CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39348 (12716)

Formula C₂₅H₂₈O₃

MW 376.49

InChIKey YREQHYQNNWYQCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.31

logP 6.372

PSA 27.69

MR 113.906

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.2214

PM7_Total_Energy_ev -4333.2732

PM7_Electronic_Energy_ev -38188.41508

PM7_Dipole_Debye 2.4005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev 0.101

PM7_COSMO_Area_square_ang 394.84

PM7_COSMO_Volue_cubic_ang 504.27

PM7_Electron_Affinity_ev -0.101

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 8.765

PM7_Global_Hardness_ev 4.3825

PM7_Global_Softness_ev 0.22818026240730177

PM7_Chemical_Potential_ev -4.2815

PM7_Electronigativity_ev 4.2815

PM7_Back_Donation_Energy_ev -1.095625

PM7_Electrophilicity_ev 2.0914138334284083

OPENEYE_Name 1-[1,1-dimethyl-2-[(3-phenoxyphenyl)methoxy]ethyl]-4-ethoxy-benzene

SMILES c1ccc(cc1)Oc2cccc(c2)COCC(c3ccc(cc3)OCC)(C)C

Canonical_SMILES CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C

InChI 1/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3

InChI_3D 1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3

AuxInfo 1/0/N:19,20,21,23,1,2,3,4,5,8,9,10,6,7,11,12,13,22,24,15,14,17,16,18,25,28,27,26/E:(2,3)(6,7)(10,11)(13,14)(15,16)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4;d6;s7;;s6d7;s5d13;d8s9;s11d12;d10s13;;;;s15;s19;;s14s20s21s24;s16s18;s17s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.0181,0;-2.6071,4.5156,0;-7.5923,-.3522,0;-8.4577,1.1516,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.5155,0;-8.4636,-.8536,0;-9.3289,.6502,0;-1.7395,3.013,0;-7.5938,.6478,0;-2.61,3.5156,0;0,2.0104,0;-9.3363,-.3549,0;-.866,3.5104,0;-10.206,-2.8536,0;-5.5782,.6539,0;-6.5757,2.3874,0;-3.4767,3.0168,0;-10.2045,-1.8536,0;-5.2102,2.0193,0;-6.077,1.5206,0;0,3.0104,0;-10.2031,-.8536,0;-4.3435,2.5181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,5.5181,0;-3.0401,4.7656,0;-7.1593,-.6022,0;-8.4562,1.6516,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,4.7668,0;-8.4629,-1.3536,0;-9.7608,.9022,0;-1.7409,2.513,0;-10.706,-2.8529,0;-9.706,-2.8543,0;-10.2067,-3.3536,0;-5.1449,.9032,0;-6.0116,.4045,0;-5.3289,.2205,0;-6.1424,2.6367,0;-7.0091,2.138,0;-6.8251,2.8207,0;-3.2274,2.5835,0;-3.7261,3.4502,0;-9.7045,-1.8543,0;-10.7045,-1.8529,0;-4.9609,1.586,0;-5.4596,2.4527,0;

Duplicates ChEBI39348

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39348.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39348.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39348.sdf

Formula	C₂₅H₂₈O₃
MW	376.49
InChIKey	YREQHYQNNWYQCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.31
logP	6.372
PSA	27.69
MR	113.906
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.2214
PM7_Total_Energy_ev	-4333.2732
PM7_Electronic_Energy_ev	-38188.41508
PM7_Dipole_Debye	2.4005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	0.101
PM7_COSMO_Area_square_ang	394.84
PM7_COSMO_Volue_cubic_ang	504.27
PM7_Electron_Affinity_ev	-0.101
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	8.765
PM7_Global_Hardness_ev	4.3825
PM7_Global_Softness_ev	0.22818026240730177
PM7_Chemical_Potential_ev	-4.2815
PM7_Electronigativity_ev	4.2815
PM7_Back_Donation_Energy_ev	-1.095625
PM7_Electrophilicity_ev	2.0914138334284083
OPENEYE_Name	1-[1,1-dimethyl-2-[(3-phenoxyphenyl)methoxy]ethyl]-4-ethoxy-benzene
SMILES	c1ccc(cc1)Oc2cccc(c2)COCC(c3ccc(cc3)OCC)(C)C
Canonical_SMILES	CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C
InChI	1/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3
InChI_3D	1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3
AuxInfo	1/0/N:19,20,21,23,1,2,3,4,5,8,9,10,6,7,11,12,13,22,24,15,14,17,16,18,25,28,27,26/E:(2,3)(6,7)(10,11)(13,14)(15,16)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4;d6;s7;;s6d7;s5d13;d8s9;s11d12;d10s13;;;;s15;s19;;s14s20s21s24;s16s18;s17s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.0181,0;-2.6071,4.5156,0;-7.5923,-.3522,0;-8.4577,1.1516,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.5155,0;-8.4636,-.8536,0;-9.3289,.6502,0;-1.7395,3.013,0;-7.5938,.6478,0;-2.61,3.5156,0;0,2.0104,0;-9.3363,-.3549,0;-.866,3.5104,0;-10.206,-2.8536,0;-5.5782,.6539,0;-6.5757,2.3874,0;-3.4767,3.0168,0;-10.2045,-1.8536,0;-5.2102,2.0193,0;-6.077,1.5206,0;0,3.0104,0;-10.2031,-.8536,0;-4.3435,2.5181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,5.5181,0;-3.0401,4.7656,0;-7.1593,-.6022,0;-8.4562,1.6516,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,4.7668,0;-8.4629,-1.3536,0;-9.7608,.9022,0;-1.7409,2.513,0;-10.706,-2.8529,0;-9.706,-2.8543,0;-10.2067,-3.3536,0;-5.1449,.9032,0;-6.0116,.4045,0;-5.3289,.2205,0;-6.1424,2.6367,0;-7.0091,2.138,0;-6.8251,2.8207,0;-3.2274,2.5835,0;-3.7261,3.4502,0;-9.7045,-1.8543,0;-10.7045,-1.8529,0;-4.9609,1.586,0;-5.4596,2.4527,0;
Duplicates	ChEBI39348
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39348.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39348.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39348.sdf