CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07174 (6562)

Formula C₂₀H₂₇N₅O₃

MW 385.47

InChIKey WPAPODFGOZXFLG-DDPQBQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 3.6383

PSA 116.59

MR 112.928

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.00426

PM7_Total_Energy_ev -4638.57222

PM7_Electronic_Energy_ev -40253.18221

PM7_Dipole_Debye 1.77065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 402.18

PM7_COSMO_Volue_cubic_ang 473.25

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -4.398

PM7_Electronigativity_ev 4.398

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 2.310920430107527

OPENEYE_Name 6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one

SMILES c1cc2c(cc1c3c(nc(nc3N)N)CC)N(C(=O)C(O2)(C)C)CCCOC

Canonical_SMILES COCCCN1c2cc(ccc2OC(C1=O)(C)C)c1c(N)nc(nc1CC)N

InChI 1/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)/f/h21-22H2

InChI_3D 1S/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)

AuxInfo 1/1/N:15,13,14,16,17,18,1,2,19,20,3,4,8,6,7,5,9,11,10,12,24,25,21,22,23,26,28,27/E:(2,3)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s4;s3;s2d6;d5;s5;;;s11;s12;s12;;;s8s15;;s18;s18;s8d10;d9s10;s6s11s19;s9;s10;d11;s7s12;s16s20;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s24;s25;s25;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;;-1.5143,-.8772,0;1.7371,0,0;1.7358,1.0056,0;-1.5142,-1.8823,0;-2.3817,-.3797,0;-3.249,-1.8825,0;3.4748,.0023,0;3.4735,1.0079,0;4.0721,2.6524,0;5.1971,.7051,0;.2208,-2.8772,0;2.6034,-5.4989,0;-.6467,-2.3797,0;2.6036,-2.4989,0;2.6037,-1.4989,0;2.6036,-3.4989,0;-2.3815,-2.3899,0;-3.2491,-.8774,0;2.6038,-.4989,0;-2.3818,.6203,0;-4.1164,-2.38,0;4.3408,-.4978,0;2.6012,1.5123,0;2.6035,-4.4989,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;3.6022,2.8234,0;4.5419,2.4813,0;4.2431,3.1222,0;5.2836,1.1976,0;5.1106,.2127,0;5.6896,.6186,0;-.0279,-3.3109,0;.4695,-2.4434,0;.6546,-3.1259,0;3.1034,-5.4989,0;2.1034,-5.4989,0;2.6034,-5.9989,0;-.8954,-2.8135,0;-.398,-1.946,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.1036,-3.4989,0;2.1036,-3.4989,0;-2.8148,.8703,0;-1.9488,.8703,0;-4.1178,-2.88,0;-4.5487,-2.1288,0;

Duplicates DB07174

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07174.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07174.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07174.sdf

Formula	C₂₀H₂₇N₅O₃
MW	385.47
InChIKey	WPAPODFGOZXFLG-DDPQBQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	3.6383
PSA	116.59
MR	112.928
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.00426
PM7_Total_Energy_ev	-4638.57222
PM7_Electronic_Energy_ev	-40253.18221
PM7_Dipole_Debye	1.77065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	402.18
PM7_COSMO_Volue_cubic_ang	473.25
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-4.398
PM7_Electronigativity_ev	4.398
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	2.310920430107527
OPENEYE_Name	6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one
SMILES	c1cc2c(cc1c3c(nc(nc3N)N)CC)N(C(=O)C(O2)(C)C)CCCOC
Canonical_SMILES	COCCCN1c2cc(ccc2OC(C1=O)(C)C)c1c(N)nc(nc1CC)N
InChI	1/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)/f/h21-22H2
InChI_3D	1S/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)
AuxInfo	1/1/N:15,13,14,16,17,18,1,2,19,20,3,4,8,6,7,5,9,11,10,12,24,25,21,22,23,26,28,27/E:(2,3)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s4;s3;s2d6;d5;s5;;;s11;s12;s12;;;s8s15;;s18;s18;s8d10;d9s10;s6s11s19;s9;s10;d11;s7s12;s16s20;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s24;s25;s25;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;;-1.5143,-.8772,0;1.7371,0,0;1.7358,1.0056,0;-1.5142,-1.8823,0;-2.3817,-.3797,0;-3.249,-1.8825,0;3.4748,.0023,0;3.4735,1.0079,0;4.0721,2.6524,0;5.1971,.7051,0;.2208,-2.8772,0;2.6034,-5.4989,0;-.6467,-2.3797,0;2.6036,-2.4989,0;2.6037,-1.4989,0;2.6036,-3.4989,0;-2.3815,-2.3899,0;-3.2491,-.8774,0;2.6038,-.4989,0;-2.3818,.6203,0;-4.1164,-2.38,0;4.3408,-.4978,0;2.6012,1.5123,0;2.6035,-4.4989,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;3.6022,2.8234,0;4.5419,2.4813,0;4.2431,3.1222,0;5.2836,1.1976,0;5.1106,.2127,0;5.6896,.6186,0;-.0279,-3.3109,0;.4695,-2.4434,0;.6546,-3.1259,0;3.1034,-5.4989,0;2.1034,-5.4989,0;2.6034,-5.9989,0;-.8954,-2.8135,0;-.398,-1.946,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.1036,-3.4989,0;2.1036,-3.4989,0;-2.8148,.8703,0;-1.9488,.8703,0;-4.1178,-2.88,0;-4.5487,-2.1288,0;
Duplicates	DB07174
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07174.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07174.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07174.sdf