CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190334 (2532541)

Formula C₂₈H₂₀O₂

MW 388.46

InChIKey CTJMIJNPAUDANS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.98

logP 7.2875

PSA 18.46

MR 121.96

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.72504

PM7_Total_Energy_ev -4298.0622

PM7_Electronic_Energy_ev -37966.12227

PM7_Dipole_Debye 0.75334

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.369

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 388.3

PM7_COSMO_Volue_cubic_ang 459.61

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 8.369

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -4.6035

PM7_Electronigativity_ev 4.6035

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 2.8139971119373257

OPENEYE_Name 2-(4-methoxyphenyl)-13-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

SMILES c1ccc2c(c1)ccc3c2C(c4c5ccccc5ccc4O3)c6ccc(cc6)OC

Canonical_SMILES COc1ccc(cc1)C1c2c(ccc3c2cccc3)Oc2c1c1ccccc1cc2

InChI 1/C28H20O2/c1-29-21-14-10-20(11-15-21)26-27-22-8-4-2-6-18(22)12-16-24(27)30-25-17-13-19-7-3-5-9-23(19)28(25)26/h2-17,26H,1H3

InChI_3D 1S/C28H20O2/c1-29-21-14-10-20(11-15-21)26-27-22-8-4-2-6-18(22)12-16-24(27)30-25-17-13-19-7-3-5-9-23(19)28(25)26/h2-17,26H,1H3

AuxInfo 1/0/N:28,1,2,3,4,5,6,7,8,11,12,9,10,15,16,13,14,17,18,21,26,19,20,24,25,27,22,23,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)(24,25)(27,28)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;;;d9;d10;d11;s12;d5s9;d6s10;d7s17;d8s18;s11d12;s19;s20;s13d22;s14d23;s15d16;s21s22s23;;s24s25;s26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s28;s28;s28;/rC:;6.9619,.0422,0;.8737,.5068,0;6.0788,.5308,0;-.0015,-1.0157,0;6.9765,-.9628,0;1.752,.0044,0;5.2211,.0138,0;.8807,-2.5368,0;6.13,-2.4915,0;3.1829,.6963,0;1.8645,-.4316,0;1.7609,-3.0414,0;5.2599,-3.0048,0;2.5295,1.4601,0;1.2111,.3322,0;.8776,-1.5243,0;6.1152,-1.477,0;1.7555,-1.0151,0;5.2378,-.9861,0;2.8471,-.2457,0;2.6322,-1.5152,0;4.3734,-1.4987,0;2.6378,-2.5245,0;4.3819,-2.5093,0;1.5403,1.282,0;3.4972,-1.0056,0;1.2233,2.9847,0;3.5133,-3.0223,0;.8902,2.0418,0;-.4331,.2499,0;7.3908,.2993,0;.8722,1.0068,0;6.0695,1.0307,0;-.4348,-1.2652,0;7.4131,-1.2065,0;2.1841,.256,0;4.7837,.2561,0;.4485,-2.7881,0;6.566,-2.7363,0;3.6746,.7871,0;1.6987,-.9033,0;1.7639,-3.5414,0;5.2647,-3.5048,0;2.6974,1.931,0;.7198,.2393,0;3.8146,-.6193,0;1.6947,2.8182,0;.7518,3.1513,0;1.3898,3.4562,0;

Duplicates CHEMBL5190334

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190334.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190334.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190334.sdf

Formula	C₂₈H₂₀O₂
MW	388.46
InChIKey	CTJMIJNPAUDANS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.98
logP	7.2875
PSA	18.46
MR	121.96
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.72504
PM7_Total_Energy_ev	-4298.0622
PM7_Electronic_Energy_ev	-37966.12227
PM7_Dipole_Debye	0.75334
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.369
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	388.3
PM7_COSMO_Volue_cubic_ang	459.61
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	8.369
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-4.6035
PM7_Electronigativity_ev	4.6035
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	2.8139971119373257
OPENEYE_Name	2-(4-methoxyphenyl)-13-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILES	c1ccc2c(c1)ccc3c2C(c4c5ccccc5ccc4O3)c6ccc(cc6)OC
Canonical_SMILES	COc1ccc(cc1)C1c2c(ccc3c2cccc3)Oc2c1c1ccccc1cc2
InChI	1/C28H20O2/c1-29-21-14-10-20(11-15-21)26-27-22-8-4-2-6-18(22)12-16-24(27)30-25-17-13-19-7-3-5-9-23(19)28(25)26/h2-17,26H,1H3
InChI_3D	1S/C28H20O2/c1-29-21-14-10-20(11-15-21)26-27-22-8-4-2-6-18(22)12-16-24(27)30-25-17-13-19-7-3-5-9-23(19)28(25)26/h2-17,26H,1H3
AuxInfo	1/0/N:28,1,2,3,4,5,6,7,8,11,12,9,10,15,16,13,14,17,18,21,26,19,20,24,25,27,22,23,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)(24,25)(27,28)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;;;d9;d10;d11;s12;d5s9;d6s10;d7s17;d8s18;s11d12;s19;s20;s13d22;s14d23;s15d16;s21s22s23;;s24s25;s26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s28;s28;s28;/rC:;6.9619,.0422,0;.8737,.5068,0;6.0788,.5308,0;-.0015,-1.0157,0;6.9765,-.9628,0;1.752,.0044,0;5.2211,.0138,0;.8807,-2.5368,0;6.13,-2.4915,0;3.1829,.6963,0;1.8645,-.4316,0;1.7609,-3.0414,0;5.2599,-3.0048,0;2.5295,1.4601,0;1.2111,.3322,0;.8776,-1.5243,0;6.1152,-1.477,0;1.7555,-1.0151,0;5.2378,-.9861,0;2.8471,-.2457,0;2.6322,-1.5152,0;4.3734,-1.4987,0;2.6378,-2.5245,0;4.3819,-2.5093,0;1.5403,1.282,0;3.4972,-1.0056,0;1.2233,2.9847,0;3.5133,-3.0223,0;.8902,2.0418,0;-.4331,.2499,0;7.3908,.2993,0;.8722,1.0068,0;6.0695,1.0307,0;-.4348,-1.2652,0;7.4131,-1.2065,0;2.1841,.256,0;4.7837,.2561,0;.4485,-2.7881,0;6.566,-2.7363,0;3.6746,.7871,0;1.6987,-.9033,0;1.7639,-3.5414,0;5.2647,-3.5048,0;2.6974,1.931,0;.7198,.2393,0;3.8146,-.6193,0;1.6947,2.8182,0;.7518,3.1513,0;1.3898,3.4562,0;
Duplicates	CHEMBL5190334
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190334.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190334.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190334.sdf