CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188954 (2530969)

Formula C₂₂H₂₁N₃O₄

MW 391.43

InChIKey MMFLXPMMXOKVFF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

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 5.4

logP 3.9601

PSA 74.94

MR 107.95

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.58462

PM7_Total_Energy_ev -4722.54544

PM7_Electronic_Energy_ev -38345.0708

PM7_Dipole_Debye 4.13948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 406.73

PM7_COSMO_Volue_cubic_ang 465.31

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 2.9664098660170524

OPENEYE_Name [(~{Z})-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-imidazol-1-yl-ethylidene]amino] 3-methylbenzoate

SMILES c1cc(cc(c1)C)C(=O)ON=C(c2ccc3c(c2)OC(O3)(C)C)Cn4ccnc4

Canonical_SMILES Cc1cccc(c1)C(=O)O/N=C(/c1ccc2c(c1)OC(O2)(C)C)Cn1cncc1

InChI 1/C22H21N3O4/c1-15-5-4-6-17(11-15)21(26)29-24-18(13-25-10-9-23-14-25)16-7-8-19-20(12-16)28-22(2,3)27-19/h4-12,14H,13H2,1-3H3

InChI_3D 1S/C22H21N3O4/c1-15-5-4-6-17(11-15)21(26)29-24-18(13-25-10-9-23-14-25)16-7-8-19-20(12-16)28-22(2,3)27-19/h4-12,14H,13H2,1-3H3/b24-18+

AuxInfo 1/0/N:19,20,21,1,4,2,3,5,8,9,6,7,22,10,13,12,11,16,14,15,17,18,23,24,25,26,27,28,29/E:(2,3)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d8;;s2d6;s3d7;d4s6;s5;s7d14;s12;s11;;s13;s18;s18;s16;s8d10;w16;s9s10s22;d17;s14s18;s15s18;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-2.111,8.0399,0;-2.1051,7.0399,0;1.3628,5.0497,0;-1.2419,8.5451,0;2.2307,5.5577,0;-.37,7.0451,0;2.231,3.5461,0;;-.3065,.9519,0;1.3131,.9519,0;-1.239,6.5399,0;1.3629,4.0439,0;-.367,8.0503,0;3.0988,5.0499,0;3.0989,4.0428,0;.4976,3.5426,0;-1.2375,5.5399,0;4.6486,4.5465,0;.4975,8.5529,0;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;-.3707,5.0413,0;-2.5451,8.288,0;-2.5374,6.7886,0;.929,5.2984,0;-1.2449,9.0451,0;2.2306,6.0577,0;.0631,6.7952,0;2.2307,3.0461,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.2462,8.9851,0;.7488,8.1206,0;.9298,8.8041,0;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 CHEMBL5188954

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188954.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188954.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188954.sdf

Formula	C₂₂H₂₁N₃O₄
MW	391.43
InChIKey	MMFLXPMMXOKVFF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
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	5.4
logP	3.9601
PSA	74.94
MR	107.95
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.58462
PM7_Total_Energy_ev	-4722.54544
PM7_Electronic_Energy_ev	-38345.0708
PM7_Dipole_Debye	4.13948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	406.73
PM7_COSMO_Volue_cubic_ang	465.31
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	2.9664098660170524
OPENEYE_Name	[(~{Z})-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-imidazol-1-yl-ethylidene]amino] 3-methylbenzoate
SMILES	c1cc(cc(c1)C)C(=O)ON=C(c2ccc3c(c2)OC(O3)(C)C)Cn4ccnc4
Canonical_SMILES	Cc1cccc(c1)C(=O)O/N=C(/c1ccc2c(c1)OC(O2)(C)C)Cn1cncc1
InChI	1/C22H21N3O4/c1-15-5-4-6-17(11-15)21(26)29-24-18(13-25-10-9-23-14-25)16-7-8-19-20(12-16)28-22(2,3)27-19/h4-12,14H,13H2,1-3H3
InChI_3D	1S/C22H21N3O4/c1-15-5-4-6-17(11-15)21(26)29-24-18(13-25-10-9-23-14-25)16-7-8-19-20(12-16)28-22(2,3)27-19/h4-12,14H,13H2,1-3H3/b24-18+
AuxInfo	1/0/N:19,20,21,1,4,2,3,5,8,9,6,7,22,10,13,12,11,16,14,15,17,18,23,24,25,26,27,28,29/E:(2,3)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d8;;s2d6;s3d7;d4s6;s5;s7d14;s12;s11;;s13;s18;s18;s16;s8d10;w16;s9s10s22;d17;s14s18;s15s18;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-2.111,8.0399,0;-2.1051,7.0399,0;1.3628,5.0497,0;-1.2419,8.5451,0;2.2307,5.5577,0;-.37,7.0451,0;2.231,3.5461,0;;-.3065,.9519,0;1.3131,.9519,0;-1.239,6.5399,0;1.3629,4.0439,0;-.367,8.0503,0;3.0988,5.0499,0;3.0989,4.0428,0;.4976,3.5426,0;-1.2375,5.5399,0;4.6486,4.5465,0;.4975,8.5529,0;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;-.3707,5.0413,0;-2.5451,8.288,0;-2.5374,6.7886,0;.929,5.2984,0;-1.2449,9.0451,0;2.2306,6.0577,0;.0631,6.7952,0;2.2307,3.0461,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;.2462,8.9851,0;.7488,8.1206,0;.9298,8.8041,0;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	CHEMBL5188954
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188954.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188954.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188954.sdf