CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16014 (12730)

Formula C₁₉H₁₈O₉

MW 390.35

InChIKey KXMTXZACPVCDMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.1071

PSA 101.91

MR 94.3953

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.07134

PM7_Total_Energy_ev -5231.30683

PM7_Electronic_Energy_ev -42084.28995

PM7_Dipole_Debye 2.83538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 358.59

PM7_COSMO_Volue_cubic_ang 420.08

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -4.547

PM7_Electronigativity_ev 4.547

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 2.596735619191158

OPENEYE_Name methyl 4-[5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate

SMILES c1c(c(c2c(c1OC)OCO2)c3c(cc(c4c3OCO4)OC)CO)C(=O)OC

Canonical_SMILES COC(=O)c1cc(OC)c2c(c1c1c(CO)cc(c3c1OCO3)OC)OCO2

InChI 1/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3

InChI_3D 1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3

AuxInfo 1/0/N:17,16,18,2,1,19,15,14,6,5,12,11,4,3,10,9,8,7,13,25,20,27,26,28,24,23,22,21/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;d3;d4;s7;s8;s1d9;s2d10;s5;;;;;;s6;d13;s7s14;s8s15;s9s14;s10s15;s19;s11s16;s12s17;s13s18;s1;s2;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s25;/rC:;1.735,-4.7574,0;.868,-1.5037,0;.867,-3.2537,0;0,-1.0058,0;1.735,-3.7516,0;1.736,-1.0071,0;-.001,-3.7503,0;1.736,0,0;-.001,-4.7574,0;.868,.5079,0;.867,-5.2653,0;-.8653,-1.507,0;3.2858,-.5036,0;-1.5508,-4.2538,0;1.734,2.0079,0;.001,-6.7653,0;-2.5974,-1.5094,0;2.6003,-3.2504,0;-.8639,-2.507,0;2.6938,-1.3184,0;-.9588,-3.439,0;2.6938,.311,0;-.9588,-5.0684,0;3.4657,-2.7492,0;.868,1.5079,0;.867,-6.2653,0;-1.732,-1.0082,0;-.4337,.2487,0;2.1688,-5.0061,0;3.6573,-.169,0;3.6574,-.8382,0;-1.9223,-4.5884,0;-1.9224,-3.9192,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-.249,-6.3323,0;.251,-7.1983,0;-.432,-7.0153,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;-3.03,-1.76,0;2.8509,-3.683,0;2.3497,-2.8177,0;3.899,-2.9986,0;

Duplicates DB16014

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16014.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16014.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16014.sdf

Formula	C₁₉H₁₈O₉
MW	390.35
InChIKey	KXMTXZACPVCDMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.1071
PSA	101.91
MR	94.3953
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.07134
PM7_Total_Energy_ev	-5231.30683
PM7_Electronic_Energy_ev	-42084.28995
PM7_Dipole_Debye	2.83538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	358.59
PM7_COSMO_Volue_cubic_ang	420.08
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-4.547
PM7_Electronigativity_ev	4.547
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	2.596735619191158
OPENEYE_Name	methyl 4-[5-(hydroxymethyl)-7-methoxy-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylate
SMILES	c1c(c(c2c(c1OC)OCO2)c3c(cc(c4c3OCO4)OC)CO)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(OC)c2c(c1c1c(CO)cc(c3c1OCO3)OC)OCO2
InChI	1/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3
InChI_3D	1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3
AuxInfo	1/0/N:17,16,18,2,1,19,15,14,6,5,12,11,4,3,10,9,8,7,13,25,20,27,26,28,24,23,22,21/rA:46nCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;d3;d4;s7;s8;s1d9;s2d10;s5;;;;;;s6;d13;s7s14;s8s15;s9s14;s10s15;s19;s11s16;s12s17;s13s18;s1;s2;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s25;/rC:;1.735,-4.7574,0;.868,-1.5037,0;.867,-3.2537,0;0,-1.0058,0;1.735,-3.7516,0;1.736,-1.0071,0;-.001,-3.7503,0;1.736,0,0;-.001,-4.7574,0;.868,.5079,0;.867,-5.2653,0;-.8653,-1.507,0;3.2858,-.5036,0;-1.5508,-4.2538,0;1.734,2.0079,0;.001,-6.7653,0;-2.5974,-1.5094,0;2.6003,-3.2504,0;-.8639,-2.507,0;2.6938,-1.3184,0;-.9588,-3.439,0;2.6938,.311,0;-.9588,-5.0684,0;3.4657,-2.7492,0;.868,1.5079,0;.867,-6.2653,0;-1.732,-1.0082,0;-.4337,.2487,0;2.1688,-5.0061,0;3.6573,-.169,0;3.6574,-.8382,0;-1.9223,-4.5884,0;-1.9224,-3.9192,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-.249,-6.3323,0;.251,-7.1983,0;-.432,-7.0153,0;-2.848,-1.0768,0;-2.3468,-1.9421,0;-3.03,-1.76,0;2.8509,-3.683,0;2.3497,-2.8177,0;3.899,-2.9986,0;
Duplicates	DB16014
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16014.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16014.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16014.sdf