CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12657 (10433)

Formula C₁₉H₂₃N₅O₂

MW 353.42

InChIKey BPLVDYJDAVYLRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 2.1902

PSA 64.78

MR 102.576

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.69894

PM7_Total_Energy_ev -4163.32621

PM7_Electronic_Energy_ev -33442.2348

PM7_Dipole_Debye 4.28436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev -0.382

PM7_COSMO_Area_square_ang 375.34

PM7_COSMO_Volue_cubic_ang 422.93

PM7_Electron_Affinity_ev 0.382

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 8.111

PM7_Global_Hardness_ev 4.0555

PM7_Global_Softness_ev 0.24657872025644187

PM7_Chemical_Potential_ev -4.4375

PM7_Electronigativity_ev 4.4375

PM7_Back_Donation_Energy_ev -1.013875

PM7_Electrophilicity_ev 2.4277408765873507

OPENEYE_Name 4-[3-[6-(2-methoxyethyl)-3-pyridyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]morpholine

SMILES c1cc(ncc1c2c(nc3n2nccc3N4CCOCC4)C)CCOC

Canonical_SMILES COCCc1ccc(cn1)c1c(C)nc2n1nccc2N1CCOCC1

InChI 1/C19H23N5O2/c1-14-18(15-3-4-16(20-13-15)6-10-25-2)24-19(22-14)17(5-7-21-24)23-8-11-26-12-9-23/h3-5,7,13H,6,8-12H2,1-2H3

InChI_3D 1S/C19H23N5O2/c1-14-18(15-3-4-16(20-13-15)6-10-25-2)24-19(22-14)17(5-7-21-24)23-8-11-26-12-9-23/h3-5,7,13H,6,8-12H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,9,18,10,12,13,19,14,15,3,7,4,6,11,5,8,20,22,21,24,23,26,25/E:(8,9)(11,12)/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s4;s2;d5;;;s9;s8d9;;;s12;s13;s7;;s6;s18;s3d6;s7d8;d10;s5s8s22;s11s12s13;s14s15;s17s19;s1;s2;s3;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:3.9806,-2.4789,0;4.2938,-3.4286,0;2.3312,-3.0174,0;3.0028,-2.2695,0;2.6938,-1.3184,0;3.6222,-4.1766,0;3.2858,-.5036,0;1.736,0,0;;0,-1.0058,0;.868,.5079,0;.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;4.2858,-.5035,0;4.8748,-7.9754,0;3.9353,-5.1263,0;4.2485,-6.076,0;2.6375,-3.9748,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;.868,1.5079,0;.868,3.5183,0;4.5617,-7.0257,0;4.3147,-2.1068,0;4.7831,-3.5312,0;1.8423,-2.9127,0;-.4337,.2487,0;-.4327,-1.2564,0;-.1696,1.5352,0;-.492,2.0917,0;2.228,2.0917,0;1.9056,1.5352,0;-.4917,2.9228,0;-.1724,3.4798,0;1.9084,3.4798,0;2.2277,2.9228,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;4.4,-8.1319,0;5.3497,-7.8188,0;5.0314,-8.4502,0;4.4102,-4.9697,0;3.4605,-5.2828,0;4.7233,-5.9194,0;3.7736,-6.2325,0;

Duplicates DB12657

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12657.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12657.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12657.sdf

Formula	C₁₉H₂₃N₅O₂
MW	353.42
InChIKey	BPLVDYJDAVYLRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	2.1902
PSA	64.78
MR	102.576
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.69894
PM7_Total_Energy_ev	-4163.32621
PM7_Electronic_Energy_ev	-33442.2348
PM7_Dipole_Debye	4.28436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	-0.382
PM7_COSMO_Area_square_ang	375.34
PM7_COSMO_Volue_cubic_ang	422.93
PM7_Electron_Affinity_ev	0.382
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	8.111
PM7_Global_Hardness_ev	4.0555
PM7_Global_Softness_ev	0.24657872025644187
PM7_Chemical_Potential_ev	-4.4375
PM7_Electronigativity_ev	4.4375
PM7_Back_Donation_Energy_ev	-1.013875
PM7_Electrophilicity_ev	2.4277408765873507
OPENEYE_Name	4-[3-[6-(2-methoxyethyl)-3-pyridyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]morpholine
SMILES	c1cc(ncc1c2c(nc3n2nccc3N4CCOCC4)C)CCOC
Canonical_SMILES	COCCc1ccc(cn1)c1c(C)nc2n1nccc2N1CCOCC1
InChI	1/C19H23N5O2/c1-14-18(15-3-4-16(20-13-15)6-10-25-2)24-19(22-14)17(5-7-21-24)23-8-11-26-12-9-23/h3-5,7,13H,6,8-12H2,1-2H3
InChI_3D	1S/C19H23N5O2/c1-14-18(15-3-4-16(20-13-15)6-10-25-2)24-19(22-14)17(5-7-21-24)23-8-11-26-12-9-23/h3-5,7,13H,6,8-12H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,9,18,10,12,13,19,14,15,3,7,4,6,11,5,8,20,22,21,24,23,26,25/E:(8,9)(11,12)/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s4;s2;d5;;;s9;s8d9;;;s12;s13;s7;;s6;s18;s3d6;s7d8;d10;s5s8s22;s11s12s13;s14s15;s17s19;s1;s2;s3;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:3.9806,-2.4789,0;4.2938,-3.4286,0;2.3312,-3.0174,0;3.0028,-2.2695,0;2.6938,-1.3184,0;3.6222,-4.1766,0;3.2858,-.5036,0;1.736,0,0;;0,-1.0058,0;.868,.5079,0;.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;4.2858,-.5035,0;4.8748,-7.9754,0;3.9353,-5.1263,0;4.2485,-6.076,0;2.6375,-3.9748,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;.868,1.5079,0;.868,3.5183,0;4.5617,-7.0257,0;4.3147,-2.1068,0;4.7831,-3.5312,0;1.8423,-2.9127,0;-.4337,.2487,0;-.4327,-1.2564,0;-.1696,1.5352,0;-.492,2.0917,0;2.228,2.0917,0;1.9056,1.5352,0;-.4917,2.9228,0;-.1724,3.4798,0;1.9084,3.4798,0;2.2277,2.9228,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;4.4,-8.1319,0;5.3497,-7.8188,0;5.0314,-8.4502,0;4.4102,-4.9697,0;3.4605,-5.2828,0;4.7233,-5.9194,0;3.7736,-6.2325,0;
Duplicates	DB12657
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12657.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12657.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12657.sdf