CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182318_s0 (97492)

Formula C₁₉H₂₄O₅

MW 332.4

InChIKey FLLRZSQAKUHACV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 3.1812

PSA 90.15

MR 93.4916

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.82221

PM7_Total_Energy_ev -4134.90589

PM7_Electronic_Energy_ev -31505.13683

PM7_Dipole_Debye 2.36075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.072

PM7_LUMO_Energy_ev -0.215

PM7_COSMO_Area_square_ang 357.9

PM7_COSMO_Volue_cubic_ang 410.07

PM7_Electron_Affinity_ev 0.215

PM7_Ionization_Energy_ev 9.072

PM7_Energy_Gap_ev 8.857

PM7_Global_Hardness_ev 4.4285

PM7_Global_Softness_ev 0.2258100937111889

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -1.107125

PM7_Electrophilicity_ev 2.4344690357909

OPENEYE_Name (2~{S})-1-[2-hydroxy-4-(3-hydroxy-5-methyl-phenoxy)-6-methyl-phenyl]-3-methyl-butane-2,3-diol

SMILES c1c(cc(cc1O)Oc2cc(c(c(c2)O)CC(C(C)(C)O)O)C)C

Canonical_SMILES Cc1cc(Oc2cc(C)c(c(c2)O)C[C@@H](C(O)(C)C)O)cc(c1)O

InChI 1/C19H24O5/c1-11-5-13(20)8-14(6-11)24-15-7-12(2)16(17(21)9-15)10-18(22)19(3,4)23/h5-9,18,20-23H,10H2,1-4H3

InChI_3D 1S/C19H24O5/c1-11-5-13(20)8-14(6-11)24-15-7-12(2)16(17(21)9-15)10-18(22)19(3,4)23/h5-9,18,20-23H,10H2,1-4H3/t18-/m0/s1

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,17,6,7,9,10,11,8,12,18,19,20,21,22,23,24/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;d3;s7;s1d4;d2s4;s3d5;s5d8;s6;s7;;;s8;s17;s15s16s18;s9;s12;s18;s19;s10s11;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;s21;s22;s23;/rC:;-.8675,1.5027,0;-1.517,4.8854,0;.8675,1.5027,0;-2.3868,3.3841,0;-.8675,.4975,0;-2.3809,5.3892,0;-3.2521,4.8879,0;.8675,.4975,0;0,2.0104,0;-1.5155,3.8854,0;-3.2595,3.8828,0;-1.7328,-.0038,0;-2.378,6.3892,0;-5.3398,7.2631,0;-6.7074,6.9031,0;-4.1159,5.3917,0;-4.9798,5.8955,0;-5.8436,6.3993,0;1.7328,-.0038,0;-4.1263,3.384,0;-5.4836,5.0317,0;-6.3474,5.5355,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.0836,5.1348,0;1.3012,1.7514,0;-2.3861,2.8841,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-2.878,6.3907,0;-1.878,6.3878,0;-2.3765,6.8892,0;-4.9079,7.0112,0;-5.7717,7.515,0;-5.0879,7.695,0;-6.4555,7.335,0;-6.9593,6.4712,0;-7.1393,7.155,0;-4.3678,4.9598,0;-3.864,5.8236,0;-4.7278,6.3274,0;2.1662,.2456,0;-4.5589,3.6346,0;-5.2355,4.5976,0;-6.8474,5.5377,0;

Duplicates ChEBI182318_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182318_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182318_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182318_s0.sdf

Formula	C₁₉H₂₄O₅
MW	332.4
InChIKey	FLLRZSQAKUHACV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	3.1812
PSA	90.15
MR	93.4916
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.82221
PM7_Total_Energy_ev	-4134.90589
PM7_Electronic_Energy_ev	-31505.13683
PM7_Dipole_Debye	2.36075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.072
PM7_LUMO_Energy_ev	-0.215
PM7_COSMO_Area_square_ang	357.9
PM7_COSMO_Volue_cubic_ang	410.07
PM7_Electron_Affinity_ev	0.215
PM7_Ionization_Energy_ev	9.072
PM7_Energy_Gap_ev	8.857
PM7_Global_Hardness_ev	4.4285
PM7_Global_Softness_ev	0.2258100937111889
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-1.107125
PM7_Electrophilicity_ev	2.4344690357909
OPENEYE_Name	(2~{S})-1-[2-hydroxy-4-(3-hydroxy-5-methyl-phenoxy)-6-methyl-phenyl]-3-methyl-butane-2,3-diol
SMILES	c1c(cc(cc1O)Oc2cc(c(c(c2)O)CC(C(C)(C)O)O)C)C
Canonical_SMILES	Cc1cc(Oc2cc(C)c(c(c2)O)C[C@@H](C(O)(C)C)O)cc(c1)O
InChI	1/C19H24O5/c1-11-5-13(20)8-14(6-11)24-15-7-12(2)16(17(21)9-15)10-18(22)19(3,4)23/h5-9,18,20-23H,10H2,1-4H3
InChI_3D	1S/C19H24O5/c1-11-5-13(20)8-14(6-11)24-15-7-12(2)16(17(21)9-15)10-18(22)19(3,4)23/h5-9,18,20-23H,10H2,1-4H3/t18-/m0/s1
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,17,6,7,9,10,11,8,12,18,19,20,21,22,23,24/E:(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;d3;s7;s1d4;d2s4;s3d5;s5d8;s6;s7;;;s8;s17;s15s16s18;s9;s12;s18;s19;s10s11;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;s21;s22;s23;/rC:;-.8675,1.5027,0;-1.517,4.8854,0;.8675,1.5027,0;-2.3868,3.3841,0;-.8675,.4975,0;-2.3809,5.3892,0;-3.2521,4.8879,0;.8675,.4975,0;0,2.0104,0;-1.5155,3.8854,0;-3.2595,3.8828,0;-1.7328,-.0038,0;-2.378,6.3892,0;-5.3398,7.2631,0;-6.7074,6.9031,0;-4.1159,5.3917,0;-4.9798,5.8955,0;-5.8436,6.3993,0;1.7328,-.0038,0;-4.1263,3.384,0;-5.4836,5.0317,0;-6.3474,5.5355,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.0836,5.1348,0;1.3012,1.7514,0;-2.3861,2.8841,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-2.878,6.3907,0;-1.878,6.3878,0;-2.3765,6.8892,0;-4.9079,7.0112,0;-5.7717,7.515,0;-5.0879,7.695,0;-6.4555,7.335,0;-6.9593,6.4712,0;-7.1393,7.155,0;-4.3678,4.9598,0;-3.864,5.8236,0;-4.7278,6.3274,0;2.1662,.2456,0;-4.5589,3.6346,0;-5.2355,4.5976,0;-6.8474,5.5377,0;
Duplicates	ChEBI182318_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182318_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182318_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182318_s0.sdf