CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106600 (6976)

Formula C₁₉H₂₁N₃O₅

MW 371.39

InChIKey QEOZQNNGVAEURV-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.70028

PSA 117.46

MR 96.0945

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.52655

PM7_Total_Energy_ev -4650.47568

PM7_Electronic_Energy_ev -38875.96835

PM7_Dipole_Debye 8.5024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.449

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 365.38

PM7_COSMO_Volue_cubic_ang 440.28

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 9.449

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -5.2185

PM7_Electronigativity_ev 5.2185

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 3.218619814442737

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

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

Canonical_SMILES CCOC[C@]1(O)[C@H](Oc2ccc(=O)[nH]n2)c2cc(C#N)ccc2OC1(C)C

InChI 1/C19H21N3O5/c1-4-25-11-19(24)17(26-16-8-7-15(23)21-22-16)13-9-12(10-20)5-6-14(13)27-18(19,2)3/h5-9,17,24H,4,11H2,1-3H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H21N3O5/c1-4-25-11-19(24)17(26-16-8-7-15(23)21-22-16)13-9-12(10-20)5-6-14(13)27-18(19,2)3/h5-9,17,24H,4,11H2,1-3H3,(H,21,23)/t17-,19+/m1/s1

AuxInfo 1/1/N:17,15,16,19,2,3,9,8,4,1,18,5,6,7,11,10,12,14,13,20,22,21,23,25,27,26,24/E:(2,3)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;s9;s6;s12;s13;s14;s14;;s13;s17;t1;d10;s11s21;d11;s7s14;s13;s10s12;s18s19;s2;s3;s4;s8;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s25;/rC:3.1974,3.9112,0;4.5332,2.7997,0;4.8846,1.8573,0;2.9029,2.2031,0;3.5425,2.9726,0;3.2429,1.2626,0;4.2346,1.0882,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;2.5994,.4952,0;2.9415,-.4512,0;3.9333,-.6255,0;5.4481,-1.5019,0;3.5911,-1.5652,0;2.9395,-5.2012,0;2.9408,-2.2012,0;2.9399,-4.2012,0;2.8523,4.8497,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;4.5831,.1465,0;1.2177,-.7528,0;1.7327,-.0036,0;2.9404,-3.2012,0;4.8528,3.1843,0;5.3772,1.7716,0;2.4104,2.2893,0;0,-.5,0;-1.3001,.247,0;2.2783,.8784,0;5.6984,-1.0691,0;5.1977,-1.9346,0;5.8808,-1.7522,0;4.0609,-1.7362,0;3.1213,-1.3941,0;3.42,-2.035,0;2.4395,-5.201,0;3.4395,-5.2014,0;2.9393,-5.7012,0;2.4408,-2.201,0;3.4408,-2.2014,0;3.4399,-4.2014,0;2.4399,-4.201,0;0,2.5102,0;1.046,-1.2224,0;

Duplicates CHEMBL106600

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106600.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106600.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106600.sdf

Formula	C₁₉H₂₁N₃O₅
MW	371.39
InChIKey	QEOZQNNGVAEURV-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.70028
PSA	117.46
MR	96.0945
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.52655
PM7_Total_Energy_ev	-4650.47568
PM7_Electronic_Energy_ev	-38875.96835
PM7_Dipole_Debye	8.5024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.449
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	365.38
PM7_COSMO_Volue_cubic_ang	440.28
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	9.449
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-5.2185
PM7_Electronigativity_ev	5.2185
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	3.218619814442737
OPENEYE_Name	(3~{S},4~{R})-3-(ethoxymethyl)-3-hydroxy-2,2-dimethyl-4-[(6-oxo-1~{H}-pyridazin-3-yl)oxy]chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)(COCC)O)Oc3ccc(=O)[nH]n3
Canonical_SMILES	CCOC[C@]1(O)[C@H](Oc2ccc(=O)[nH]n2)c2cc(C#N)ccc2OC1(C)C
InChI	1/C19H21N3O5/c1-4-25-11-19(24)17(26-16-8-7-15(23)21-22-16)13-9-12(10-20)5-6-14(13)27-18(19,2)3/h5-9,17,24H,4,11H2,1-3H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H21N3O5/c1-4-25-11-19(24)17(26-16-8-7-15(23)21-22-16)13-9-12(10-20)5-6-14(13)27-18(19,2)3/h5-9,17,24H,4,11H2,1-3H3,(H,21,23)/t17-,19+/m1/s1
AuxInfo	1/1/N:17,15,16,19,2,3,9,8,4,1,18,5,6,7,11,10,12,14,13,20,22,21,23,25,27,26,24/E:(2,3)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;s9;s6;s12;s13;s14;s14;;s13;s17;t1;d10;s11s21;d11;s7s14;s13;s10s12;s18s19;s2;s3;s4;s8;s9;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s25;/rC:3.1974,3.9112,0;4.5332,2.7997,0;4.8846,1.8573,0;2.9029,2.2031,0;3.5425,2.9726,0;3.2429,1.2626,0;4.2346,1.0882,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;2.5994,.4952,0;2.9415,-.4512,0;3.9333,-.6255,0;5.4481,-1.5019,0;3.5911,-1.5652,0;2.9395,-5.2012,0;2.9408,-2.2012,0;2.9399,-4.2012,0;2.8523,4.8497,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;4.5831,.1465,0;1.2177,-.7528,0;1.7327,-.0036,0;2.9404,-3.2012,0;4.8528,3.1843,0;5.3772,1.7716,0;2.4104,2.2893,0;0,-.5,0;-1.3001,.247,0;2.2783,.8784,0;5.6984,-1.0691,0;5.1977,-1.9346,0;5.8808,-1.7522,0;4.0609,-1.7362,0;3.1213,-1.3941,0;3.42,-2.035,0;2.4395,-5.201,0;3.4395,-5.2014,0;2.9393,-5.7012,0;2.4408,-2.201,0;3.4408,-2.2014,0;3.4399,-4.2014,0;2.4399,-4.201,0;0,2.5102,0;1.046,-1.2224,0;
Duplicates	CHEMBL106600
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106600.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106600.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106600.sdf