CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195311 (108445)

Formula C₁₉H₂₂O₂

MW 282.38

InChIKey QRTVMQKFLLKPHM-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 -61.9768

PM7_Total_Energy_ev -3221.41175

PM7_Electronic_Energy_ev -24516.41523

PM7_Dipole_Debye 1.60895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 310.11

PM7_COSMO_Volue_cubic_ang 378.72

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 8.972

PM7_Global_Hardness_ev 4.486

PM7_Global_Softness_ev 0.22291573785109228

PM7_Chemical_Potential_ev -4.357

PM7_Electronigativity_ev 4.357

PM7_Back_Donation_Energy_ev -1.1215

PM7_Electrophilicity_ev 2.11585477039679

OPENEYE_Name 4-(3-methylbut-2-enyl)-5-(2-phenylethyl)benzene-1,3-diol

SMILES c1ccc(cc1)CCc2cc(cc(c2CC=C(C)C)O)O

Canonical_SMILES CC(=CCc1c(CCc2ccccc2)cc(cc1O)O)C

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

AuxInfo 1/0/N:15,16,1,2,3,4,5,13,18,19,17,6,7,14,8,9,11,10,12,20,21/E:(1,2)(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s6d7;s7d10;;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;-.8653,5.5117,0;.0001,7.0156,0;0,2.0104,0;0,5.0104,0;.8698,5.5143,0;-.8697,6.5117,0;.8743,6.5194,0;2.6003,4.5117,0;3.4671,5.0104,0;4.3324,4.5091,0;3.4686,6.0104,0;1.7351,5.013,0;0,3.0104,0;0,4.0104,0;-1.7372,7.0092,0;1.7396,7.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,5.261,0;-.0021,7.5156,0;2.5996,4.0117,0;4.0817,4.0764,0;4.583,4.9417,0;4.765,4.2584,0;3.9686,6.0096,0;2.9686,6.0111,0;3.4694,6.5104,0;1.4844,4.5803,0;1.9857,5.4456,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.7386,7.5092,0;2.1729,6.7713,0;

Duplicates ChEBI195311

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195311.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195311.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195311.sdf

Formula	C₁₉H₂₂O₂
MW	282.38
InChIKey	QRTVMQKFLLKPHM-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	-61.9768
PM7_Total_Energy_ev	-3221.41175
PM7_Electronic_Energy_ev	-24516.41523
PM7_Dipole_Debye	1.60895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	310.11
PM7_COSMO_Volue_cubic_ang	378.72
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	8.972
PM7_Global_Hardness_ev	4.486
PM7_Global_Softness_ev	0.22291573785109228
PM7_Chemical_Potential_ev	-4.357
PM7_Electronigativity_ev	4.357
PM7_Back_Donation_Energy_ev	-1.1215
PM7_Electrophilicity_ev	2.11585477039679
OPENEYE_Name	4-(3-methylbut-2-enyl)-5-(2-phenylethyl)benzene-1,3-diol
SMILES	c1ccc(cc1)CCc2cc(cc(c2CC=C(C)C)O)O
Canonical_SMILES	CC(=CCc1c(CCc2ccccc2)cc(cc1O)O)C
InChI	1/C19H22O2/c1-14(2)8-11-18-16(12-17(20)13-19(18)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)8-11-18-16(12-17(20)13-19(18)21)10-9-15-6-4-3-5-7-15/h3-8,12-13,20-21H,9-11H2,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,13,18,19,17,6,7,14,8,9,11,10,12,20,21/E:(1,2)(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s6d7;s7d10;;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;-.8653,5.5117,0;.0001,7.0156,0;0,2.0104,0;0,5.0104,0;.8698,5.5143,0;-.8697,6.5117,0;.8743,6.5194,0;2.6003,4.5117,0;3.4671,5.0104,0;4.3324,4.5091,0;3.4686,6.0104,0;1.7351,5.013,0;0,3.0104,0;0,4.0104,0;-1.7372,7.0092,0;1.7396,7.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,5.261,0;-.0021,7.5156,0;2.5996,4.0117,0;4.0817,4.0764,0;4.583,4.9417,0;4.765,4.2584,0;3.9686,6.0096,0;2.9686,6.0111,0;3.4694,6.5104,0;1.4844,4.5803,0;1.9857,5.4456,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.7386,7.5092,0;2.1729,6.7713,0;
Duplicates	ChEBI195311
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195311.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195311.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195311.sdf