CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104552 (4734)

Formula C₁₇H₁₇N₃O₄

MW 327.34

InChIKey DUIDPKKAXOAIEN-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.68368

PSA 108.23

MR 85.3955

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.8205

PM7_Total_Energy_ev -4055.87278

PM7_Electronic_Energy_ev -31115.04317

PM7_Dipole_Debye 6.21129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 326.23

PM7_COSMO_Volue_cubic_ang 381.49

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -5.334

PM7_Electronigativity_ev 5.334

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 3.3806506653992394

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

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)Oc3ccc(=O)[nH]n3

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

InChI 1/C17H17N3O4/c1-16(2)17(3,22)15(23-14-7-6-13(21)19-20-14)11-8-10(9-18)4-5-12(11)24-16/h4-8,15,22H,1-3H3,(H,19,21)/f/h19H

InChI_3D 1S/C17H17N3O4/c1-16(2)17(3,22)15(23-14-7-6-13(21)19-20-14)11-8-10(9-18)4-5-12(11)24-16/h4-8,15,22H,1-3H3,(H,19,21)/t15-,17+/m1/s1

AuxInfo 1/1/N:16,17,15,2,3,9,8,4,1,5,6,7,11,10,12,14,13,18,20,19,21,23,24,22/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;s9;s6;s12;s13;s13;s14;s14;t1;d10;s11s19;d11;s7s14;s13;s10s12;s2;s3;s4;s8;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s23;/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;-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;0,2.5102,0;3.5908,.1686,0;

Duplicates CHEMBL104552;CHEMBL104635

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104552.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104552.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104552.sdf

Formula	C₁₇H₁₇N₃O₄
MW	327.34
InChIKey	DUIDPKKAXOAIEN-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.68368
PSA	108.23
MR	85.3955
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.8205
PM7_Total_Energy_ev	-4055.87278
PM7_Electronic_Energy_ev	-31115.04317
PM7_Dipole_Debye	6.21129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	326.23
PM7_COSMO_Volue_cubic_ang	381.49
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-5.334
PM7_Electronigativity_ev	5.334
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	3.3806506653992394
OPENEYE_Name	(3~{S},4~{R})-3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1~{H}-pyridazin-3-yl)oxy]chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(C)O)Oc3ccc(=O)[nH]n3
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](Oc1ccc(=O)[nH]n1)[C@](C(O2)(C)C)(C)O
InChI	1/C17H17N3O4/c1-16(2)17(3,22)15(23-14-7-6-13(21)19-20-14)11-8-10(9-18)4-5-12(11)24-16/h4-8,15,22H,1-3H3,(H,19,21)/f/h19H
InChI_3D	1S/C17H17N3O4/c1-16(2)17(3,22)15(23-14-7-6-13(21)19-20-14)11-8-10(9-18)4-5-12(11)24-16/h4-8,15,22H,1-3H3,(H,19,21)/t15-,17+/m1/s1
AuxInfo	1/1/N:16,17,15,2,3,9,8,4,1,5,6,7,11,10,12,14,13,18,20,19,21,23,24,22/E:(1,2)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;s9;s6;s12;s13;s13;s14;s14;t1;d10;s11s19;d11;s7s14;s13;s10s12;s2;s3;s4;s8;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;s23;/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;-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;0,2.5102,0;3.5908,.1686,0;
Duplicates	CHEMBL104552;CHEMBL104635
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104552.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104552.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104552.sdf