CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12223 (9970)

Formula C₁₂H₁₈O₄

MW 226.27

InChIKey XBRWELTXMQSEIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 1.9832

PSA 52.6

MR 59.78

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.99839

PM7_Total_Energy_ev -2895.53741

PM7_Electronic_Energy_ev -17180.31413

PM7_Dipole_Debye 3.54357

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 285.4

PM7_COSMO_Volue_cubic_ang 287

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 2.741898426150121

OPENEYE_Name 3,4-dibutoxycyclobut-3-ene-1,2-dione

SMILES c1(c(c(=O)c1=O)OCCCC)OCCCC

Canonical_SMILES CCCCOC1=C(C(=O)C1=O)OCCCC

InChI 1/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3

InChI_3D 1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3

AuxInfo 1/0/N:5,6,7,8,9,10,11,12,3,4,1,2,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2s3;;;s5;s6;s7;s8;s9;s10;d3;d4;s1s11;s2s12;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;0,1,0;1,0,0;1,1,0;.3282,-4.5708,0;-4.5708,.6718,0;.0693,-3.6049,0;-3.6049,.9306,0;-.1895,-2.639,0;-2.639,1.1895,0;-.4483,-1.673,0;-1.673,1.4483,0;1.7071,-.7071,0;1.7071,1.7071,0;-.7071,-.7071,0;-.7071,1.7071,0;-.1548,-4.7002,0;.8111,-4.4414,0;.4576,-5.0538,0;-4.4414,.1889,0;-4.7002,1.1548,0;-5.0538,.5424,0;-.4136,-3.7343,0;.5523,-3.4755,0;-3.7343,1.4136,0;-3.4755,.4477,0;-.6724,-2.7684,0;.2935,-2.5095,0;-2.7684,1.6724,0;-2.5095,.7065,0;-.9313,-1.8024,0;.0347,-1.5436,0;-1.8024,1.9313,0;-1.5436,.9653,0;

Duplicates DB12223

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12223.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12223.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12223.sdf

Formula	C₁₂H₁₈O₄
MW	226.27
InChIKey	XBRWELTXMQSEIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	1.9832
PSA	52.6
MR	59.78
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.99839
PM7_Total_Energy_ev	-2895.53741
PM7_Electronic_Energy_ev	-17180.31413
PM7_Dipole_Debye	3.54357
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	285.4
PM7_COSMO_Volue_cubic_ang	287
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	2.741898426150121
OPENEYE_Name	3,4-dibutoxycyclobut-3-ene-1,2-dione
SMILES	c1(c(c(=O)c1=O)OCCCC)OCCCC
Canonical_SMILES	CCCCOC1=C(C(=O)C1=O)OCCCC
InChI	1/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3
InChI_3D	1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3
AuxInfo	1/0/N:5,6,7,8,9,10,11,12,3,4,1,2,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2s3;;;s5;s6;s7;s8;s9;s10;d3;d4;s1s11;s2s12;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;0,1,0;1,0,0;1,1,0;.3282,-4.5708,0;-4.5708,.6718,0;.0693,-3.6049,0;-3.6049,.9306,0;-.1895,-2.639,0;-2.639,1.1895,0;-.4483,-1.673,0;-1.673,1.4483,0;1.7071,-.7071,0;1.7071,1.7071,0;-.7071,-.7071,0;-.7071,1.7071,0;-.1548,-4.7002,0;.8111,-4.4414,0;.4576,-5.0538,0;-4.4414,.1889,0;-4.7002,1.1548,0;-5.0538,.5424,0;-.4136,-3.7343,0;.5523,-3.4755,0;-3.7343,1.4136,0;-3.4755,.4477,0;-.6724,-2.7684,0;.2935,-2.5095,0;-2.7684,1.6724,0;-2.5095,.7065,0;-.9313,-1.8024,0;.0347,-1.5436,0;-1.8024,1.9313,0;-1.5436,.9653,0;
Duplicates	DB12223
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12223.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12223.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12223.sdf