CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07764 (7245)

Formula C₂₀H₁₄O₅

MW 334.33

InChIKey MURGITYSBWUQTI-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 4.0819

PSA 86.99

MR 91.4613

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.7909

PM7_Total_Energy_ev -4121.71054

PM7_Electronic_Energy_ev -30725.48567

PM7_Dipole_Debye 2.20174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 322.38

PM7_COSMO_Volue_cubic_ang 373.22

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.781

PM7_Electronigativity_ev 4.781

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 2.7753716610004857

OPENEYE_Name 2-(3,6-dihydroxy-9~{H}-xanthen-9-yl)benzoic acid

SMILES c1ccc(c(c1)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O

Canonical_SMILES Oc1ccc2c(c1)Oc1c(C2c2ccccc2C(=O)O)ccc(c1)O

InChI 1/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)/f/h23H

InChI_3D 1S/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)

AuxInfo 1/1/N:2,1,4,3,7,8,5,6,9,10,17,18,12,11,13,14,15,16,20,19,23,24,21,25,22/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(21,22)(23,24)/F:2,1,4,3,7,8,5,6,9,10,17,18,12,11,13,14,15,16,20,19,23,24,25,21,22/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(21,22)/rA:39nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;d3;d4s11;s5;s6;s9d13;s10d14;s7d9;s8d10;s11;s12s13s14;d19;s15s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s23;s24;s25;/rC:.1731,3.3781,0;-.1681,2.4381,0;1.1567,3.5584,0;.481,1.6705,0;.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.8058,2.7908,0;1.4712,1.843,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;0,-1.0057,0;5.2158,-1.0053,0;2.7894,2.9711,0;2.6012,.5067,0;3.4374,2.2094,0;2.6038,-1.5046,0;-.8653,-1.507,0;6.0813,-1.5062,0;3.1251,3.9131,0;-.1498,3.7599,0;-.6603,2.3501,0;1.3253,4.0291,0;.3104,1.2005,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.922,.8902,0;-.8645,-2.007,0;6.5146,-1.2566,0;3.6169,4.0032,0;

Duplicates DB07764

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07764.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07764.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07764.sdf

Formula	C₂₀H₁₄O₅
MW	334.33
InChIKey	MURGITYSBWUQTI-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	4.0819
PSA	86.99
MR	91.4613
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.7909
PM7_Total_Energy_ev	-4121.71054
PM7_Electronic_Energy_ev	-30725.48567
PM7_Dipole_Debye	2.20174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	322.38
PM7_COSMO_Volue_cubic_ang	373.22
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.781
PM7_Electronigativity_ev	4.781
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	2.7753716610004857
OPENEYE_Name	2-(3,6-dihydroxy-9~{H}-xanthen-9-yl)benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O
Canonical_SMILES	Oc1ccc2c(c1)Oc1c(C2c2ccccc2C(=O)O)ccc(c1)O
InChI	1/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)/f/h23H
InChI_3D	1S/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)
AuxInfo	1/1/N:2,1,4,3,7,8,5,6,9,10,17,18,12,11,13,14,15,16,20,19,23,24,21,25,22/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(21,22)(23,24)/F:2,1,4,3,7,8,5,6,9,10,17,18,12,11,13,14,15,16,20,19,23,24,25,21,22/E:(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(21,22)/rA:39nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;;d3;d4s11;s5;s6;s9d13;s10d14;s7d9;s8d10;s11;s12s13s14;d19;s15s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s23;s24;s25;/rC:.1731,3.3781,0;-.1681,2.4381,0;1.1567,3.5584,0;.481,1.6705,0;.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.8058,2.7908,0;1.4712,1.843,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;0,-1.0057,0;5.2158,-1.0053,0;2.7894,2.9711,0;2.6012,.5067,0;3.4374,2.2094,0;2.6038,-1.5046,0;-.8653,-1.507,0;6.0813,-1.5062,0;3.1251,3.9131,0;-.1498,3.7599,0;-.6603,2.3501,0;1.3253,4.0291,0;.3104,1.2005,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.922,.8902,0;-.8645,-2.007,0;6.5146,-1.2566,0;3.6169,4.0032,0;
Duplicates	DB07764
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07764.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07764.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07764.sdf