CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09350 (8969)

Formula C₁₉H₃₀O₅

MW 338.44

InChIKey FIPWRIJSWJWJAI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 3.7177

PSA 46.15

MR 93.762

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.95009

PM7_Total_Energy_ev -4213.83544

PM7_Electronic_Energy_ev -33290.94813

PM7_Dipole_Debye 2.93271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev 0.17

PM7_COSMO_Area_square_ang 384.45

PM7_COSMO_Volue_cubic_ang 446.87

PM7_Electron_Affinity_ev -0.17

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -4.156

PM7_Electronigativity_ev 4.156

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 1.9963402681460933

OPENEYE_Name 5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole

SMILES c1c(c(cc2c1OCO2)COCCOCCOCCCC)CCC

Canonical_SMILES CCCCOCCOCCOCc1cc2OCOc2cc1CCC

InChI 1/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3

InChI_3D 1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3

AuxInfo 1/0/N:9,8,13,12,14,10,15,18,19,17,16,1,2,11,7,3,4,5,6,23,24,22,20,21/rA:54nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;s3;s4;s8s10;s9;s13;s14;;s16;;s18;s5s7;s6s7;s11s16;s15s18;s17s19;s1;s2;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-2.6024,1.4924,0;-10.3839,-7.0204,0;-.8675,.4975,0;-.8653,-1.507,0;-1.735,.995,0;-9.5186,-6.5191,0;-8.6532,-6.0179,0;-7.7879,-5.5167,0;-2.596,-2.5094,0;-3.4613,-3.0107,0;-6.0573,-4.5143,0;-5.1919,-4.0131,0;2.6938,.311,0;2.6938,-1.3184,0;-1.7306,-2.0082,0;-6.9226,-5.0155,0;-4.3266,-3.5119,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.8512,1.0587,0;-2.3537,1.9262,0;-3.0362,1.7412,0;-10.6345,-6.5877,0;-10.1333,-7.453,0;-10.8165,-7.271,0;-1.1162,.0637,0;-.6187,.9312,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.9837,.5612,0;-1.4862,1.4287,0;-9.268,-6.9518,0;-9.7692,-6.0865,0;-8.4026,-6.4506,0;-8.9038,-5.5853,0;-7.5373,-5.9494,0;-8.0385,-5.0841,0;-2.8466,-2.0768,0;-2.3454,-2.9421,0;-3.2107,-3.4433,0;-3.7119,-2.578,0;-5.8067,-4.947,0;-6.3079,-4.0816,0;-5.4425,-3.5804,0;-4.9413,-4.4457,0;

Duplicates DB09350

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09350.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09350.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09350.sdf

Formula	C₁₉H₃₀O₅
MW	338.44
InChIKey	FIPWRIJSWJWJAI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	3.7177
PSA	46.15
MR	93.762
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.95009
PM7_Total_Energy_ev	-4213.83544
PM7_Electronic_Energy_ev	-33290.94813
PM7_Dipole_Debye	2.93271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	0.17
PM7_COSMO_Area_square_ang	384.45
PM7_COSMO_Volue_cubic_ang	446.87
PM7_Electron_Affinity_ev	-0.17
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-4.156
PM7_Electronigativity_ev	4.156
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	1.9963402681460933
OPENEYE_Name	5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole
SMILES	c1c(c(cc2c1OCO2)COCCOCCOCCCC)CCC
Canonical_SMILES	CCCCOCCOCCOCc1cc2OCOc2cc1CCC
InChI	1/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3
InChI_3D	1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3
AuxInfo	1/0/N:9,8,13,12,14,10,15,18,19,17,16,1,2,11,7,3,4,5,6,23,24,22,20,21/rA:54nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;s3;s4;s8s10;s9;s13;s14;;s16;;s18;s5s7;s6s7;s11s16;s15s18;s17s19;s1;s2;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-2.6024,1.4924,0;-10.3839,-7.0204,0;-.8675,.4975,0;-.8653,-1.507,0;-1.735,.995,0;-9.5186,-6.5191,0;-8.6532,-6.0179,0;-7.7879,-5.5167,0;-2.596,-2.5094,0;-3.4613,-3.0107,0;-6.0573,-4.5143,0;-5.1919,-4.0131,0;2.6938,.311,0;2.6938,-1.3184,0;-1.7306,-2.0082,0;-6.9226,-5.0155,0;-4.3266,-3.5119,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-2.8512,1.0587,0;-2.3537,1.9262,0;-3.0362,1.7412,0;-10.6345,-6.5877,0;-10.1333,-7.453,0;-10.8165,-7.271,0;-1.1162,.0637,0;-.6187,.9312,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.9837,.5612,0;-1.4862,1.4287,0;-9.268,-6.9518,0;-9.7692,-6.0865,0;-8.4026,-6.4506,0;-8.9038,-5.5853,0;-7.5373,-5.9494,0;-8.0385,-5.0841,0;-2.8466,-2.0768,0;-2.3454,-2.9421,0;-3.2107,-3.4433,0;-3.7119,-2.578,0;-5.8067,-4.947,0;-6.3079,-4.0816,0;-5.4425,-3.5804,0;-4.9413,-4.4457,0;
Duplicates	DB09350
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09350.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09350.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09350.sdf