CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1926 (424)

Formula C₁₉H₂₂O₂

MW 282.38

InChIKey WRBJIPNZGJUCOJ-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 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 4.3917

PSA 40.46

MR 88.468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.47804

PM7_Total_Energy_ev -3221.46283

PM7_Electronic_Energy_ev -23093.45807

PM7_Dipole_Debye 2.07707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev 0.083

PM7_COSMO_Area_square_ang 337.98

PM7_COSMO_Volue_cubic_ang 375.57

PM7_Electron_Affinity_ev -0.083

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 9.076

PM7_Global_Hardness_ev 4.538

PM7_Global_Softness_ev 0.22036139268400176

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -1.1345

PM7_Electrophilicity_ev 2.1867590348171

OPENEYE_Name 2-(3-methylbut-2-enyl)-5-(2-phenylethyl)benzene-1,3-diol

SMILES c1ccc(cc1)CCc2cc(c(c(c2)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)cc(cc1O)CCc1ccccc1)C

InChI 1/C19H22O2/c1-14(2)8-11-17-18(20)12-16(13-19(17)21)10-9-15-6-4-3-5-7-15/h3-8,12-13,20-21H,9-11H2,1-2H3

InChI_3D 1S/C19H22O2/c1-14(2)8-11-17-18(20)12-16(13-19(17)21)10-9-15-6-4-3-5-7-15/h3-8,12-13,20-21H,9-11H2,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,13,18,19,17,6,7,14,8,9,10,11,12,20,21/E:(1,2)(4,5)(6,7)(12,13)(18,19)(20,21)/rA:43nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;d13;s14;s14;s10s13;s8;s9s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2513,4.8757,0;-2.2539,3.1406,0;0,2.0104,0;-1.75,4.0104,0;-3.7552,4.0103,0;-3.2513,4.8801,0;-3.259,3.1361,0;-5.7551,4.0191,0;-6.2513,4.8873,0;-7.2513,4.8917,0;-5.7475,5.7511,0;-4.7551,4.0147,0;0,3.0104,0;0,4.0104,0;-3.7488,5.7476,0;-3.7603,2.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0006,5.3084,0;-2.0032,2.708,0;-6.007,3.5872,0;-7.2535,4.3917,0;-7.2491,5.3917,0;-7.7513,4.8939,0;-5.3156,5.4992,0;-6.1794,6.003,0;-5.4956,6.183,0;-4.7573,3.5147,0;-4.7529,4.5147,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;0,4.5104,0;-4.2488,5.749,0;-3.5109,1.8375,0;

Duplicates ChEBI1926

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1926.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1926.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1926.sdf

Formula	C₁₉H₂₂O₂
MW	282.38
InChIKey	WRBJIPNZGJUCOJ-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	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	4.3917
PSA	40.46
MR	88.468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.47804
PM7_Total_Energy_ev	-3221.46283
PM7_Electronic_Energy_ev	-23093.45807
PM7_Dipole_Debye	2.07707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	0.083
PM7_COSMO_Area_square_ang	337.98
PM7_COSMO_Volue_cubic_ang	375.57
PM7_Electron_Affinity_ev	-0.083
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	9.076
PM7_Global_Hardness_ev	4.538
PM7_Global_Softness_ev	0.22036139268400176
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-1.1345
PM7_Electrophilicity_ev	2.1867590348171
OPENEYE_Name	2-(3-methylbut-2-enyl)-5-(2-phenylethyl)benzene-1,3-diol
SMILES	c1ccc(cc1)CCc2cc(c(c(c2)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)cc(cc1O)CCc1ccccc1)C
InChI	1/C19H22O2/c1-14(2)8-11-17-18(20)12-16(13-19(17)21)10-9-15-6-4-3-5-7-15/h3-8,12-13,20-21H,9-11H2,1-2H3
InChI_3D	1S/C19H22O2/c1-14(2)8-11-17-18(20)12-16(13-19(17)21)10-9-15-6-4-3-5-7-15/h3-8,12-13,20-21H,9-11H2,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,13,18,19,17,6,7,14,8,9,10,11,12,20,21/E:(1,2)(4,5)(6,7)(12,13)(18,19)(20,21)/rA:43nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;d13;s14;s14;s10s13;s8;s9s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2513,4.8757,0;-2.2539,3.1406,0;0,2.0104,0;-1.75,4.0104,0;-3.7552,4.0103,0;-3.2513,4.8801,0;-3.259,3.1361,0;-5.7551,4.0191,0;-6.2513,4.8873,0;-7.2513,4.8917,0;-5.7475,5.7511,0;-4.7551,4.0147,0;0,3.0104,0;0,4.0104,0;-3.7488,5.7476,0;-3.7603,2.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0006,5.3084,0;-2.0032,2.708,0;-6.007,3.5872,0;-7.2535,4.3917,0;-7.2491,5.3917,0;-7.7513,4.8939,0;-5.3156,5.4992,0;-6.1794,6.003,0;-5.4956,6.183,0;-4.7573,3.5147,0;-4.7529,4.5147,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;0,4.5104,0;-4.2488,5.749,0;-3.5109,1.8375,0;
Duplicates	ChEBI1926
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1926.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1926.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1926.sdf