CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13830_m2_s0_t0 (11635)

Formula C₁₈H₁₄O₇

MW 342.3

InChIKey CUCUKLJLRRAKFN-FCWDSJERNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 1.4998

PSA 117.97

MR 86.5365

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.4983

PM7_Total_Energy_ev -4467.14653

PM7_Electronic_Energy_ev -32971.53624

PM7_Dipole_Debye 14.34954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.356

PM7_LUMO_Energy_ev 4.873

PM7_COSMO_Area_square_ang 325.64

PM7_COSMO_Volue_cubic_ang 376.61

PM7_Electron_Affinity_ev -4.873

PM7_Ionization_Energy_ev 0.356

PM7_Energy_Gap_ev 5.229

PM7_Global_Hardness_ev 2.6145

PM7_Global_Softness_ev 0.38248231019315354

PM7_Chemical_Potential_ev 2.2585

PM7_Electronigativity_ev -2.2585

PM7_Back_Donation_Energy_ev -0.653625

PM7_Electrophilicity_ev 0.9754871390323198

OPENEYE_Name (8~{R},9~{a}~{S})-4,8-diacetyl-2,9~{a}-dimethyl-7,9-dioxo-dibenzofuran-1,3-diolate

SMILES c1(c(c(c(c2c1OC3=CC(=O)C(C(=O)C23C)C(=O)C)[O-])C)[O-])C(=O)C

Canonical_SMILES CC(=O)[C@@H]1C(=O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O

InChI 1/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/p-2/fC18H14O7/h22-23h/q-2

InChI_3D 1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11-,18-/m1/s1

AuxInfo 1/1/N:15,17,16,18,7,3,12,11,9,8,13,1,2,4,5,6,10,14,24,23,21,19,20,22,25/F:m/rA:39cCCCCCCCCCCCCCCCCCCO-O-OOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;;d7;s7;;s1;;s9s10s12;s2s8s10;s3;s11;s12;s14;s4;s5;d9;d10;d11;d12;s6s8;s7;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:.6786,.7423,0;1.9631,-.4291,0;.3065,-.9587,0;;1.2916,-1.175,0;1.6566,.5296,0;4.2719,.7349,0;3.2835,.528,0;4.9434,-.0258,0;3.631,-1.1862,0;.3754,1.6952,0;6.3537,-1.2451,0;4.6229,-.9863,0;2.9631,-.4326,0;-.3669,-1.698,0;-.6014,1.9091,0;6.7201,-2.1755,0;2.5512,-1.3438,0;-.9769,.2139,0;1.5975,-2.1271,0;5.9234,.1734,0;3.3132,-2.1344,0;1.0491,2.4343,0;6.9762,-.4625,0;2.4666,1.122,0;4.4295,1.2094,0;4.6355,-1.4861,0;-.7365,-1.3613,0;.0028,-2.0347,0;-.7035,-2.0677,0;-.7084,1.4207,0;-.4945,2.3976,0;-1.0899,2.0161,0;6.2549,-2.3587,0;7.1853,-1.9923,0;6.9033,-2.6407,0;3.0068,-1.5498,0;2.0956,-1.1379,0;2.3452,-1.7994,0;

Duplicates DB13830_m2_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13830_m2_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13830_m2_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13830_m2_s0_t0.sdf

Formula	C₁₈H₁₄O₇
MW	342.3
InChIKey	CUCUKLJLRRAKFN-FCWDSJERNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	1.4998
PSA	117.97
MR	86.5365
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.4983
PM7_Total_Energy_ev	-4467.14653
PM7_Electronic_Energy_ev	-32971.53624
PM7_Dipole_Debye	14.34954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.356
PM7_LUMO_Energy_ev	4.873
PM7_COSMO_Area_square_ang	325.64
PM7_COSMO_Volue_cubic_ang	376.61
PM7_Electron_Affinity_ev	-4.873
PM7_Ionization_Energy_ev	0.356
PM7_Energy_Gap_ev	5.229
PM7_Global_Hardness_ev	2.6145
PM7_Global_Softness_ev	0.38248231019315354
PM7_Chemical_Potential_ev	2.2585
PM7_Electronigativity_ev	-2.2585
PM7_Back_Donation_Energy_ev	-0.653625
PM7_Electrophilicity_ev	0.9754871390323198
OPENEYE_Name	(8~{R},9~{a}~{S})-4,8-diacetyl-2,9~{a}-dimethyl-7,9-dioxo-dibenzofuran-1,3-diolate
SMILES	c1(c(c(c(c2c1OC3=CC(=O)C(C(=O)C23C)C(=O)C)[O-])C)[O-])C(=O)C
Canonical_SMILES	CC(=O)[C@@H]1C(=O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O
InChI	1/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/p-2/fC18H14O7/h22-23h/q-2
InChI_3D	1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11-,18-/m1/s1
AuxInfo	1/1/N:15,17,16,18,7,3,12,11,9,8,13,1,2,4,5,6,10,14,24,23,21,19,20,22,25/F:m/rA:39cCCCCCCCCCCCCCCCCCCO-O-OOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;;d7;s7;;s1;;s9s10s12;s2s8s10;s3;s11;s12;s14;s4;s5;d9;d10;d11;d12;s6s8;s7;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:.6786,.7423,0;1.9631,-.4291,0;.3065,-.9587,0;;1.2916,-1.175,0;1.6566,.5296,0;4.2719,.7349,0;3.2835,.528,0;4.9434,-.0258,0;3.631,-1.1862,0;.3754,1.6952,0;6.3537,-1.2451,0;4.6229,-.9863,0;2.9631,-.4326,0;-.3669,-1.698,0;-.6014,1.9091,0;6.7201,-2.1755,0;2.5512,-1.3438,0;-.9769,.2139,0;1.5975,-2.1271,0;5.9234,.1734,0;3.3132,-2.1344,0;1.0491,2.4343,0;6.9762,-.4625,0;2.4666,1.122,0;4.4295,1.2094,0;4.6355,-1.4861,0;-.7365,-1.3613,0;.0028,-2.0347,0;-.7035,-2.0677,0;-.7084,1.4207,0;-.4945,2.3976,0;-1.0899,2.0161,0;6.2549,-2.3587,0;7.1853,-1.9923,0;6.9033,-2.6407,0;3.0068,-1.5498,0;2.0956,-1.1379,0;2.3452,-1.7994,0;
Duplicates	DB13830_m2_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13830_m2_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13830_m2_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13830_m2_s0_t0.sdf