CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14083_s0 (11805)

Formula C₂₁H₂₄O₄

MW 340.42

InChIKey LCFVJGUPQDGYKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.5677

PSA 43.52

MR 95.546

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.6575

PM7_Total_Energy_ev -4080.97349

PM7_Electronic_Energy_ev -30448.76085

PM7_Dipole_Debye 1.23508

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev 0.103

PM7_COSMO_Area_square_ang 383.12

PM7_COSMO_Volue_cubic_ang 426.41

PM7_Electron_Affinity_ev -0.103

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 8.963

PM7_Global_Hardness_ev 4.4815

PM7_Global_Softness_ev 0.22313957380341404

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -1.120375

PM7_Electrophilicity_ev 2.1389336438692403

OPENEYE_Name (2~{S})-2-[[4-[1-methyl-1-[4-[[(2~{S})-oxiran-2-yl]methoxy]phenyl]ethyl]phenoxy]methyl]oxirane

SMILES c1cc(ccc1C(c2ccc(cc2)OCC3CO3)(C)C)OCC4CO4

Canonical_SMILES CC(c1ccc(cc1)OC[C@H]1OC1)(c1ccc(cc1)OC[C@H]1OC1)C

InChI 1/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3

InChI_3D 1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3/t19-,20-/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,6,7,8,19,20,13,14,9,10,11,12,15,16,21,24,25,22,23/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;;;s15;s16;s9s10s17s18;s13s15;s14s16;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:2.4638,3.3083,0;4.1722,3.0058,0;3.2476,7.7345,0;4.956,7.432,0;2.2886,2.3185,0;3.997,2.016,0;3.4228,8.7243,0;5.1313,8.4218,0;3.4048,3.647,0;4.015,7.0934,0;3.0542,1.6674,0;4.3656,9.073,0;;2.5088,12.2104,0;1,0,0;3.0088,11.3443,0;2.7252,5.5445,0;4.6946,5.1958,0;1.9399,.3413,0;3.7744,10.701,0;3.7099,5.3702,0;.5,.8682,0;3.5107,12.2114,0;2.8799,.6827,0;4.5399,10.0576,0;2.0815,3.6306,0;4.642,3.1772,0;2.7778,7.5631,0;5.3383,7.1097,0;1.8181,2.1493,0;4.3807,1.6955,0;3.0391,9.0448,0;5.6017,8.5911,0;-.0866,-.4924,0;-.47,.1707,0;2.039,12.0392,0;2.4216,12.7027,0;1.0866,-.4924,0;2.6256,11.0231,0;2.638,5.0522,0;2.8124,6.0369,0;2.2329,5.6317,0;4.7818,5.6881,0;4.6074,4.7035,0;5.1869,5.1086,0;1.7693,.8113,0;2.1106,-.1286,0;4.096,11.0838,0;3.4527,10.3182,0;

Duplicates DB14083_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14083_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14083_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14083_s0.sdf

Formula	C₂₁H₂₄O₄
MW	340.42
InChIKey	LCFVJGUPQDGYKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.5677
PSA	43.52
MR	95.546
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.6575
PM7_Total_Energy_ev	-4080.97349
PM7_Electronic_Energy_ev	-30448.76085
PM7_Dipole_Debye	1.23508
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	0.103
PM7_COSMO_Area_square_ang	383.12
PM7_COSMO_Volue_cubic_ang	426.41
PM7_Electron_Affinity_ev	-0.103
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	8.963
PM7_Global_Hardness_ev	4.4815
PM7_Global_Softness_ev	0.22313957380341404
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-1.120375
PM7_Electrophilicity_ev	2.1389336438692403
OPENEYE_Name	(2~{S})-2-[[4-[1-methyl-1-[4-[[(2~{S})-oxiran-2-yl]methoxy]phenyl]ethyl]phenoxy]methyl]oxirane
SMILES	c1cc(ccc1C(c2ccc(cc2)OCC3CO3)(C)C)OCC4CO4
Canonical_SMILES	CC(c1ccc(cc1)OC[C@H]1OC1)(c1ccc(cc1)OC[C@H]1OC1)C
InChI	1/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3
InChI_3D	1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3/t19-,20-/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,6,7,8,19,20,13,14,9,10,11,12,15,16,21,24,25,22,23/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;;;s15;s16;s9s10s17s18;s13s15;s14s16;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:2.4638,3.3083,0;4.1722,3.0058,0;3.2476,7.7345,0;4.956,7.432,0;2.2886,2.3185,0;3.997,2.016,0;3.4228,8.7243,0;5.1313,8.4218,0;3.4048,3.647,0;4.015,7.0934,0;3.0542,1.6674,0;4.3656,9.073,0;;2.5088,12.2104,0;1,0,0;3.0088,11.3443,0;2.7252,5.5445,0;4.6946,5.1958,0;1.9399,.3413,0;3.7744,10.701,0;3.7099,5.3702,0;.5,.8682,0;3.5107,12.2114,0;2.8799,.6827,0;4.5399,10.0576,0;2.0815,3.6306,0;4.642,3.1772,0;2.7778,7.5631,0;5.3383,7.1097,0;1.8181,2.1493,0;4.3807,1.6955,0;3.0391,9.0448,0;5.6017,8.5911,0;-.0866,-.4924,0;-.47,.1707,0;2.039,12.0392,0;2.4216,12.7027,0;1.0866,-.4924,0;2.6256,11.0231,0;2.638,5.0522,0;2.8124,6.0369,0;2.2329,5.6317,0;4.7818,5.6881,0;4.6074,4.7035,0;5.1869,5.1086,0;1.7693,.8113,0;2.1106,-.1286,0;4.096,11.0838,0;3.4527,10.3182,0;
Duplicates	DB14083_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14083_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14083_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14083_s0.sdf