CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196352 (2539129)

Formula C₂₄H₂₃N₃O₄

MW 417.46

InChIKey YORZUZLPCYLXOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.15

logP 4.3597

PSA 74.94

MR 117.66

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.75834

PM7_Total_Energy_ev -4994.8717

PM7_Electronic_Energy_ev -40464.3811

PM7_Dipole_Debye 4.74462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.926

PM7_COSMO_Area_square_ang 448.48

PM7_COSMO_Volue_cubic_ang 498.73

PM7_Electron_Affinity_ev 0.926

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 3.040994180256442

OPENEYE_Name [(~{Z})-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-imidazol-1-yl-ethylidene]amino] (~{E})-3-(p-tolyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)ON=C(c2ccc3c(c2)OC(O3)(C)C)Cn4ccnc4)C

Canonical_SMILES O=C(/C=C/c1ccc(cc1)C)O/N=C(/c1ccc2c(c1)OC(O2)(C)C)Cn1cncc1

InChI 1/C24H23N3O4/c1-17-4-6-18(7-5-17)8-11-23(28)31-26-20(15-27-13-12-25-16-27)19-9-10-21-22(14-19)30-24(2,3)29-21/h4-14,16H,15H2,1-3H3

InChI_3D 1S/C24H23N3O4/c1-17-4-6-18(7-5-17)8-11-23(28)31-26-20(15-27-13-12-25-16-27)19-9-10-21-22(14-19)30-24(2,3)29-21/h4-14,16H,15H2,1-3H3/b11-8+,26-20+

AuxInfo 1/0/N:21,22,23,4,5,1,2,16,3,6,17,8,9,7,24,10,13,11,12,18,14,15,19,20,25,26,27,28,29,30,31/E:(2,3)(4,5)(6,7)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d8;;s1d2;s3d7;s4d5;s6;s7d14;s11;w16;s12;s17;;s13;s20;s20;s18;s8d10;w18;s9s10s24;d19;s14s20;s15s20;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:-5.5639,4.0359,0;-4.6941,2.5346,0;1.3628,5.0497,0;-6.4336,3.5319,0;-5.5638,2.0307,0;2.2307,5.5577,0;2.231,3.5461,0;;-.3065,.9519,0;1.3131,.9519,0;-4.6985,3.5347,0;1.3629,4.0439,0;-6.438,2.5268,0;3.0988,5.0499,0;3.0989,4.0428,0;-3.8332,4.036,0;-2.9665,3.5373,0;.4976,3.5426,0;-2.1012,4.0386,0;4.6486,4.5465,0;-7.3033,2.0255,0;5.9489,5.7178,0;5.3919,3.8775,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;-2.1027,5.0386,0;4.0565,5.3611,0;4.0567,3.7317,0;-1.2344,3.5399,0;-5.5639,4.5359,0;-4.2603,2.2859,0;.929,5.2984,0;-6.8663,3.7825,0;-5.5616,1.5307,0;2.2306,6.0577,0;2.2307,3.0461,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-3.834,4.536,0;-2.9657,3.0373,0;-7.5539,2.4581,0;-7.0526,1.5928,0;-7.7359,1.7748,0;5.6143,6.0893,0;6.2835,5.3463,0;6.3204,6.0524,0;5.7264,4.2492,0;5.0574,3.5059,0;5.7635,3.543,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates CHEMBL5196352

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196352.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196352.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196352.sdf

Formula	C₂₄H₂₃N₃O₄
MW	417.46
InChIKey	YORZUZLPCYLXOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.15
logP	4.3597
PSA	74.94
MR	117.66
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.75834
PM7_Total_Energy_ev	-4994.8717
PM7_Electronic_Energy_ev	-40464.3811
PM7_Dipole_Debye	4.74462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.926
PM7_COSMO_Area_square_ang	448.48
PM7_COSMO_Volue_cubic_ang	498.73
PM7_Electron_Affinity_ev	0.926
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	3.040994180256442
OPENEYE_Name	[(~{Z})-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-imidazol-1-yl-ethylidene]amino] (~{E})-3-(p-tolyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)ON=C(c2ccc3c(c2)OC(O3)(C)C)Cn4ccnc4)C
Canonical_SMILES	O=C(/C=C/c1ccc(cc1)C)O/N=C(/c1ccc2c(c1)OC(O2)(C)C)Cn1cncc1
InChI	1/C24H23N3O4/c1-17-4-6-18(7-5-17)8-11-23(28)31-26-20(15-27-13-12-25-16-27)19-9-10-21-22(14-19)30-24(2,3)29-21/h4-14,16H,15H2,1-3H3
InChI_3D	1S/C24H23N3O4/c1-17-4-6-18(7-5-17)8-11-23(28)31-26-20(15-27-13-12-25-16-27)19-9-10-21-22(14-19)30-24(2,3)29-21/h4-14,16H,15H2,1-3H3/b11-8+,26-20+
AuxInfo	1/0/N:21,22,23,4,5,1,2,16,3,6,17,8,9,7,24,10,13,11,12,18,14,15,19,20,25,26,27,28,29,30,31/E:(2,3)(4,5)(6,7)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d8;;s1d2;s3d7;s4d5;s6;s7d14;s11;w16;s12;s17;;s13;s20;s20;s18;s8d10;w18;s9s10s24;d19;s14s20;s15s20;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:-5.5639,4.0359,0;-4.6941,2.5346,0;1.3628,5.0497,0;-6.4336,3.5319,0;-5.5638,2.0307,0;2.2307,5.5577,0;2.231,3.5461,0;;-.3065,.9519,0;1.3131,.9519,0;-4.6985,3.5347,0;1.3629,4.0439,0;-6.438,2.5268,0;3.0988,5.0499,0;3.0989,4.0428,0;-3.8332,4.036,0;-2.9665,3.5373,0;.4976,3.5426,0;-2.1012,4.0386,0;4.6486,4.5465,0;-7.3033,2.0255,0;5.9489,5.7178,0;5.3919,3.8775,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;-2.1027,5.0386,0;4.0565,5.3611,0;4.0567,3.7317,0;-1.2344,3.5399,0;-5.5639,4.5359,0;-4.2603,2.2859,0;.929,5.2984,0;-6.8663,3.7825,0;-5.5616,1.5307,0;2.2306,6.0577,0;2.2307,3.0461,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-3.834,4.536,0;-2.9657,3.0373,0;-7.5539,2.4581,0;-7.0526,1.5928,0;-7.7359,1.7748,0;5.6143,6.0893,0;6.2835,5.3463,0;6.3204,6.0524,0;5.7264,4.2492,0;5.0574,3.5059,0;5.7635,3.543,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	CHEMBL5196352
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196352.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196352.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196352.sdf