CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08686 (8309)

Formula C₂₀H₂₄O₃

MW 312.41

InChIKey UXCLJNSXDNCIIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 4.5463

PSA 50.44

MR 93.114

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.21974

PM7_Total_Energy_ev -3666.52185

PM7_Electronic_Energy_ev -29965.25918

PM7_Dipole_Debye 4.20222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -0.355

PM7_COSMO_Area_square_ang 323.83

PM7_COSMO_Volue_cubic_ang 393.51

PM7_Electron_Affinity_ev 0.355

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -4.775

PM7_Electronigativity_ev 4.775

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.579256221719457

OPENEYE_Name 4-hydroxy-3-[(1~{S})-1-phenylpropyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

SMILES c1ccc(cc1)C(c2c(c3c(oc2=O)CCCCCC3)O)CC

Canonical_SMILES CC[C@H](c1c(=O)oc2c(c1O)CCCCCC2)c1ccccc1

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

InChI_3D 1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m0/s1

AuxInfo 1/0/N:18,19,16,17,1,2,3,14,15,4,5,12,13,6,20,7,10,8,9,11,23,21,22/E:(6,7)(10,11)/rA:47cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7d8;d7;s8;s7;s10;s12;s13;s14;s15s16;;s18;s6s8s19;d11;s10s11;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s23;/rC:8.954,2.7679,0;8.0874,3.2669,0;8.961,1.7679,0;7.2189,2.7607,0;8.0926,1.2617,0;7.2171,1.7556,0;2.4555,-.0157,0;4.1932,-.0068,0;3.319,.4943,0;2.4608,-1.0213,0;4.1983,-1.0124,0;1.7303,.7145,0;1.7405,-1.7355,0;.7197,.7145,0;.7094,-1.7253,0;;-.0051,-1.0107,0;4.6981,2.6023,0;5.2016,1.7384,0;5.7052,.8744,0;5.0662,-1.5091,0;3.3293,-1.517,0;3.3125,1.4943,0;9.386,3.0197,0;8.0861,3.7669,0;9.3954,1.5203,0;6.7856,3.0102,0;8.0961,.7617,0;1.6014,1.1976,0;2.1639,.9635,0;2.172,-1.9882,0;1.6072,-2.2174,0;.2873,.9655,0;.8497,1.1973,0;.8356,-2.2091,0;.2756,-1.9739,0;-.4835,-.1272,0;-.2482,.434,0;-.2558,-1.4433,0;-.4876,-.8797,0;5.1301,2.8541,0;4.2661,2.3506,0;4.4463,3.0343,0;4.7696,1.4866,0;5.6336,1.9901,0;5.9569,.4424,0;2.8779,1.7415,0;

Duplicates DB08686

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08686.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08686.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08686.sdf

Formula	C₂₀H₂₄O₃
MW	312.41
InChIKey	UXCLJNSXDNCIIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	4.5463
PSA	50.44
MR	93.114
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.21974
PM7_Total_Energy_ev	-3666.52185
PM7_Electronic_Energy_ev	-29965.25918
PM7_Dipole_Debye	4.20222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-0.355
PM7_COSMO_Area_square_ang	323.83
PM7_COSMO_Volue_cubic_ang	393.51
PM7_Electron_Affinity_ev	0.355
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-4.775
PM7_Electronigativity_ev	4.775
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.579256221719457
OPENEYE_Name	4-hydroxy-3-[(1~{S})-1-phenylpropyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILES	c1ccc(cc1)C(c2c(c3c(oc2=O)CCCCCC3)O)CC
Canonical_SMILES	CC[C@H](c1c(=O)oc2c(c1O)CCCCCC2)c1ccccc1
InChI	1/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3
InChI_3D	1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m0/s1
AuxInfo	1/0/N:18,19,16,17,1,2,3,14,15,4,5,12,13,6,20,7,10,8,9,11,23,21,22/E:(6,7)(10,11)/rA:47cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7d8;d7;s8;s7;s10;s12;s13;s14;s15s16;;s18;s6s8s19;d11;s10s11;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s23;/rC:8.954,2.7679,0;8.0874,3.2669,0;8.961,1.7679,0;7.2189,2.7607,0;8.0926,1.2617,0;7.2171,1.7556,0;2.4555,-.0157,0;4.1932,-.0068,0;3.319,.4943,0;2.4608,-1.0213,0;4.1983,-1.0124,0;1.7303,.7145,0;1.7405,-1.7355,0;.7197,.7145,0;.7094,-1.7253,0;;-.0051,-1.0107,0;4.6981,2.6023,0;5.2016,1.7384,0;5.7052,.8744,0;5.0662,-1.5091,0;3.3293,-1.517,0;3.3125,1.4943,0;9.386,3.0197,0;8.0861,3.7669,0;9.3954,1.5203,0;6.7856,3.0102,0;8.0961,.7617,0;1.6014,1.1976,0;2.1639,.9635,0;2.172,-1.9882,0;1.6072,-2.2174,0;.2873,.9655,0;.8497,1.1973,0;.8356,-2.2091,0;.2756,-1.9739,0;-.4835,-.1272,0;-.2482,.434,0;-.2558,-1.4433,0;-.4876,-.8797,0;5.1301,2.8541,0;4.2661,2.3506,0;4.4463,3.0343,0;4.7696,1.4866,0;5.6336,1.9901,0;5.9569,.4424,0;2.8779,1.7415,0;
Duplicates	DB08686
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08686.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08686.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08686.sdf