CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15346 (12407)

Formula C₂₂H₂₂N₂O₄

MW 378.43

InChIKey IRBAWVGZNJIROV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 2.0221

PSA 62.58

MR 104.065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.37142

PM7_Total_Energy_ev -4550.01763

PM7_Electronic_Energy_ev -34999.68956

PM7_Dipole_Debye 6.48594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -1.137

PM7_COSMO_Area_square_ang 409.79

PM7_COSMO_Volue_cubic_ang 443.25

PM7_Electron_Affinity_ev 1.137

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -5.2385

PM7_Electronigativity_ev 5.2385

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 3.3453470986224554

OPENEYE_Name 9-(2-cyclopropylethynyl)-2-[[(2~{S})-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

SMILES C(#CC1CC1)c2ccc-3c(c2)CCn4c3cc(nc4=O)OCC5COCCO5

Canonical_SMILES O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1c2ccc(c1)C#CC1CC1

InChI 1/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2

InChI_3D 1S/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2/t18-/m0/s1

AuxInfo 1/0/N:14,15,2,1,3,4,13,16,17,18,5,9,19,22,20,6,8,21,7,10,11,12,23,24,25,26,27,28/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s1s3d5;s4;s5d7;;s7d9;s9;;s8;;s14;s13;;s17;;s2s14s15;s19;s21;d11s12;s10s12s16;d12;s17s19;s18s21;s11s22;s3;s4;s5;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;/rC:1,-.0037,0;2,-.0074,0;-.5086,-.8754,0;-1.5202,-.8698,0;-.5031,.8809,0;;-2.0212,.0035,0;-1.5126,.8788,0;-3.5356,-.8539,0;-3.0336,.0142,0;-4.5433,-.8462,0;-4.5316,.8935,0;-2.0126,1.7601,0;3.171,-.9983,0;3.9397,-.3586,0;-3.0211,1.761,0;-4.04,-6.0735,0;-4.8083,-5.4254,0;-2.9214,-4.7476,0;3,-.0111,0;-3.6896,-4.0995,0;-4.5546,-2.5782,0;-5.0414,.0275,0;-3.5316,.888,0;-5.0255,1.763,0;-3.1004,-5.7314,0;-4.6368,-4.4352,0;-5.049,-1.7089,0;-.2604,-1.3094,0;-1.772,-1.3018,0;-.2525,1.3136,0;-3.2874,-1.288,0;-2.0979,2.2528,0;-1.5419,1.9286,0;3.4194,-1.4322,0;2.7006,-1.1677,0;4.1917,.0732,0;4.3213,-.6817,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-3.7904,-6.5067,0;-4.4236,-6.3942,0;-5.0586,-5.8582,0;-5.2783,-5.2549,0;-2.6698,-4.3155,0;-2.4523,-4.9207,0;3.089,.4809,0;-3.3051,-3.7798,0;-4.9893,-2.8254,0;-4.12,-2.3311,0;

Duplicates DB15346

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15346.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15346.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15346.sdf

Formula	C₂₂H₂₂N₂O₄
MW	378.43
InChIKey	IRBAWVGZNJIROV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	2.0221
PSA	62.58
MR	104.065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.37142
PM7_Total_Energy_ev	-4550.01763
PM7_Electronic_Energy_ev	-34999.68956
PM7_Dipole_Debye	6.48594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-1.137
PM7_COSMO_Area_square_ang	409.79
PM7_COSMO_Volue_cubic_ang	443.25
PM7_Electron_Affinity_ev	1.137
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-5.2385
PM7_Electronigativity_ev	5.2385
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	3.3453470986224554
OPENEYE_Name	9-(2-cyclopropylethynyl)-2-[[(2~{S})-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILES	C(#CC1CC1)c2ccc-3c(c2)CCn4c3cc(nc4=O)OCC5COCCO5
Canonical_SMILES	O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1c2ccc(c1)C#CC1CC1
InChI	1/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2
InChI_3D	1S/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2/t18-/m0/s1
AuxInfo	1/0/N:14,15,2,1,3,4,13,16,17,18,5,9,19,22,20,6,8,21,7,10,11,12,23,24,25,26,27,28/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s1s3d5;s4;s5d7;;s7d9;s9;;s8;;s14;s13;;s17;;s2s14s15;s19;s21;d11s12;s10s12s16;d12;s17s19;s18s21;s11s22;s3;s4;s5;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;/rC:1,-.0037,0;2,-.0074,0;-.5086,-.8754,0;-1.5202,-.8698,0;-.5031,.8809,0;;-2.0212,.0035,0;-1.5126,.8788,0;-3.5356,-.8539,0;-3.0336,.0142,0;-4.5433,-.8462,0;-4.5316,.8935,0;-2.0126,1.7601,0;3.171,-.9983,0;3.9397,-.3586,0;-3.0211,1.761,0;-4.04,-6.0735,0;-4.8083,-5.4254,0;-2.9214,-4.7476,0;3,-.0111,0;-3.6896,-4.0995,0;-4.5546,-2.5782,0;-5.0414,.0275,0;-3.5316,.888,0;-5.0255,1.763,0;-3.1004,-5.7314,0;-4.6368,-4.4352,0;-5.049,-1.7089,0;-.2604,-1.3094,0;-1.772,-1.3018,0;-.2525,1.3136,0;-3.2874,-1.288,0;-2.0979,2.2528,0;-1.5419,1.9286,0;3.4194,-1.4322,0;2.7006,-1.1677,0;4.1917,.0732,0;4.3213,-.6817,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-3.7904,-6.5067,0;-4.4236,-6.3942,0;-5.0586,-5.8582,0;-5.2783,-5.2549,0;-2.6698,-4.3155,0;-2.4523,-4.9207,0;3.089,.4809,0;-3.3051,-3.7798,0;-4.9893,-2.8254,0;-4.12,-2.3311,0;
Duplicates	DB15346
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15346.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15346.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15346.sdf