CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188728 (103026)

Formula C₂₄H₃₀O

MW 334.5

InChIKey TVRYCHOXOYEKCV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.72

logP 7.0172

PSA 13.14

MR 109.407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.25008

PM7_Total_Energy_ev -3648.38744

PM7_Electronic_Energy_ev -31759.70603

PM7_Dipole_Debye 1.45314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 394.83

PM7_COSMO_Volue_cubic_ang 457.63

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.508

PM7_Electronigativity_ev 4.508

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.3868996946206247

OPENEYE_Name 3-[(2,6-dibutylphenyl)methyl]-5-methyl-benzofuran

SMILES c1cc(c(c(c1)CCCC)Cc2coc3c2cc(cc3)C)CCCC

Canonical_SMILES CCCCc1cccc(c1Cc1coc2c1cc(C)cc2)CCCC

InChI 1/C24H30O/c1-4-6-9-19-11-8-12-20(10-7-5-2)22(19)16-21-17-25-24-14-13-18(3)15-23(21)24/h8,11-15,17H,4-7,9-10,16H2,1-3H3

InChI_3D 1S/C24H30O/c1-4-6-9-19-11-8-12-20(10-7-5-2)22(19)16-21-17-25-24-14-13-18(3)15-23(21)24/h8,11-15,17H,4-7,9-10,16H2,1-3H3

AuxInfo 1/0/N:16,17,15,21,22,23,24,1,19,20,2,3,4,5,6,18,7,9,10,11,12,13,8,14,25/E:(1,2)(4,5)(6,7)(9,10)(11,12)(19,20)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s4d6;s2;d3;d7s8;d10s11;s5d8;s9;;;s12s13;s10;s11;s16;s17;s19s21;s20s22;s7s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.1646,-4.84,0;3.1859,-4.6349,0;4.836,-4.0988,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.8753,-3.6788,0;4.5254,-3.1428,0;2.6938,-.3125,0;3.5435,-2.9279,0;1.736,1.0058,0;-.8653,-.5013,0;-1.0397,-2.8585,0;7.2108,-.1782,0;3.2345,-1.9769,0;1.8965,-3.4738,0;5.1967,-2.4016,0;-.061,-3.0636,0;6.5395,-.9194,0;.9178,-3.2687,0;5.8681,-1.6605,0;2.6938,1.3169,0;4.3191,-5.3155,0;2.8518,-5.0069,0;5.3249,-4.2035,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;-.9372,-2.3692,0;-1.1422,-3.3479,0;-1.5291,-2.756,0;6.8402,.1574,0;7.5814,-.5139,0;7.5465,.1923,0;2.759,-2.1314,0;3.71,-1.8224,0;1.794,-3.9631,0;1.9991,-2.9844,0;4.8262,-2.066,0;5.5673,-2.7373,0;-.1635,-3.553,0;.0416,-2.5742,0;6.91,-1.2551,0;6.1689,-.5837,0;1.0203,-2.7793,0;.8152,-3.7581,0;5.4975,-1.3248,0;6.2387,-1.9962,0;

Duplicates ChEBI188728

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188728.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188728.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188728.sdf

Formula	C₂₄H₃₀O
MW	334.5
InChIKey	TVRYCHOXOYEKCV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.72
logP	7.0172
PSA	13.14
MR	109.407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.25008
PM7_Total_Energy_ev	-3648.38744
PM7_Electronic_Energy_ev	-31759.70603
PM7_Dipole_Debye	1.45314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	394.83
PM7_COSMO_Volue_cubic_ang	457.63
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.508
PM7_Electronigativity_ev	4.508
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.3868996946206247
OPENEYE_Name	3-[(2,6-dibutylphenyl)methyl]-5-methyl-benzofuran
SMILES	c1cc(c(c(c1)CCCC)Cc2coc3c2cc(cc3)C)CCCC
Canonical_SMILES	CCCCc1cccc(c1Cc1coc2c1cc(C)cc2)CCCC
InChI	1/C24H30O/c1-4-6-9-19-11-8-12-20(10-7-5-2)22(19)16-21-17-25-24-14-13-18(3)15-23(21)24/h8,11-15,17H,4-7,9-10,16H2,1-3H3
InChI_3D	1S/C24H30O/c1-4-6-9-19-11-8-12-20(10-7-5-2)22(19)16-21-17-25-24-14-13-18(3)15-23(21)24/h8,11-15,17H,4-7,9-10,16H2,1-3H3
AuxInfo	1/0/N:16,17,15,21,22,23,24,1,19,20,2,3,4,5,6,18,7,9,10,11,12,13,8,14,25/E:(1,2)(4,5)(6,7)(9,10)(11,12)(19,20)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s4d6;s2;d3;d7s8;d10s11;s5d8;s9;;;s12s13;s10;s11;s16;s17;s19s21;s20s22;s7s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.1646,-4.84,0;3.1859,-4.6349,0;4.836,-4.0988,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.8753,-3.6788,0;4.5254,-3.1428,0;2.6938,-.3125,0;3.5435,-2.9279,0;1.736,1.0058,0;-.8653,-.5013,0;-1.0397,-2.8585,0;7.2108,-.1782,0;3.2345,-1.9769,0;1.8965,-3.4738,0;5.1967,-2.4016,0;-.061,-3.0636,0;6.5395,-.9194,0;.9178,-3.2687,0;5.8681,-1.6605,0;2.6938,1.3169,0;4.3191,-5.3155,0;2.8518,-5.0069,0;5.3249,-4.2035,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;-.9372,-2.3692,0;-1.1422,-3.3479,0;-1.5291,-2.756,0;6.8402,.1574,0;7.5814,-.5139,0;7.5465,.1923,0;2.759,-2.1314,0;3.71,-1.8224,0;1.794,-3.9631,0;1.9991,-2.9844,0;4.8262,-2.066,0;5.5673,-2.7373,0;-.1635,-3.553,0;.0416,-2.5742,0;6.91,-1.2551,0;6.1689,-.5837,0;1.0203,-2.7793,0;.8152,-3.7581,0;5.4975,-1.3248,0;6.2387,-1.9962,0;
Duplicates	ChEBI188728
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188728.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188728.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188728.sdf