CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109903_s0_p0 (10678)

Formula C₂₂H₂₂N₄O₄

MW 406.44

InChIKey PJZWYHOOZCCGCY-BXGKXWMCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 2.7561

PSA 112.86

MR 119.429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.98561

PM7_Total_Energy_ev -4922.92667

PM7_Electronic_Energy_ev -38888.99528

PM7_Dipole_Debye 5.11638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 425.14

PM7_COSMO_Volue_cubic_ang 470.26

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 3.5390523551877786

OPENEYE_Name 2-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzofuran-5-carboxamidine

SMILES c1ccc(cc1)OCC(=O)N2CCN(CC2)C(=O)c3cc4cc(ccc4o3)C(=N)N

Canonical_SMILES O=C(N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N)COc1ccccc1

InChI 1/C22H22N4O4/c23-21(24)15-6-7-18-16(12-15)13-19(30-18)22(28)26-10-8-25(9-11-26)20(27)14-29-17-4-2-1-3-5-17/h1-7,12-13H,8-11,14H2,(H3,23,24)/f/h23H,24H2

InChI_3D 1S/C22H22N4O4/c23-21(24)15-6-7-18-16(12-15)13-19(30-18)22(28)26-10-8-25(9-11-26)20(27)14-29-17-4-2-1-3-5-17/h1-7,12-13H,8-11,14H2,(H3,23,24)

AuxInfo 1/1/N:1,2,3,6,7,4,5,20,21,18,19,8,9,22,11,10,13,12,14,17,15,16,23,26,25,24,28,27,30,29/E:(2,3)(4,5)(8,9)(10,11)(23,24)/F:m/E:(2,3)(4,5)(8,9)(10,11)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s8s9;s4d8;s5d10;d6s7;d9;s11;s14;;;;s18;s19;s17;w15;s16s18s19;s17s20s21;s15;d16;d17;s12s14;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;/rC:5.2065,2.0074,0;4.3419,1.5049,0;5.2094,3.0074,0;4.8308,-3.2043,0;4.3331,-2.3304,0;3.4714,2.0075,0;4.3389,3.51,0;3.3274,-4.0725,0;1.8388,-2.9992,0;2.8239,-3.2085,0;4.328,-4.0754,0;3.3274,-2.3364,0;3.4655,3.0126,0;1.7334,-1.9976,0;4.8268,-4.9421,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;5.8268,-4.9435,0;.8674,-.4976,0;.8674,1.5126,0;4.3256,-5.8074,0;.0014,-1.9976,0;.0014,3.0126,0;2.6534,-1.5881,0;2.5995,3.5126,0;5.6395,1.7574,0;4.3427,1.0049,0;5.6428,3.2568,0;5.3308,-3.2057,0;4.583,-1.8973,0;3.0391,1.7562,0;4.3404,4.01,0;3.0776,-4.5057,0;1.4672,-3.3338,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.4834,3.4456,0;1.9834,2.5796,0;6.0762,-5.3768,0;3.8256,-5.8067,0;4.575,-6.2408,0;

Duplicates CHEMBL109903_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109903_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109903_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109903_s0_p0.sdf

Formula	C₂₂H₂₂N₄O₄
MW	406.44
InChIKey	PJZWYHOOZCCGCY-BXGKXWMCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	2.7561
PSA	112.86
MR	119.429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.98561
PM7_Total_Energy_ev	-4922.92667
PM7_Electronic_Energy_ev	-38888.99528
PM7_Dipole_Debye	5.11638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	425.14
PM7_COSMO_Volue_cubic_ang	470.26
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	3.5390523551877786
OPENEYE_Name	2-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]benzofuran-5-carboxamidine
SMILES	c1ccc(cc1)OCC(=O)N2CCN(CC2)C(=O)c3cc4cc(ccc4o3)C(=N)N
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N)COc1ccccc1
InChI	1/C22H22N4O4/c23-21(24)15-6-7-18-16(12-15)13-19(30-18)22(28)26-10-8-25(9-11-26)20(27)14-29-17-4-2-1-3-5-17/h1-7,12-13H,8-11,14H2,(H3,23,24)/f/h23H,24H2
InChI_3D	1S/C22H22N4O4/c23-21(24)15-6-7-18-16(12-15)13-19(30-18)22(28)26-10-8-25(9-11-26)20(27)14-29-17-4-2-1-3-5-17/h1-7,12-13H,8-11,14H2,(H3,23,24)
AuxInfo	1/1/N:1,2,3,6,7,4,5,20,21,18,19,8,9,22,11,10,13,12,14,17,15,16,23,26,25,24,28,27,30,29/E:(2,3)(4,5)(8,9)(10,11)(23,24)/F:m/E:(2,3)(4,5)(8,9)(10,11)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s8s9;s4d8;s5d10;d6s7;d9;s11;s14;;;;s18;s19;s17;w15;s16s18s19;s17s20s21;s15;d16;d17;s12s14;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s26;/rC:5.2065,2.0074,0;4.3419,1.5049,0;5.2094,3.0074,0;4.8308,-3.2043,0;4.3331,-2.3304,0;3.4714,2.0075,0;4.3389,3.51,0;3.3274,-4.0725,0;1.8388,-2.9992,0;2.8239,-3.2085,0;4.328,-4.0754,0;3.3274,-2.3364,0;3.4655,3.0126,0;1.7334,-1.9976,0;4.8268,-4.9421,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;5.8268,-4.9435,0;.8674,-.4976,0;.8674,1.5126,0;4.3256,-5.8074,0;.0014,-1.9976,0;.0014,3.0126,0;2.6534,-1.5881,0;2.5995,3.5126,0;5.6395,1.7574,0;4.3427,1.0049,0;5.6428,3.2568,0;5.3308,-3.2057,0;4.583,-1.8973,0;3.0391,1.7562,0;4.3404,4.01,0;3.0776,-4.5057,0;1.4672,-3.3338,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.4834,3.4456,0;1.9834,2.5796,0;6.0762,-5.3768,0;3.8256,-5.8067,0;4.575,-6.2408,0;
Duplicates	CHEMBL109903_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109903_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109903_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109903_s0_p0.sdf