CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197142 (2539995)

Formula C₁₇H₁₉N₃O₃

MW 313.36

InChIKey QRMXGISZUJLTFC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 2.9989

PSA 57.87

MR 87.177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.19888

PM7_Total_Energy_ev -3785.43914

PM7_Electronic_Energy_ev -27757.83011

PM7_Dipole_Debye 3.67612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 338.38

PM7_COSMO_Volue_cubic_ang 387.18

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 2.7658079311992356

OPENEYE_Name (~{Z})-1-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-~{N}-(3-methylbut-2-enoxy)ethanimine

SMILES c1cc2c(cc1C(=NOCC=C(C)C)Cn3ccnc3)OCO2

Canonical_SMILES CC(=CCO/N=C(/c1ccc2c(c1)OCO2)Cn1cncc1)C

InChI 1/C17H19N3O3/c1-13(2)5-8-23-19-15(10-20-7-6-18-11-20)14-3-4-16-17(9-14)22-12-21-16/h3-7,9,11H,8,10,12H2,1-2H3

InChI_3D 1S/C17H19N3O3/c1-13(2)5-8-23-19-15(10-20-7-6-18-11-20)14-3-4-16-17(9-14)22-12-21-16/h3-7,9,11H,8,10,12H2,1-2H3/b19-15+

AuxInfo 1/0/N:14,15,1,2,10,4,5,16,3,17,6,13,12,7,11,8,9,18,19,20,21,22,23/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1d3;s2;s3d8;;s7;d10;;s12;s12;s10;s11;s4d6;w11;s5s6s17;s8s13;s9s13;s16s19;s1;s2;s3;s4;s5;s6;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:1.3628,5.0497,0;2.2307,5.5577,0;2.231,3.5461,0;;-.3065,.9519,0;1.3131,.9519,0;1.3629,4.0439,0;3.0988,5.0499,0;3.0989,4.0428,0;-2.968,4.5373,0;.4976,3.5426,0;-2.9695,5.5373,0;4.6486,4.5465,0;-2.1043,6.0386,0;-3.8363,6.036,0;-2.1012,4.0386,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;4.0565,5.3611,0;4.0567,3.7317,0;-1.2344,3.5399,0;.929,5.2984,0;2.2306,6.0577,0;2.2307,3.0461,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-3.4006,4.2866,0;5.0201,4.8812,0;5.0203,4.212,0;-1.8536,5.606,0;-2.3549,6.4713,0;-1.6716,6.2893,0;-3.587,6.4694,0;-4.0856,5.6026,0;-4.2697,6.2853,0;-1.8519,4.472,0;-2.3505,3.6052,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates CHEMBL5197142

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197142.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197142.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197142.sdf

Formula	C₁₇H₁₉N₃O₃
MW	313.36
InChIKey	QRMXGISZUJLTFC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	2.9989
PSA	57.87
MR	87.177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.19888
PM7_Total_Energy_ev	-3785.43914
PM7_Electronic_Energy_ev	-27757.83011
PM7_Dipole_Debye	3.67612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	338.38
PM7_COSMO_Volue_cubic_ang	387.18
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	2.7658079311992356
OPENEYE_Name	(~{Z})-1-(1,3-benzodioxol-5-yl)-2-imidazol-1-yl-~{N}-(3-methylbut-2-enoxy)ethanimine
SMILES	c1cc2c(cc1C(=NOCC=C(C)C)Cn3ccnc3)OCO2
Canonical_SMILES	CC(=CCO/N=C(/c1ccc2c(c1)OCO2)Cn1cncc1)C
InChI	1/C17H19N3O3/c1-13(2)5-8-23-19-15(10-20-7-6-18-11-20)14-3-4-16-17(9-14)22-12-21-16/h3-7,9,11H,8,10,12H2,1-2H3
InChI_3D	1S/C17H19N3O3/c1-13(2)5-8-23-19-15(10-20-7-6-18-11-20)14-3-4-16-17(9-14)22-12-21-16/h3-7,9,11H,8,10,12H2,1-2H3/b19-15+
AuxInfo	1/0/N:14,15,1,2,10,4,5,16,3,17,6,13,12,7,11,8,9,18,19,20,21,22,23/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1d3;s2;s3d8;;s7;d10;;s12;s12;s10;s11;s4d6;w11;s5s6s17;s8s13;s9s13;s16s19;s1;s2;s3;s4;s5;s6;s10;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:1.3628,5.0497,0;2.2307,5.5577,0;2.231,3.5461,0;;-.3065,.9519,0;1.3131,.9519,0;1.3629,4.0439,0;3.0988,5.0499,0;3.0989,4.0428,0;-2.968,4.5373,0;.4976,3.5426,0;-2.9695,5.5373,0;4.6486,4.5465,0;-2.1043,6.0386,0;-3.8363,6.036,0;-2.1012,4.0386,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;4.0565,5.3611,0;4.0567,3.7317,0;-1.2344,3.5399,0;.929,5.2984,0;2.2306,6.0577,0;2.2307,3.0461,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-3.4006,4.2866,0;5.0201,4.8812,0;5.0203,4.212,0;-1.8536,5.606,0;-2.3549,6.4713,0;-1.6716,6.2893,0;-3.587,6.4694,0;-4.0856,5.6026,0;-4.2697,6.2853,0;-1.8519,4.472,0;-2.3505,3.6052,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	CHEMBL5197142
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197142.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197142.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197142.sdf