CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14129 (11828)

Formula C₂₀H₂₄O₄

MW 328.41

InChIKey QDDILOVMGWUNGD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 4.1869

PSA 47.92

MR 94.508

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.10942

PM7_Total_Energy_ev -3960.73387

PM7_Electronic_Energy_ev -31359.01551

PM7_Dipole_Debye 1.86154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev 0.081

PM7_COSMO_Area_square_ang 345.12

PM7_COSMO_Volue_cubic_ang 414.46

PM7_Electron_Affinity_ev -0.081

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 8.689

PM7_Global_Hardness_ev 4.3445

PM7_Global_Softness_ev 0.23017608470479917

PM7_Chemical_Potential_ev -4.2635

PM7_Electronigativity_ev 4.2635

PM7_Back_Donation_Energy_ev -1.086125

PM7_Electrophilicity_ev 2.092005092645874

OPENEYE_Name 4-[(2~{S},3~{R})-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-2-methoxy-phenol

SMILES c1cc2c(cc1CC(C)C(C)Cc3ccc(c(c3)OC)O)OCO2

Canonical_SMILES COc1cc(ccc1O)C[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C

InChI 1/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3

InChI_3D 1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1

AuxInfo 1/0/N:15,14,16,2,1,4,3,18,17,6,5,13,20,19,8,7,11,9,12,10,23,24,21,22/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;;;;;s7;s8;s14s17;s15s18s19;s9s13;s10s13;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s23;/rC:;-5.8431,-3.3902,0;.868,.5079,0;-6.7106,-3.8877,0;.868,-1.5037,0;-4.9757,-4.893,0;0,-1.0058,0;-4.9756,-3.8878,0;1.736,0,0;1.736,-1.0071,0;-6.7107,-4.8929,0;-5.8432,-5.4006,0;3.2858,-.5036,0;-2.8809,-1.5188,0;-2.7438,-3.7507,0;-6.7093,-6.9006,0;-1.5143,-1.8829,0;-4.1103,-3.3866,0;-2.3796,-2.3841,0;-3.245,-2.8854,0;2.6938,.311,0;2.6938,-1.3184,0;-7.5782,-5.3903,0;-5.8432,-6.4006,0;-.4337,.2487,0;-5.8431,-2.8902,0;.868,1.0079,0;-7.1432,-3.637,0;.8677,-2.0037,0;-4.5419,-5.1417,0;3.6573,-.169,0;3.6574,-.8382,0;-3.3135,-1.7694,0;-3.1315,-1.0862,0;-2.4482,-1.2682,0;-2.3111,-3.5001,0;-3.1764,-4.0013,0;-2.4931,-4.1833,0;-6.9593,-6.4676,0;-6.4593,-7.3336,0;-7.1423,-7.1506,0;-1.2637,-2.3156,0;-1.7649,-1.4503,0;-4.3609,-2.9539,0;-3.8597,-3.8192,0;-2.129,-2.8168,0;-3.4956,-2.4527,0;-8.0104,-5.139,0;

Duplicates DB14129

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14129.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14129.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14129.sdf

Formula	C₂₀H₂₄O₄
MW	328.41
InChIKey	QDDILOVMGWUNGD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	4.1869
PSA	47.92
MR	94.508
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.10942
PM7_Total_Energy_ev	-3960.73387
PM7_Electronic_Energy_ev	-31359.01551
PM7_Dipole_Debye	1.86154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	0.081
PM7_COSMO_Area_square_ang	345.12
PM7_COSMO_Volue_cubic_ang	414.46
PM7_Electron_Affinity_ev	-0.081
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	8.689
PM7_Global_Hardness_ev	4.3445
PM7_Global_Softness_ev	0.23017608470479917
PM7_Chemical_Potential_ev	-4.2635
PM7_Electronigativity_ev	4.2635
PM7_Back_Donation_Energy_ev	-1.086125
PM7_Electrophilicity_ev	2.092005092645874
OPENEYE_Name	4-[(2~{S},3~{R})-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-2-methoxy-phenol
SMILES	c1cc2c(cc1CC(C)C(C)Cc3ccc(c(c3)OC)O)OCO2
Canonical_SMILES	COc1cc(ccc1O)C[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C
InChI	1/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3
InChI_3D	1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1
AuxInfo	1/0/N:15,14,16,2,1,4,3,18,17,6,5,13,20,19,8,7,11,9,12,10,23,24,21,22/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s5d9;s4;s6d11;;;;;s7;s8;s14s17;s15s18s19;s9s13;s10s13;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s23;/rC:;-5.8431,-3.3902,0;.868,.5079,0;-6.7106,-3.8877,0;.868,-1.5037,0;-4.9757,-4.893,0;0,-1.0058,0;-4.9756,-3.8878,0;1.736,0,0;1.736,-1.0071,0;-6.7107,-4.8929,0;-5.8432,-5.4006,0;3.2858,-.5036,0;-2.8809,-1.5188,0;-2.7438,-3.7507,0;-6.7093,-6.9006,0;-1.5143,-1.8829,0;-4.1103,-3.3866,0;-2.3796,-2.3841,0;-3.245,-2.8854,0;2.6938,.311,0;2.6938,-1.3184,0;-7.5782,-5.3903,0;-5.8432,-6.4006,0;-.4337,.2487,0;-5.8431,-2.8902,0;.868,1.0079,0;-7.1432,-3.637,0;.8677,-2.0037,0;-4.5419,-5.1417,0;3.6573,-.169,0;3.6574,-.8382,0;-3.3135,-1.7694,0;-3.1315,-1.0862,0;-2.4482,-1.2682,0;-2.3111,-3.5001,0;-3.1764,-4.0013,0;-2.4931,-4.1833,0;-6.9593,-6.4676,0;-6.4593,-7.3336,0;-7.1423,-7.1506,0;-1.2637,-2.3156,0;-1.7649,-1.4503,0;-4.3609,-2.9539,0;-3.8597,-3.8192,0;-2.129,-2.8168,0;-3.4956,-2.4527,0;-8.0104,-5.139,0;
Duplicates	DB14129
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14129.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14129.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14129.sdf