CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108107 (8673)

Formula C₁₉H₂₁N₃O₄

MW 355.39

InChIKey JWXOVELLYZABPR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.17698

PSA 97.37

MR 95.1038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.36036

PM7_Total_Energy_ev -4355.59835

PM7_Electronic_Energy_ev -35743.19585

PM7_Dipole_Debye 5.75828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -0.961

PM7_COSMO_Area_square_ang 360.12

PM7_COSMO_Volue_cubic_ang 427.91

PM7_Electron_Affinity_ev 0.961

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -5.1275

PM7_Electronigativity_ev 5.1275

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 3.1550769530781233

OPENEYE_Name (3~{S},4~{R})-4-(1-ethyl-6-oxo-pyridazin-3-yl)oxy-3-hydroxy-2,2,3-trimethyl-chromane-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)Oc3ccc(=O)n(n3)CC

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](Oc1ccc(=O)n(n1)CC)[C@](C(O2)(C)C)(C)O

InChI 1/C19H21N3O4/c1-5-22-16(23)9-8-15(21-22)25-17-13-10-12(11-20)6-7-14(13)26-18(2,3)19(17,4)24/h6-10,17,24H,5H2,1-4H3

InChI_3D 1S/C19H21N3O4/c1-5-22-16(23)9-8-15(21-22)25-17-13-10-12(11-20)6-7-14(13)26-18(2,3)19(17,4)24/h6-10,17,24H,5H2,1-4H3/t17-,19+/m1/s1

AuxInfo 1/0/N:18,16,17,15,19,2,3,8,9,4,1,5,6,7,10,11,12,14,13,20,21,22,23,25,26,24/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;s9;s6;s12;s13;s13;s14;s14;;s18;t1;d10;s11s19s21;d11;s7s14;s13;s10s12;s2;s3;s4;s8;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s25;/rC:-.9341,-3.2221,0;.6946,-3.8277,0;1.6869,-3.6635,0;.4009,-2.1166,0;.0517,-3.0543,0;1.3859,-1.9436,0;2.0306,-2.717,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7313,-1.0036,0;2.7224,-.8294,0;3.3672,-1.6029,0;2.1263,.816,0;4.2323,-2.1045,0;4.4955,-.2652,0;0,4.0102,0;0,3.0102,0;-1.92,-3.3898,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;3.0209,-2.5507,0;3.5896,-.3314,0;1.7327,-.0036,0;.5201,-4.2962,0;2.0064,-4.0481,0;.0811,-1.7323,0;0,-.5,0;-1.3001,.247,0;1.2391,-.9157,0;2.5963,.9863,0;1.6562,.6456,0;1.9559,1.286,0;4.4831,-1.672,0;3.9814,-2.5371,0;4.6648,-2.3553,0;4.8777,-.5876,0;4.1133,.0572,0;4.8179,.117,0;.5,4.0102,0;-.5,4.0102,0;0,4.5102,0;.5,3.0102,0;-.5,3.0102,0;3.5908,.1686,0;

Duplicates CHEMBL108107

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108107.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108107.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108107.sdf

Formula	C₁₉H₂₁N₃O₄
MW	355.39
InChIKey	JWXOVELLYZABPR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.17698
PSA	97.37
MR	95.1038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.36036
PM7_Total_Energy_ev	-4355.59835
PM7_Electronic_Energy_ev	-35743.19585
PM7_Dipole_Debye	5.75828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-0.961
PM7_COSMO_Area_square_ang	360.12
PM7_COSMO_Volue_cubic_ang	427.91
PM7_Electron_Affinity_ev	0.961
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-5.1275
PM7_Electronigativity_ev	5.1275
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	3.1550769530781233
OPENEYE_Name	(3~{S},4~{R})-4-(1-ethyl-6-oxo-pyridazin-3-yl)oxy-3-hydroxy-2,2,3-trimethyl-chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)Oc3ccc(=O)n(n3)CC
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](Oc1ccc(=O)n(n1)CC)[C@](C(O2)(C)C)(C)O
InChI	1/C19H21N3O4/c1-5-22-16(23)9-8-15(21-22)25-17-13-10-12(11-20)6-7-14(13)26-18(2,3)19(17,4)24/h6-10,17,24H,5H2,1-4H3
InChI_3D	1S/C19H21N3O4/c1-5-22-16(23)9-8-15(21-22)25-17-13-10-12(11-20)6-7-14(13)26-18(2,3)19(17,4)24/h6-10,17,24H,5H2,1-4H3/t17-,19+/m1/s1
AuxInfo	1/0/N:18,16,17,15,19,2,3,8,9,4,1,5,6,7,10,11,12,14,13,20,21,22,23,25,26,24/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;s9;s6;s12;s13;s13;s14;s14;;s18;t1;d10;s11s19s21;d11;s7s14;s13;s10s12;s2;s3;s4;s8;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s25;/rC:-.9341,-3.2221,0;.6946,-3.8277,0;1.6869,-3.6635,0;.4009,-2.1166,0;.0517,-3.0543,0;1.3859,-1.9436,0;2.0306,-2.717,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7313,-1.0036,0;2.7224,-.8294,0;3.3672,-1.6029,0;2.1263,.816,0;4.2323,-2.1045,0;4.4955,-.2652,0;0,4.0102,0;0,3.0102,0;-1.92,-3.3898,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;3.0209,-2.5507,0;3.5896,-.3314,0;1.7327,-.0036,0;.5201,-4.2962,0;2.0064,-4.0481,0;.0811,-1.7323,0;0,-.5,0;-1.3001,.247,0;1.2391,-.9157,0;2.5963,.9863,0;1.6562,.6456,0;1.9559,1.286,0;4.4831,-1.672,0;3.9814,-2.5371,0;4.6648,-2.3553,0;4.8777,-.5876,0;4.1133,.0572,0;4.8179,.117,0;.5,4.0102,0;-.5,4.0102,0;0,4.5102,0;.5,3.0102,0;-.5,3.0102,0;3.5908,.1686,0;
Duplicates	CHEMBL108107
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108107.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108107.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108107.sdf