.4067,0;-1.0976,1.8393,0;1.4944,2.6639,0;1.3559,2.0358,0;5.1174,-1.0602,0;4.6355,-1.4861,0;-1.3493,2.6313,0;-1.2138,3.2589,0;.769,3.8897,0;1.2422,3.4558,0;3.1604,2.1761,0;4.0896,2.5458,0;3.4402,2.8255,0;5.5012,2.077,0;6.0247,1.2249,0;6.189,1.9127,0;-2.2435,-4.3939,0;-2.8812,-3.808,0;
Duplicates	DB15186
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15186.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15186.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15186.sdf