CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3532 (1349)

Formula C₂₀H₂₄O₃

MW 312.41

InChIKey VKLGDLFSGNHXAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.6438

PSA 38.69

MR 92.223

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.28498

PM7_Total_Energy_ev -3666.31019

PM7_Electronic_Energy_ev -27348.62145

PM7_Dipole_Debye 1.79625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev 0.112

PM7_COSMO_Area_square_ang 359.68

PM7_COSMO_Volue_cubic_ang 399.86

PM7_Electron_Affinity_ev -0.112

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 8.939

PM7_Global_Hardness_ev 4.4695

PM7_Global_Softness_ev 0.22373867322966776

PM7_Chemical_Potential_ev -4.3575

PM7_Electronigativity_ev 4.3575

PM7_Back_Donation_Energy_ev -1.117375

PM7_Electrophilicity_ev 2.1241532889584964

OPENEYE_Name 4-[2-[(2~{R},6~{S})-6-(4-methoxyphenyl)tetrahydropyran-2-yl]ethyl]phenol

SMILES c1cc(ccc1C2CCCC(O2)CCc3ccc(cc3)O)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1CCC[C@@H](O1)CCc1ccc(cc1)O

InChI 1/C20H24O3/c1-22-18-13-8-16(9-14-18)20-4-2-3-19(23-20)12-7-15-5-10-17(21)11-6-15/h5-6,8-11,13-14,19-21H,2-4,7,12H2,1H3

InChI_3D 1S/C20H24O3/c1-22-18-13-8-16(9-14-18)20-4-2-3-19(23-20)12-7-15-5-10-17(21)11-6-15/h5-6,8-11,13-14,19-21H,2-4,7,12H2,1H3/t19-,20+/m1/s1

AuxInfo 1/0/N:18,13,15,14,3,4,19,1,2,7,8,20,5,6,10,9,11,12,17,16,22,23,21/E:(5,6)(8,9)(10,11)(13,14)/rA:47cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s7d8;s5d6;;s13;s13;s9s14;s15;;s10;s17s19;s16s17;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:-2.9278,.2541,0;-3.2324,1.9621,0;1.5219,5.7882,0;3.1499,5.1884,0;-3.9173,.0776,0;-4.222,1.7856,0;1.8694,6.7314,0;3.4974,6.1316,0;-2.5903,1.1954,0;2.1639,5.0215,0;2.859,6.9079,0;-4.5695,.8424,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8941,-.2735,0;1.8182,4.0831,0;1.4725,3.1448,0;0,2.0104,0;3.2047,7.8463,0;-5.5539,.6668,0;-2.6051,-.1279,0;-3.0616,2.432,0;1.0293,5.7026,0;3.4693,4.8036,0;-4.086,-.3931,0;-4.543,2.1689,0;1.5484,7.1148,0;3.9904,6.215,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-5.4239,-.4436,0;-6.3643,-.1034,0;-6.0642,-.7437,0;2.2874,3.9103,0;1.349,4.256,0;1.0033,3.3177,0;1.9417,2.9719,0;2.8848,8.2305,0;

Duplicates ChEBI3532

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3532.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3532.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3532.sdf

Formula	C₂₀H₂₄O₃
MW	312.41
InChIKey	VKLGDLFSGNHXAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.6438
PSA	38.69
MR	92.223
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.28498
PM7_Total_Energy_ev	-3666.31019
PM7_Electronic_Energy_ev	-27348.62145
PM7_Dipole_Debye	1.79625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	0.112
PM7_COSMO_Area_square_ang	359.68
PM7_COSMO_Volue_cubic_ang	399.86
PM7_Electron_Affinity_ev	-0.112
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	8.939
PM7_Global_Hardness_ev	4.4695
PM7_Global_Softness_ev	0.22373867322966776
PM7_Chemical_Potential_ev	-4.3575
PM7_Electronigativity_ev	4.3575
PM7_Back_Donation_Energy_ev	-1.117375
PM7_Electrophilicity_ev	2.1241532889584964
OPENEYE_Name	4-[2-[(2~{R},6~{S})-6-(4-methoxyphenyl)tetrahydropyran-2-yl]ethyl]phenol
SMILES	c1cc(ccc1C2CCCC(O2)CCc3ccc(cc3)O)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1CCC[C@@H](O1)CCc1ccc(cc1)O
InChI	1/C20H24O3/c1-22-18-13-8-16(9-14-18)20-4-2-3-19(23-20)12-7-15-5-10-17(21)11-6-15/h5-6,8-11,13-14,19-21H,2-4,7,12H2,1H3
InChI_3D	1S/C20H24O3/c1-22-18-13-8-16(9-14-18)20-4-2-3-19(23-20)12-7-15-5-10-17(21)11-6-15/h5-6,8-11,13-14,19-21H,2-4,7,12H2,1H3/t19-,20+/m1/s1
AuxInfo	1/0/N:18,13,15,14,3,4,19,1,2,7,8,20,5,6,10,9,11,12,17,16,22,23,21/E:(5,6)(8,9)(10,11)(13,14)/rA:47cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s7d8;s5d6;;s13;s13;s9s14;s15;;s10;s17s19;s16s17;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:-2.9278,.2541,0;-3.2324,1.9621,0;1.5219,5.7882,0;3.1499,5.1884,0;-3.9173,.0776,0;-4.222,1.7856,0;1.8694,6.7314,0;3.4974,6.1316,0;-2.5903,1.1954,0;2.1639,5.0215,0;2.859,6.9079,0;-4.5695,.8424,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8941,-.2735,0;1.8182,4.0831,0;1.4725,3.1448,0;0,2.0104,0;3.2047,7.8463,0;-5.5539,.6668,0;-2.6051,-.1279,0;-3.0616,2.432,0;1.0293,5.7026,0;3.4693,4.8036,0;-4.086,-.3931,0;-4.543,2.1689,0;1.5484,7.1148,0;3.9904,6.215,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-5.4239,-.4436,0;-6.3643,-.1034,0;-6.0642,-.7437,0;2.2874,3.9103,0;1.349,4.256,0;1.0033,3.3177,0;1.9417,2.9719,0;2.8848,8.2305,0;
Duplicates	ChEBI3532
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3532.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3532.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3532.sdf