CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13830_m2_s0_t1 (11636)

Formula C₁₈H₁₅O₇

MW 343.31

InChIKey WEYVVCKOOFYHRW-IHOLPRPNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 2.1266

PSA 121.13

MR 87.4343

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.37197

PM7_Total_Energy_ev -4482.49973

PM7_Electronic_Energy_ev -33472.04135

PM7_Dipole_Debye 9.95163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.363

PM7_LUMO_Energy_ev 2.168

PM7_COSMO_Area_square_ang 323.36

PM7_COSMO_Volue_cubic_ang 375.77

PM7_Electron_Affinity_ev -2.168

PM7_Ionization_Energy_ev 5.363

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -1.5975

PM7_Electronigativity_ev 1.5975

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 0.3388668503518789

OPENEYE_Name (9~{b}~{S})-2,6-diacetyl-7,9-dihydroxy-8,9~{b}-dimethyl-1-oxo-dibenzofuran-3-olate

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

Canonical_SMILES CC(=O)C1=C(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/h5,21-23H,1-4H3/p-1/fC18H15O7/h21h/q-1

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/h5,21-23H,1-4H3/t18-/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:40cCCCCCCCCCCCCCCCCCCOOO-OOOOHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;;d7;s7;;s1;;d9s10s12;s2s8s10;s3;s11;s12;s14;s4;s5;s9;d10;d11;d12;s6s8;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;/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;5.2851,-1.7356,0;4.6229,-.9863,0;2.9631,-.4326,0;-.3669,-1.698,0;-.6014,1.9091,0;6.2652,-1.5367,0;2.5512,-1.3438,0;-.9769,.2139,0;1.8269,-2.8411,0;5.9234,.1734,0;3.3132,-2.1344,0;1.0491,2.4343,0;4.9674,-2.6838,0;2.4666,1.122,0;4.4295,1.2094,0;-.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;6.3646,-2.0267,0;6.1657,-1.0467,0;6.7552,-1.4373,0;3.0068,-1.5498,0;2.0956,-1.1379,0;2.3452,-1.7994,0;-1.3137,-.1556,0;1.4911,-3.2116,0;

Duplicates DB13830_m2_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13830_m2_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13830_m2_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13830_m2_s0_t1.sdf

Formula	C₁₈H₁₅O₇
MW	343.31
InChIKey	WEYVVCKOOFYHRW-IHOLPRPNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	2.1266
PSA	121.13
MR	87.4343
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.37197
PM7_Total_Energy_ev	-4482.49973
PM7_Electronic_Energy_ev	-33472.04135
PM7_Dipole_Debye	9.95163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.363
PM7_LUMO_Energy_ev	2.168
PM7_COSMO_Area_square_ang	323.36
PM7_COSMO_Volue_cubic_ang	375.77
PM7_Electron_Affinity_ev	-2.168
PM7_Ionization_Energy_ev	5.363
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-1.5975
PM7_Electronigativity_ev	1.5975
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	0.3388668503518789
OPENEYE_Name	(9~{b}~{S})-2,6-diacetyl-7,9-dihydroxy-8,9~{b}-dimethyl-1-oxo-dibenzofuran-3-olate
SMILES	c1(c(c(c(c2c1OC3=CC(=C(C(=O)C23C)C(=O)C)[O-])O)C)O)C(=O)C
Canonical_SMILES	CC(=O)C1=C(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/h5,21-23H,1-4H3/p-1/fC18H15O7/h21h/q-1
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/h5,21-23H,1-4H3/t18-/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:40cCCCCCCCCCCCCCCCCCCOOO-OOOOHHHHHHHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;;d7;s7;;s1;;d9s10s12;s2s8s10;s3;s11;s12;s14;s4;s5;s9;d10;d11;d12;s6s8;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;/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;5.2851,-1.7356,0;4.6229,-.9863,0;2.9631,-.4326,0;-.3669,-1.698,0;-.6014,1.9091,0;6.2652,-1.5367,0;2.5512,-1.3438,0;-.9769,.2139,0;1.8269,-2.8411,0;5.9234,.1734,0;3.3132,-2.1344,0;1.0491,2.4343,0;4.9674,-2.6838,0;2.4666,1.122,0;4.4295,1.2094,0;-.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;6.3646,-2.0267,0;6.1657,-1.0467,0;6.7552,-1.4373,0;3.0068,-1.5498,0;2.0956,-1.1379,0;2.3452,-1.7994,0;-1.3137,-.1556,0;1.4911,-3.2116,0;
Duplicates	DB13830_m2_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13830_m2_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13830_m2_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13830_m2_s0_t1.sdf