CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109393 (10084)

Formula C₂₅H₃₄O₂

MW 366.54

InChIKey WREHREIPYKSRLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.65

logP 7.2431

PSA 29.46

MR 116.206

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.55862

PM7_Total_Energy_ev -4121.76525

PM7_Electronic_Energy_ev -37323.89212

PM7_Dipole_Debye 1.48879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 421.45

PM7_COSMO_Volue_cubic_ang 490.25

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -4.3305

PM7_Electronigativity_ev 4.3305

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 2.249937642471506

OPENEYE_Name 3-(1,1-dimethylheptyl)-6,6,9-trimethyl-benzo[c]chromen-1-ol

SMILES c1cc(cc-2c1C(Oc3c2c(cc(c3)C(C)(C)CCCCCC)O)(C)C)C

Canonical_SMILES CCCCCCC(c1cc(O)c2c(c1)OC(c1c2cc(C)cc1)(C)C)(C)C

InChI 1/C25H34O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11-12,14-16,26H,7-10,13H2,1-6H3

InChI_3D 1S/C25H34O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11-12,14-16,26H,7-10,13H2,1-6H3

AuxInfo 1/0/N:17,14,18,19,15,16,20,21,22,23,2,1,24,3,5,4,9,10,6,8,12,11,7,25,13,27,26/E:(3,4)(5,6)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d6;s2d3;d4s5;s4d7;d5s7;s8;s9;s13;s13;;;;s17;s20;s21;s22;s23;s10s18s19s24;s11s13;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:-.5031,.8809,0;;-1.5202,-.8698,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-.5086,-.8754,0;-5.0414,.0275,0;-3.5316,.888,0;-3.5356,-.8539,0;-2.0126,1.7601,0;-.0122,-1.7435,0;-2.3111,3.4844,0;-1.0711,2.0971,0;-6.0831,-5.9654,0;-6.0344,1.0344,0;-7.0414,.0414,0;-6.0762,-4.9654,0;-6.0692,-3.9654,0;-6.0622,-2.9655,0;-6.0553,-1.9655,0;-6.0483,-.9655,0;-6.0414,.0345,0;-3.0211,1.761,0;-3.0392,-1.722,0;-.2525,1.3136,0;.5,-.0019,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;.4219,-1.4953,0;-.4462,-1.9917,0;.236,-2.1775,0;-2.8038,3.3992,0;-1.8185,3.5697,0;-2.3964,3.9771,0;-1.2396,2.5679,0;-.9026,1.6264,0;-.6003,2.2656,0;-5.5831,-5.9689,0;-6.5831,-5.9619,0;-6.0866,-6.4654,0;-6.5344,1.0379,0;-5.5344,1.031,0;-6.0309,1.5344,0;-7.0448,-.4586,0;-7.0379,.5414,0;-7.5413,.0449,0;-6.5761,-4.9619,0;-5.5762,-4.9689,0;-6.5692,-3.962,0;-5.5692,-3.9689,0;-6.5622,-2.962,0;-5.5623,-2.9689,0;-6.5553,-1.962,0;-5.5553,-1.969,0;-6.5483,-.962,0;-5.5483,-.969,0;-3.291,-2.154,0;

Duplicates CHEMBL109393

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109393.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109393.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109393.sdf

Formula	C₂₅H₃₄O₂
MW	366.54
InChIKey	WREHREIPYKSRLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.65
logP	7.2431
PSA	29.46
MR	116.206
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.55862
PM7_Total_Energy_ev	-4121.76525
PM7_Electronic_Energy_ev	-37323.89212
PM7_Dipole_Debye	1.48879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	421.45
PM7_COSMO_Volue_cubic_ang	490.25
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-4.3305
PM7_Electronigativity_ev	4.3305
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	2.249937642471506
OPENEYE_Name	3-(1,1-dimethylheptyl)-6,6,9-trimethyl-benzo[c]chromen-1-ol
SMILES	c1cc(cc-2c1C(Oc3c2c(cc(c3)C(C)(C)CCCCCC)O)(C)C)C
Canonical_SMILES	CCCCCCC(c1cc(O)c2c(c1)OC(c1c2cc(C)cc1)(C)C)(C)C
InChI	1/C25H34O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11-12,14-16,26H,7-10,13H2,1-6H3
InChI_3D	1S/C25H34O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11-12,14-16,26H,7-10,13H2,1-6H3
AuxInfo	1/0/N:17,14,18,19,15,16,20,21,22,23,2,1,24,3,5,4,9,10,6,8,12,11,7,25,13,27,26/E:(3,4)(5,6)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d6;s2d3;d4s5;s4d7;d5s7;s8;s9;s13;s13;;;;s17;s20;s21;s22;s23;s10s18s19s24;s11s13;s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:-.5031,.8809,0;;-1.5202,-.8698,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-.5086,-.8754,0;-5.0414,.0275,0;-3.5316,.888,0;-3.5356,-.8539,0;-2.0126,1.7601,0;-.0122,-1.7435,0;-2.3111,3.4844,0;-1.0711,2.0971,0;-6.0831,-5.9654,0;-6.0344,1.0344,0;-7.0414,.0414,0;-6.0762,-4.9654,0;-6.0692,-3.9654,0;-6.0622,-2.9655,0;-6.0553,-1.9655,0;-6.0483,-.9655,0;-6.0414,.0345,0;-3.0211,1.761,0;-3.0392,-1.722,0;-.2525,1.3136,0;.5,-.0019,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;.4219,-1.4953,0;-.4462,-1.9917,0;.236,-2.1775,0;-2.8038,3.3992,0;-1.8185,3.5697,0;-2.3964,3.9771,0;-1.2396,2.5679,0;-.9026,1.6264,0;-.6003,2.2656,0;-5.5831,-5.9689,0;-6.5831,-5.9619,0;-6.0866,-6.4654,0;-6.5344,1.0379,0;-5.5344,1.031,0;-6.0309,1.5344,0;-7.0448,-.4586,0;-7.0379,.5414,0;-7.5413,.0449,0;-6.5761,-4.9619,0;-5.5762,-4.9689,0;-6.5692,-3.962,0;-5.5692,-3.9689,0;-6.5622,-2.962,0;-5.5623,-2.9689,0;-6.5553,-1.962,0;-5.5553,-1.969,0;-6.5483,-.962,0;-5.5483,-.969,0;-3.291,-2.154,0;
Duplicates	CHEMBL109393
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109393.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109393.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109393.sdf