CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100687 (730)

Formula C₂₈H₂₄O₂

MW 392.5

InChIKey DSJXOUIDSRVOEH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

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 7.66

logP 7.015

PSA 18.46

MR 123.77

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.11253

PM7_Total_Energy_ev -4351.77713

PM7_Electronic_Energy_ev -34939.52449

PM7_Dipole_Debye 2.66701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 458.14

PM7_COSMO_Volue_cubic_ang 502.01

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.5342982862297054

OPENEYE_Name 1,3-dibenzyloxy-5-[(~{E})-styryl]benzene

SMILES c1ccc(cc1)C=Cc2cc(cc(c2)OCc3ccccc3)OCc4ccccc4

Canonical_SMILES c1ccc(cc1)COc1cc(OCc2ccccc2)cc(c1)/C=C/c1ccccc1

InChI 1/C28H24O2/c1-4-10-23(11-5-1)16-17-26-18-27(29-21-24-12-6-2-7-13-24)20-28(19-26)30-22-25-14-8-3-9-15-25/h1-20H,21-22H2

InChI_3D 1S/C28H24O2/c1-4-10-23(11-5-1)16-17-26-18-27(29-21-24-12-6-2-7-13-24)20-28(19-26)30-22-25-14-8-3-9-15-25/h1-20H,21-22H2/b17-16+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,26,16,17,18,27,28,19,21,22,20,23,24,29,30/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(24,25)(27,28)(29,30)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;;d10s11;d16s17;d12s13;d14s15;s16d18;d17s18;s19;s20w25;s21;s22;s23s27;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s26;s27;s27;s28;s28;/rC:;.8828,10.5196,0;-6.0816,4.5205,0;-.8675,.4975,0;.8675,.4975,0;1.7488,10.0195,0;.0138,10.0246,0;-6.0831,5.5205,0;-5.2177,4.0167,0;-.8675,1.5027,0;.8675,1.5027,0;1.7459,9.0143,0;.0109,9.0194,0;-5.2118,6.0219,0;-4.3465,4.5181,0;-.0007,5.0117,0;-1.7358,5.0143,0;-.8661,6.5156,0;0,2.0104,0;-.866,4.5104,0;.8769,8.5092,0;-4.3391,5.5232,0;.0037,6.0117,0;-1.7403,6.0194,0;0,3.0104,0;-.866,3.5104,0;.874,7.5092,0;-3.4723,6.0219,0;.8711,6.5092,0;-2.6056,6.5207,0;0,-.5,0;.8842,11.0196,0;-6.515,4.2711,0;-1.3001,.2469,0;1.3001,.2469,0;2.1822,10.2689,0;-.4181,10.2765,0;-6.5161,5.7705,0;-5.2192,3.5167,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1789,8.7644,0;-.4236,8.7719,0;-5.2126,6.5219,0;-3.9146,4.2661,0;.4319,4.761,0;-2.1685,4.7636,0;-.8639,7.0156,0;.433,3.2604,0;-1.299,3.2604,0;1.374,7.5077,0;.374,7.5106,0;-3.7217,6.4553,0;-3.223,5.5885,0;

Duplicates CHEMBL100687

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100687.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100687.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100687.sdf

Formula	C₂₈H₂₄O₂
MW	392.5
InChIKey	DSJXOUIDSRVOEH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
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	7.66
logP	7.015
PSA	18.46
MR	123.77
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.11253
PM7_Total_Energy_ev	-4351.77713
PM7_Electronic_Energy_ev	-34939.52449
PM7_Dipole_Debye	2.66701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	458.14
PM7_COSMO_Volue_cubic_ang	502.01
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.5342982862297054
OPENEYE_Name	1,3-dibenzyloxy-5-[(~{E})-styryl]benzene
SMILES	c1ccc(cc1)C=Cc2cc(cc(c2)OCc3ccccc3)OCc4ccccc4
Canonical_SMILES	c1ccc(cc1)COc1cc(OCc2ccccc2)cc(c1)/C=C/c1ccccc1
InChI	1/C28H24O2/c1-4-10-23(11-5-1)16-17-26-18-27(29-21-24-12-6-2-7-13-24)20-28(19-26)30-22-25-14-8-3-9-15-25/h1-20H,21-22H2
InChI_3D	1S/C28H24O2/c1-4-10-23(11-5-1)16-17-26-18-27(29-21-24-12-6-2-7-13-24)20-28(19-26)30-22-25-14-8-3-9-15-25/h1-20H,21-22H2/b17-16+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,26,16,17,18,27,28,19,21,22,20,23,24,29,30/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(18,19)(21,22)(24,25)(27,28)(29,30)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;;d10s11;d16s17;d12s13;d14s15;s16d18;d17s18;s19;s20w25;s21;s22;s23s27;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s26;s27;s27;s28;s28;/rC:;.8828,10.5196,0;-6.0816,4.5205,0;-.8675,.4975,0;.8675,.4975,0;1.7488,10.0195,0;.0138,10.0246,0;-6.0831,5.5205,0;-5.2177,4.0167,0;-.8675,1.5027,0;.8675,1.5027,0;1.7459,9.0143,0;.0109,9.0194,0;-5.2118,6.0219,0;-4.3465,4.5181,0;-.0007,5.0117,0;-1.7358,5.0143,0;-.8661,6.5156,0;0,2.0104,0;-.866,4.5104,0;.8769,8.5092,0;-4.3391,5.5232,0;.0037,6.0117,0;-1.7403,6.0194,0;0,3.0104,0;-.866,3.5104,0;.874,7.5092,0;-3.4723,6.0219,0;.8711,6.5092,0;-2.6056,6.5207,0;0,-.5,0;.8842,11.0196,0;-6.515,4.2711,0;-1.3001,.2469,0;1.3001,.2469,0;2.1822,10.2689,0;-.4181,10.2765,0;-6.5161,5.7705,0;-5.2192,3.5167,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1789,8.7644,0;-.4236,8.7719,0;-5.2126,6.5219,0;-3.9146,4.2661,0;.4319,4.761,0;-2.1685,4.7636,0;-.8639,7.0156,0;.433,3.2604,0;-1.299,3.2604,0;1.374,7.5077,0;.374,7.5106,0;-3.7217,6.4553,0;-3.223,5.5885,0;
Duplicates	CHEMBL100687
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100687.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100687.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100687.sdf