CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34701 (11180)

Formula C₂₀H₂₄O₂

MW 296.41

InChIKey VQOAQMIKPYNCMV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 5.4346

PSA 18.46

MR 94.024

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.77059

PM7_Total_Energy_ev -3370.46582

PM7_Electronic_Energy_ev -25829.19448

PM7_Dipole_Debye 2.83722

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev 0.225

PM7_COSMO_Area_square_ang 337.81

PM7_COSMO_Volue_cubic_ang 391.06

PM7_Electron_Affinity_ev -0.225

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 8.887

PM7_Global_Hardness_ev 4.4435

PM7_Global_Softness_ev 0.22504782266231574

PM7_Chemical_Potential_ev -4.2185

PM7_Electronigativity_ev 4.2185

PM7_Back_Donation_Energy_ev -1.110875

PM7_Electrophilicity_ev 2.0024465230111397

OPENEYE_Name 1-[(~{E})-1-ethyl-2-(4-methoxyphenyl)but-1-enyl]-4-methoxy-benzene

SMILES c1cc(ccc1C(=C(c2ccc(cc2)OC)CC)CC)OC

Canonical_SMILES CC/C(=C(c1ccc(cc1)OC)/CC)/c1ccc(cc1)OC

InChI 1/C20H24O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14H,5-6H2,1-4H3

InChI_3D 1S/C20H24O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14H,5-6H2,1-4H3/b20-19+

AuxInfo 1/0/N:15,16,17,18,19,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,21,22/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/rA:46nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;;;;;s13s15;s14s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.0015,-4.4975,0;-1.7335,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,-5.5027,0;-1.7335,-5.5027,0;;-.866,-4,0;0,2.0104,0;-.866,-6.0104,0;0,-1.75,0;-.866,-2.25,0;1.7321,-2.75,0;-2.5981,-1.25,0;-.866,3.5104,0;0,-7.5104,0;.866,-2.25,0;-1.7321,-1.75,0;0,3.0104,0;-.866,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,-4.2469,0;-2.1662,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,-5.7514,0;-2.1673,-5.7514,0;1.9821,-2.317,0;1.4821,-3.183,0;2.1651,-3,0;-2.8481,-1.683,0;-2.3481,-.817,0;-3.0311,-1,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.25,-7.0774,0;-.25,-7.9434,0;.433,-7.7604,0;1.116,-1.817,0;.616,-2.683,0;-1.4821,-1.317,0;-1.9821,-2.183,0;

Duplicates ChEBI34701

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34701.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34701.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34701.sdf

Formula	C₂₀H₂₄O₂
MW	296.41
InChIKey	VQOAQMIKPYNCMV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	5.4346
PSA	18.46
MR	94.024
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.77059
PM7_Total_Energy_ev	-3370.46582
PM7_Electronic_Energy_ev	-25829.19448
PM7_Dipole_Debye	2.83722
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	0.225
PM7_COSMO_Area_square_ang	337.81
PM7_COSMO_Volue_cubic_ang	391.06
PM7_Electron_Affinity_ev	-0.225
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	8.887
PM7_Global_Hardness_ev	4.4435
PM7_Global_Softness_ev	0.22504782266231574
PM7_Chemical_Potential_ev	-4.2185
PM7_Electronigativity_ev	4.2185
PM7_Back_Donation_Energy_ev	-1.110875
PM7_Electrophilicity_ev	2.0024465230111397
OPENEYE_Name	1-[(~{E})-1-ethyl-2-(4-methoxyphenyl)but-1-enyl]-4-methoxy-benzene
SMILES	c1cc(ccc1C(=C(c2ccc(cc2)OC)CC)CC)OC
Canonical_SMILES	CC/C(=C(c1ccc(cc1)OC)/CC)/c1ccc(cc1)OC
InChI	1/C20H24O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14H,5-6H2,1-4H3
InChI_3D	1S/C20H24O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14H,5-6H2,1-4H3/b20-19+
AuxInfo	1/0/N:15,16,17,18,19,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,21,22/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/rA:46nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;;;;;s13s15;s14s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.0015,-4.4975,0;-1.7335,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,-5.5027,0;-1.7335,-5.5027,0;;-.866,-4,0;0,2.0104,0;-.866,-6.0104,0;0,-1.75,0;-.866,-2.25,0;1.7321,-2.75,0;-2.5981,-1.25,0;-.866,3.5104,0;0,-7.5104,0;.866,-2.25,0;-1.7321,-1.75,0;0,3.0104,0;-.866,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,-4.2469,0;-2.1662,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,-5.7514,0;-2.1673,-5.7514,0;1.9821,-2.317,0;1.4821,-3.183,0;2.1651,-3,0;-2.8481,-1.683,0;-2.3481,-.817,0;-3.0311,-1,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.25,-7.0774,0;-.25,-7.9434,0;.433,-7.7604,0;1.116,-1.817,0;.616,-2.683,0;-1.4821,-1.317,0;-1.9821,-2.183,0;
Duplicates	ChEBI34701
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34701.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34701.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34701.sdf