CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01644 (1885)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey PFQGLFBMMPZYEU-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

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 0.98

logP 3.2002

PSA 86.99

MR 76.2078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.52533

PM7_Total_Energy_ev -3631.08815

PM7_Electronic_Energy_ev -24508.2359

PM7_Dipole_Debye 2.30426

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.414

PM7_COSMO_Area_square_ang 289.54

PM7_COSMO_Volue_cubic_ang 323.9

PM7_Electron_Affinity_ev 0.414

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 2.5814529685681022

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

SMILES c1cc(cc2c1C(c3ccc(cc3O2)O)CCC(=O)O)O

Canonical_SMILES OC(=O)CCC1c2ccc(cc2Oc2c1ccc(c2)O)O

InChI 1/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)

AuxInfo 1/1/N:3,4,1,2,16,15,5,6,11,12,14,7,8,9,10,13,19,20,17,21,18/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)/F:3,4,1,2,16,15,5,6,11,12,14,7,8,9,10,13,19,20,21,17,18/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(17,18)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;s7s8;s13;s14s15;d13;s9s10;s11;s12;s13;s1;s2;s3;s4;s5;s6;s14;s15;s15;s16;s16;s19;s20;s21;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;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;4.526,2.8078,0;2.6012,.5067,0;3.8844,2.0408,0;3.2428,1.2737,0;5.5111,2.6356,0;2.6038,-1.5046,0;-.8653,-1.507,0;6.0813,-1.5062,0;4.1826,3.7469,0;.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;2.2783,.8885,0;4.2679,1.7199,0;3.5009,2.3616,0;2.8593,1.5945,0;3.6263,.9529,0;-.8645,-2.007,0;6.5146,-1.2566,0;4.5034,4.1305,0;

Duplicates DB01644

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01644.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01644.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01644.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	PFQGLFBMMPZYEU-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
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	0.98
logP	3.2002
PSA	86.99
MR	76.2078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.52533
PM7_Total_Energy_ev	-3631.08815
PM7_Electronic_Energy_ev	-24508.2359
PM7_Dipole_Debye	2.30426
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.414
PM7_COSMO_Area_square_ang	289.54
PM7_COSMO_Volue_cubic_ang	323.9
PM7_Electron_Affinity_ev	0.414
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	2.5814529685681022
OPENEYE_Name	3-(3,6-dihydroxy-9~{H}-xanthen-9-yl)propanoic acid
SMILES	c1cc(cc2c1C(c3ccc(cc3O2)O)CCC(=O)O)O
Canonical_SMILES	OC(=O)CCC1c2ccc(cc2Oc2c1ccc(c2)O)O
InChI	1/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)
AuxInfo	1/1/N:3,4,1,2,16,15,5,6,11,12,14,7,8,9,10,13,19,20,17,21,18/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)/F:3,4,1,2,16,15,5,6,11,12,14,7,8,9,10,13,19,20,21,17,18/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(17,18)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;s7s8;s13;s14s15;d13;s9s10;s11;s12;s13;s1;s2;s3;s4;s5;s6;s14;s15;s15;s16;s16;s19;s20;s21;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;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;4.526,2.8078,0;2.6012,.5067,0;3.8844,2.0408,0;3.2428,1.2737,0;5.5111,2.6356,0;2.6038,-1.5046,0;-.8653,-1.507,0;6.0813,-1.5062,0;4.1826,3.7469,0;.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;2.2783,.8885,0;4.2679,1.7199,0;3.5009,2.3616,0;2.8593,1.5945,0;3.6263,.9529,0;-.8645,-2.007,0;6.5146,-1.2566,0;4.5034,4.1305,0;
Duplicates	DB01644
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01644.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01644.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01644.sdf