CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188816 (103100)

Formula C₂₃H₂₈O

MW 320.47

InChIKey WORVHOPVQHCBOM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 54

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 7.42

logP 6.7088

PSA 13.14

MR 104.441

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.12831

PM7_Total_Energy_ev -3498.26843

PM7_Electronic_Energy_ev -29617.15198

PM7_Dipole_Debye 1.06628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 377.48

PM7_COSMO_Volue_cubic_ang 436.12

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 2.44023938167312

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

SMILES c1ccc2c(c1)c(co2)Cc3c(cccc3CCCC)CCCC

Canonical_SMILES CCCCc1cccc(c1Cc1coc2c1cccc2)CCCC

InChI 1/C23H28O/c1-3-5-10-18-12-9-13-19(11-6-4-2)22(18)16-20-17-24-23-15-8-7-14-21(20)23/h7-9,12-15,17H,3-6,10-11,16H2,1-2H3

InChI_3D 1S/C23H28O/c1-3-5-10-18-12-9-13-19(11-6-4-2)22(18)16-20-17-24-23-15-8-7-14-21(20)23/h7-9,12-15,17H,3-6,10-11,16H2,1-2H3

AuxInfo 1/0/N:15,16,20,21,22,23,1,2,3,18,19,5,6,4,7,17,8,10,11,12,9,13,14,24/E:(1,2)(3,4)(5,6)(10,11)(12,13)(18,19)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;s5;d6;d8s9;d10s11;d7s9;;;s12s13;s10;s11;s15;s16;s18s20;s19s21;s8s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;3.9329,-4.1267,0;.868,-.4978,0;4.6042,-3.3855,0;2.9541,-3.9216,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;4.2937,-2.4295,0;2.6435,-2.9655,0;2.6938,-.3125,0;3.3117,-2.2146,0;1.736,1.0058,0;6.9791,.5351,0;-1.2714,-2.1452,0;3.0028,-1.2636,0;4.965,-1.6883,0;1.6648,-2.7605,0;6.3077,-.2061,0;-.2927,-2.3503,0;5.6364,-.9472,0;.6861,-2.5554,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.0874,-4.6022,0;.8677,-.9978,0;5.0932,-3.4902,0;2.6201,-4.2936,0;.868,2.0138,0;3.7858,.5023,0;6.6085,.8707,0;7.3497,.1994,0;7.3148,.9056,0;-1.374,-2.6346,0;-1.1689,-1.6559,0;-1.7608,-2.0427,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.5944,-1.3527,0;5.3356,-2.024,0;1.5623,-3.2498,0;1.7673,-2.2711,0;6.6783,-.5417,0;5.9372,.1296,0;-.1902,-1.8609,0;-.3952,-2.8397,0;5.2658,-.6115,0;6.0069,-1.2829,0;.5835,-3.0448,0;.7886,-2.066,0;

Duplicates ChEBI188816

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188816.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188816.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188816.sdf

Formula	C₂₃H₂₈O
MW	320.47
InChIKey	WORVHOPVQHCBOM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	54
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	7.42
logP	6.7088
PSA	13.14
MR	104.441
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.12831
PM7_Total_Energy_ev	-3498.26843
PM7_Electronic_Energy_ev	-29617.15198
PM7_Dipole_Debye	1.06628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	377.48
PM7_COSMO_Volue_cubic_ang	436.12
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	2.44023938167312
OPENEYE_Name	3-[(2,6-dibutylphenyl)methyl]benzofuran
SMILES	c1ccc2c(c1)c(co2)Cc3c(cccc3CCCC)CCCC
Canonical_SMILES	CCCCc1cccc(c1Cc1coc2c1cccc2)CCCC
InChI	1/C23H28O/c1-3-5-10-18-12-9-13-19(11-6-4-2)22(18)16-20-17-24-23-15-8-7-14-21(20)23/h7-9,12-15,17H,3-6,10-11,16H2,1-2H3
InChI_3D	1S/C23H28O/c1-3-5-10-18-12-9-13-19(11-6-4-2)22(18)16-20-17-24-23-15-8-7-14-21(20)23/h7-9,12-15,17H,3-6,10-11,16H2,1-2H3
AuxInfo	1/0/N:15,16,20,21,22,23,1,2,3,18,19,5,6,4,7,17,8,10,11,12,9,13,14,24/E:(1,2)(3,4)(5,6)(10,11)(12,13)(18,19)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d4;s5;d6;d8s9;d10s11;d7s9;;;s12s13;s10;s11;s15;s16;s18s20;s19s21;s8s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;3.9329,-4.1267,0;.868,-.4978,0;4.6042,-3.3855,0;2.9541,-3.9216,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;4.2937,-2.4295,0;2.6435,-2.9655,0;2.6938,-.3125,0;3.3117,-2.2146,0;1.736,1.0058,0;6.9791,.5351,0;-1.2714,-2.1452,0;3.0028,-1.2636,0;4.965,-1.6883,0;1.6648,-2.7605,0;6.3077,-.2061,0;-.2927,-2.3503,0;5.6364,-.9472,0;.6861,-2.5554,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.0874,-4.6022,0;.8677,-.9978,0;5.0932,-3.4902,0;2.6201,-4.2936,0;.868,2.0138,0;3.7858,.5023,0;6.6085,.8707,0;7.3497,.1994,0;7.3148,.9056,0;-1.374,-2.6346,0;-1.1689,-1.6559,0;-1.7608,-2.0427,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.5944,-1.3527,0;5.3356,-2.024,0;1.5623,-3.2498,0;1.7673,-2.2711,0;6.6783,-.5417,0;5.9372,.1296,0;-.1902,-1.8609,0;-.3952,-2.8397,0;5.2658,-.6115,0;6.0069,-1.2829,0;.5835,-3.0448,0;.7886,-2.066,0;
Duplicates	ChEBI188816
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188816.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188816.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188816.sdf