CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195318 (2538019)

Formula C₂₆H₂₈O₂

MW 372.51

InChIKey XCBAKPGXWWCWJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.41

logP 6.0527

PSA 29.46

MR 117.196

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.05622

PM7_Total_Energy_ev -4161.17473

PM7_Electronic_Energy_ev -36251.71897

PM7_Dipole_Debye 1.91737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 400.95

PM7_COSMO_Volue_cubic_ang 501.1

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 8.964

PM7_Global_Hardness_ev 4.482

PM7_Global_Softness_ev 0.22311468094600626

PM7_Chemical_Potential_ev -4.453

PM7_Electronigativity_ev 4.453

PM7_Back_Donation_Energy_ev -1.1205

PM7_Electrophilicity_ev 2.212093819723338

OPENEYE_Name (~{E},3~{S})-1-(4-benzyloxyphenyl)-7-phenyl-hept-6-en-3-ol

SMILES c1ccc(cc1)C=CCCC(CCc2ccc(cc2)OCc3ccccc3)O

Canonical_SMILES O[C@H](CCc1ccc(cc1)OCc1ccccc1)CC/C=C/c1ccccc1

InChI 1/C26H28O2/c27-25(14-8-7-11-22-9-3-1-4-10-22)18-15-23-16-19-26(20-17-23)28-21-24-12-5-2-6-13-24/h1-7,9-13,16-17,19-20,25,27H,8,14-15,18,21H2

InChI_3D 1S/C26H28O2/c27-25(14-8-7-11-22-9-3-1-4-10-22)18-15-23-16-19-26(20-17-23)28-21-24-12-5-2-6-13-24/h1-7,9-13,16-17,19-20,25,27H,8,14-15,18,21H2/b11-7+/t25-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,20,23,7,8,19,9,10,25,21,11,12,24,13,14,22,15,16,17,26,18,27,28/E:(3,4)(5,6)(9,10)(12,13)(16,17)(19,20)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15;w19;s16;s17;s20;s21;s23;s24s25;s26;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:;-4.3391,14.526,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,15.0285,0;-4.342,13.526,0;-.8675,1.5027,0;.8675,1.5027,0;-2.604,14.5259,0;-3.4715,13.0234,0;-1.7335,10.0079,0;.0015,10.0079,0;-1.7335,11.0131,0;.0015,11.0131,0;0,2.0104,0;-.866,9.5104,0;-2.5981,13.5208,0;-.866,11.5208,0;0,3.0104,0;-.866,3.5104,0;-.866,8.5104,0;-1.7321,13.0208,0;-.866,4.5104,0;-.866,7.5104,0;-.866,5.5104,0;-.866,6.5104,0;.134,6.5104,0;-.866,12.5208,0;0,-.5,0;-4.7721,14.776,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4753,15.5285,0;-4.7754,13.2766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1717,14.7772,0;-3.473,12.5234,0;-2.1662,9.7573,0;.4341,9.7573,0;-2.1673,11.2618,0;.4352,11.2618,0;.433,3.2604,0;-1.299,3.2604,0;-.366,8.5104,0;-1.366,8.5104,0;-1.4821,13.4538,0;-1.9821,12.5878,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.366,6.5104,0;.384,6.9434,0;

Duplicates CHEMBL5195318

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195318.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195318.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195318.sdf

Formula	C₂₆H₂₈O₂
MW	372.51
InChIKey	XCBAKPGXWWCWJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.41
logP	6.0527
PSA	29.46
MR	117.196
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.05622
PM7_Total_Energy_ev	-4161.17473
PM7_Electronic_Energy_ev	-36251.71897
PM7_Dipole_Debye	1.91737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	400.95
PM7_COSMO_Volue_cubic_ang	501.1
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	8.964
PM7_Global_Hardness_ev	4.482
PM7_Global_Softness_ev	0.22311468094600626
PM7_Chemical_Potential_ev	-4.453
PM7_Electronigativity_ev	4.453
PM7_Back_Donation_Energy_ev	-1.1205
PM7_Electrophilicity_ev	2.212093819723338
OPENEYE_Name	(~{E},3~{S})-1-(4-benzyloxyphenyl)-7-phenyl-hept-6-en-3-ol
SMILES	c1ccc(cc1)C=CCCC(CCc2ccc(cc2)OCc3ccccc3)O
Canonical_SMILES	O[C@H](CCc1ccc(cc1)OCc1ccccc1)CC/C=C/c1ccccc1
InChI	1/C26H28O2/c27-25(14-8-7-11-22-9-3-1-4-10-22)18-15-23-16-19-26(20-17-23)28-21-24-12-5-2-6-13-24/h1-7,9-13,16-17,19-20,25,27H,8,14-15,18,21H2
InChI_3D	1S/C26H28O2/c27-25(14-8-7-11-22-9-3-1-4-10-22)18-15-23-16-19-26(20-17-23)28-21-24-12-5-2-6-13-24/h1-7,9-13,16-17,19-20,25,27H,8,14-15,18,21H2/b11-7+/t25-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,20,23,7,8,19,9,10,25,21,11,12,24,13,14,22,15,16,17,26,18,27,28/E:(3,4)(5,6)(9,10)(12,13)(16,17)(19,20)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15;w19;s16;s17;s20;s21;s23;s24s25;s26;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:;-4.3391,14.526,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,15.0285,0;-4.342,13.526,0;-.8675,1.5027,0;.8675,1.5027,0;-2.604,14.5259,0;-3.4715,13.0234,0;-1.7335,10.0079,0;.0015,10.0079,0;-1.7335,11.0131,0;.0015,11.0131,0;0,2.0104,0;-.866,9.5104,0;-2.5981,13.5208,0;-.866,11.5208,0;0,3.0104,0;-.866,3.5104,0;-.866,8.5104,0;-1.7321,13.0208,0;-.866,4.5104,0;-.866,7.5104,0;-.866,5.5104,0;-.866,6.5104,0;.134,6.5104,0;-.866,12.5208,0;0,-.5,0;-4.7721,14.776,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4753,15.5285,0;-4.7754,13.2766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1717,14.7772,0;-3.473,12.5234,0;-2.1662,9.7573,0;.4341,9.7573,0;-2.1673,11.2618,0;.4352,11.2618,0;.433,3.2604,0;-1.299,3.2604,0;-.366,8.5104,0;-1.366,8.5104,0;-1.4821,13.4538,0;-1.9821,12.5878,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,7.5104,0;-1.366,7.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.366,6.5104,0;.384,6.9434,0;
Duplicates	CHEMBL5195318
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195318.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195318.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195318.sdf