CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34702 (11181)

Formula C₁₉H₂₂O₂

MW 282.38

InChIKey CKMDPZMWUZDKAI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.36

logP 5.1316

PSA 29.46

MR 89.555

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.35142

PM7_Total_Energy_ev -3220.97383

PM7_Electronic_Energy_ev -23982.75667

PM7_Dipole_Debye 2.90447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev 0.072

PM7_COSMO_Area_square_ang 318.24

PM7_COSMO_Volue_cubic_ang 369.48

PM7_Electron_Affinity_ev -0.072

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -4.347

PM7_Electronigativity_ev 4.347

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 2.1380865580448063

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

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

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

InChI 1/C19H22O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,20H,4-5H2,1-3H3

InChI_3D 1S/C19H22O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,20H,4-5H2,1-3H3/b19-18+

AuxInfo 1/0/N:15,16,17,18,19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,20,21/E:(6,7)(8,9)(10,11)(12,13)/rA:43nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;;;;s13s15;s14s16;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;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;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;.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;-.433,3.2604,0;

Duplicates ChEBI34702

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34702.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34702.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34702.sdf

Formula	C₁₉H₂₂O₂
MW	282.38
InChIKey	CKMDPZMWUZDKAI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.36
logP	5.1316
PSA	29.46
MR	89.555
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.35142
PM7_Total_Energy_ev	-3220.97383
PM7_Electronic_Energy_ev	-23982.75667
PM7_Dipole_Debye	2.90447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	0.072
PM7_COSMO_Area_square_ang	318.24
PM7_COSMO_Volue_cubic_ang	369.48
PM7_Electron_Affinity_ev	-0.072
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-4.347
PM7_Electronigativity_ev	4.347
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	2.1380865580448063
OPENEYE_Name	4-[(~{E})-1-ethyl-2-(4-methoxyphenyl)but-1-enyl]phenol
SMILES	c1cc(ccc1C(=C(c2ccc(cc2)OC)CC)CC)O
Canonical_SMILES	CC/C(=C(c1ccc(cc1)O)/CC)/c1ccc(cc1)OC
InChI	1/C19H22O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,20H,4-5H2,1-3H3
InChI_3D	1S/C19H22O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,20H,4-5H2,1-3H3/b19-18+
AuxInfo	1/0/N:15,16,17,18,19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,20,21/E:(6,7)(8,9)(10,11)(12,13)/rA:43nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;;;;s13s15;s14s16;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;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;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;.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;-.433,3.2604,0;
Duplicates	ChEBI34702
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34702.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34702.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34702.sdf