CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190983 (2533251)

Formula C₂₇H₂₅NO₄

MW 427.5

InChIKey ZGIMXCDPPOICNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.83

logP 6.352

PSA 61.56

MR 125.549

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.88516

PM7_Total_Energy_ev -5018.37403

PM7_Electronic_Energy_ev -40805.37661

PM7_Dipole_Debye 4.99154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 467.16

PM7_COSMO_Volue_cubic_ang 529.61

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 3.1917715904773964

OPENEYE_Name (~{E})-3-(2-furyl)-1-[4-[5-(8-quinolyloxy)pentoxy]phenyl]prop-2-en-1-one

SMILES c1cc2cccnc2c(c1)OCCCCCOc3ccc(cc3)C(=O)C=Cc4ccco4

Canonical_SMILES O=C(c1ccc(cc1)OCCCCCOc1cccc2c1nccc2)/C=C/c1ccco1

InChI 1/C27H25NO4/c29-25(16-15-23-9-6-20-31-23)21-11-13-24(14-12-21)30-18-2-1-3-19-32-26-10-4-7-22-8-5-17-28-27(22)26/h4-17,20H,1-3,18-19H2

InChI_3D 1S/C27H25NO4/c29-25(16-15-23-9-6-20-31-23)21-11-13-24(14-12-21)30-18-2-1-3-19-32-26-10-4-7-22-8-5-17-28-27(22)26/h4-17,20H,1-3,18-19H2/b16-15+

AuxInfo 1/0/N:23,24,25,1,2,3,4,5,11,8,6,7,9,10,20,21,12,26,27,13,15,14,19,17,22,18,16,28,29,31,30,32/E:(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;;;s1;d6;s7;s3;s2;d3;s4s5;s6d7;d14;s9d10;d8s16;d11;s19;w20;s15s21;;s23;s23;s24;s25;d12s16;d22;s13s19;s17s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;3.4805,-.0073,0;-1.5084,12.7345,0;.8707,-.4993,0;2.6039,-.5053,0;-3.458,8.0314,0;-5.193,8.0314,0;0,1.0089,0;-3.458,7.0262,0;-5.193,7.0262,0;-2.4877,12.5249,0;3.4848,1.0014,0;-1.0095,11.8679,0;1.7371,0,0;-4.3255,8.5289,0;1.7414,1.0089,0;-4.3255,6.5185,0;.8707,1.5185,0;-2.5934,11.5289,0;-3.4594,11.0289,0;-3.4594,10.0289,0;-4.3255,9.5289,0;-1.7274,4.0185,0;-2.5934,4.5185,0;-.8614,3.5185,0;-3.4594,5.0185,0;.0047,3.0185,0;2.6125,1.5125,0;-5.1915,10.0289,0;-1.6753,11.1212,0;-4.3255,5.5185,0;.8707,2.5185,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.3051,13.1913,0;.8712,-.9993,0;2.6011,-1.0053,0;-3.0253,8.282,0;-5.6256,8.282,0;-.4338,1.2576,0;-3.0242,6.7775,0;-5.6267,6.7775,0;-2.8593,12.8594,0;3.9191,1.2491,0;-.5121,11.8165,0;-3.8924,11.2789,0;-3.0264,9.7789,0;-1.4774,4.4515,0;-1.9774,3.5855,0;-2.8434,4.0855,0;-2.3434,4.9515,0;-.6114,3.9515,0;-1.1114,3.0855,0;-3.7094,4.5855,0;-3.2094,5.4515,0;.2547,3.4515,0;-.2453,2.5855,0;

Duplicates CHEMBL5190983

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190983.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190983.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190983.sdf

Formula	C₂₇H₂₅NO₄
MW	427.5
InChIKey	ZGIMXCDPPOICNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.83
logP	6.352
PSA	61.56
MR	125.549
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.88516
PM7_Total_Energy_ev	-5018.37403
PM7_Electronic_Energy_ev	-40805.37661
PM7_Dipole_Debye	4.99154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	467.16
PM7_COSMO_Volue_cubic_ang	529.61
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	3.1917715904773964
OPENEYE_Name	(~{E})-3-(2-furyl)-1-[4-[5-(8-quinolyloxy)pentoxy]phenyl]prop-2-en-1-one
SMILES	c1cc2cccnc2c(c1)OCCCCCOc3ccc(cc3)C(=O)C=Cc4ccco4
Canonical_SMILES	O=C(c1ccc(cc1)OCCCCCOc1cccc2c1nccc2)/C=C/c1ccco1
InChI	1/C27H25NO4/c29-25(16-15-23-9-6-20-31-23)21-11-13-24(14-12-21)30-18-2-1-3-19-32-26-10-4-7-22-8-5-17-28-27(22)26/h4-17,20H,1-3,18-19H2
InChI_3D	1S/C27H25NO4/c29-25(16-15-23-9-6-20-31-23)21-11-13-24(14-12-21)30-18-2-1-3-19-32-26-10-4-7-22-8-5-17-28-27(22)26/h4-17,20H,1-3,18-19H2/b16-15+
AuxInfo	1/0/N:23,24,25,1,2,3,4,5,11,8,6,7,9,10,20,21,12,26,27,13,15,14,19,17,22,18,16,28,29,31,30,32/E:(11,12)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;;;s1;d6;s7;s3;s2;d3;s4s5;s6d7;d14;s9d10;d8s16;d11;s19;w20;s15s21;;s23;s23;s24;s25;d12s16;d22;s13s19;s17s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;3.4805,-.0073,0;-1.5084,12.7345,0;.8707,-.4993,0;2.6039,-.5053,0;-3.458,8.0314,0;-5.193,8.0314,0;0,1.0089,0;-3.458,7.0262,0;-5.193,7.0262,0;-2.4877,12.5249,0;3.4848,1.0014,0;-1.0095,11.8679,0;1.7371,0,0;-4.3255,8.5289,0;1.7414,1.0089,0;-4.3255,6.5185,0;.8707,1.5185,0;-2.5934,11.5289,0;-3.4594,11.0289,0;-3.4594,10.0289,0;-4.3255,9.5289,0;-1.7274,4.0185,0;-2.5934,4.5185,0;-.8614,3.5185,0;-3.4594,5.0185,0;.0047,3.0185,0;2.6125,1.5125,0;-5.1915,10.0289,0;-1.6753,11.1212,0;-4.3255,5.5185,0;.8707,2.5185,0;-.4326,-.2506,0;3.9121,-.2597,0;-1.3051,13.1913,0;.8712,-.9993,0;2.6011,-1.0053,0;-3.0253,8.282,0;-5.6256,8.282,0;-.4338,1.2576,0;-3.0242,6.7775,0;-5.6267,6.7775,0;-2.8593,12.8594,0;3.9191,1.2491,0;-.5121,11.8165,0;-3.8924,11.2789,0;-3.0264,9.7789,0;-1.4774,4.4515,0;-1.9774,3.5855,0;-2.8434,4.0855,0;-2.3434,4.9515,0;-.6114,3.9515,0;-1.1114,3.0855,0;-3.7094,4.5855,0;-3.2094,5.4515,0;.2547,3.4515,0;-.2453,2.5855,0;
Duplicates	CHEMBL5190983
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190983.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190983.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190983.sdf