CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195308 (108442)

Formula C₂₀H₂₄O₂

MW 296.41

InChIKey ADDCNOCQPWDJSR-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 7

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 4.14

logP 4.6947

PSA 29.46

MR 92.937

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.08743

PM7_Total_Energy_ev -3370.82952

PM7_Electronic_Energy_ev -26632.41986

PM7_Dipole_Debye 2.32659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev 0.181

PM7_COSMO_Area_square_ang 328.2

PM7_COSMO_Volue_cubic_ang 406.26

PM7_Electron_Affinity_ev -0.181

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 9.102

PM7_Global_Hardness_ev 4.551

PM7_Global_Softness_ev 0.21973192704900021

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -1.13775

PM7_Electrophilicity_ev 2.098099318831026

OPENEYE_Name 3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethyl)phenol

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

Canonical_SMILES COc1cc(CCc2ccccc2)cc(c1CC=C(C)C)O

InChI 1/C20H24O2/c1-15(2)9-12-18-19(21)13-17(14-20(18)22-3)11-10-16-7-5-4-6-8-16/h4-9,13-14,21H,10-12H2,1-3H3

InChI_3D 1S/C20H24O2/c1-15(2)9-12-18-19(21)13-17(14-20(18)22-3)11-10-16-7-5-4-6-8-16/h4-9,13-14,21H,10-12H2,1-3H3

AuxInfo 1/0/N:15,16,17,1,2,3,4,5,13,19,20,18,6,7,14,8,9,10,11,12,21,22/E:(1,2)(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;d13;s14;s14;;s10s13;s8;s9s19;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2513,3.8757,0;3.2539,2.1406,0;0,2.0104,0;2.75,3.0104,0;4.7552,3.0103,0;4.2513,3.8801,0;4.259,2.1361,0;7.5051,3.0224,0;8.0013,3.8906,0;9.0013,3.895,0;7.4975,4.7544,0;5.7603,1.2723,0;6.5051,3.018,0;0,3.0104,0;1,3.0104,0;4.7488,4.7476,0;4.7603,1.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0006,4.3084,0;3.0032,1.708,0;7.757,2.5905,0;9.0035,3.395,0;8.9991,4.395,0;9.5013,3.8972,0;7.0656,4.5025,0;7.9294,5.0063,0;7.2456,5.1863,0;5.7595,1.7723,0;5.761,.7723,0;6.2603,1.273,0;6.5073,2.518,0;6.5029,3.518,0;0,3.5104,0;-.5,3.0104,0;1,3.5104,0;1,2.5104,0;5.2488,4.749,0;

Duplicates ChEBI195308

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195308.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195308.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195308.sdf

Formula	C₂₀H₂₄O₂
MW	296.41
InChIKey	ADDCNOCQPWDJSR-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	7
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	4.14
logP	4.6947
PSA	29.46
MR	92.937
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.08743
PM7_Total_Energy_ev	-3370.82952
PM7_Electronic_Energy_ev	-26632.41986
PM7_Dipole_Debye	2.32659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	0.181
PM7_COSMO_Area_square_ang	328.2
PM7_COSMO_Volue_cubic_ang	406.26
PM7_Electron_Affinity_ev	-0.181
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	9.102
PM7_Global_Hardness_ev	4.551
PM7_Global_Softness_ev	0.21973192704900021
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-1.13775
PM7_Electrophilicity_ev	2.098099318831026
OPENEYE_Name	3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethyl)phenol
SMILES	c1ccc(cc1)CCc2cc(c(c(c2)OC)CC=C(C)C)O
Canonical_SMILES	COc1cc(CCc2ccccc2)cc(c1CC=C(C)C)O
InChI	1/C20H24O2/c1-15(2)9-12-18-19(21)13-17(14-20(18)22-3)11-10-16-7-5-4-6-8-16/h4-9,13-14,21H,10-12H2,1-3H3
InChI_3D	1S/C20H24O2/c1-15(2)9-12-18-19(21)13-17(14-20(18)22-3)11-10-16-7-5-4-6-8-16/h4-9,13-14,21H,10-12H2,1-3H3
AuxInfo	1/0/N:15,16,17,1,2,3,4,5,13,19,20,18,6,7,14,8,9,10,11,12,21,22/E:(1,2)(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;d13;s14;s14;;s10s13;s8;s9s19;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2513,3.8757,0;3.2539,2.1406,0;0,2.0104,0;2.75,3.0104,0;4.7552,3.0103,0;4.2513,3.8801,0;4.259,2.1361,0;7.5051,3.0224,0;8.0013,3.8906,0;9.0013,3.895,0;7.4975,4.7544,0;5.7603,1.2723,0;6.5051,3.018,0;0,3.0104,0;1,3.0104,0;4.7488,4.7476,0;4.7603,1.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0006,4.3084,0;3.0032,1.708,0;7.757,2.5905,0;9.0035,3.395,0;8.9991,4.395,0;9.5013,3.8972,0;7.0656,4.5025,0;7.9294,5.0063,0;7.2456,5.1863,0;5.7595,1.7723,0;5.761,.7723,0;6.2603,1.273,0;6.5073,2.518,0;6.5029,3.518,0;0,3.5104,0;-.5,3.0104,0;1,3.5104,0;1,2.5104,0;5.2488,4.749,0;
Duplicates	ChEBI195308
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195308.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195308.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195308.sdf