CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06915 (6243)

Formula C₁₀H₈O₅

MW 208.17

InChIKey IISYZEMBGRNYTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP 1.3678

PSA 101.15

MR 54.063

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.70674

PM7_Total_Energy_ev -2812.45132

PM7_Electronic_Energy_ev -15284.69561

PM7_Dipole_Debye 2.51883

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.136

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 208.02

PM7_COSMO_Volue_cubic_ang 216.53

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.136

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -4.419

PM7_Electronigativity_ev 4.419

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 2.6267905569007266

OPENEYE_Name naphthalene-1,2,4,5,7-pentol

SMILES c1c2c(c(cc1O)O)c(cc(c2O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)c(O)c(cc2O)O

InChI 1/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H

InChI_3D 1S/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H

AuxInfo 1/0/N:1,2,3,6,4,7,8,9,5,10,11,12,13,14,15/rA:23nCCCCCCCCCCOOOOOHHHHHHHH/rB:;;d1;s4;s1d2;s2d5;d3s5;s3;s4d9;s6;s7;s8;s9;s10;s1;s2;s3;s11;s12;s13;s14;s15;/rC:.8679,1.5135,0;;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5124,0;-.8675,1.5032,0;.8676,-1.4978,0;2.6037,-1.4989,0;4.3394,1.5081,0;2.5985,2.5124,0;.8679,2.0135,0;-.4327,-.2506,0;3.9078,-.2479,0;-1.2998,1.2519,0;1.3005,-1.7479,0;3.0367,-1.749,0;4.3393,2.0081,0;2.1648,2.7612,0;

Duplicates DB06915

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06915.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06915.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06915.sdf

Formula	C₁₀H₈O₅
MW	208.17
InChIKey	IISYZEMBGRNYTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	1.3678
PSA	101.15
MR	54.063
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.70674
PM7_Total_Energy_ev	-2812.45132
PM7_Electronic_Energy_ev	-15284.69561
PM7_Dipole_Debye	2.51883
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.136
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	208.02
PM7_COSMO_Volue_cubic_ang	216.53
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.136
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-4.419
PM7_Electronigativity_ev	4.419
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	2.6267905569007266
OPENEYE_Name	naphthalene-1,2,4,5,7-pentol
SMILES	c1c2c(c(cc1O)O)c(cc(c2O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)c(O)c(cc2O)O
InChI	1/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H
InChI_3D	1S/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H
AuxInfo	1/0/N:1,2,3,6,4,7,8,9,5,10,11,12,13,14,15/rA:23nCCCCCCCCCCOOOOOHHHHHHHH/rB:;;d1;s4;s1d2;s2d5;d3s5;s3;s4d9;s6;s7;s8;s9;s10;s1;s2;s3;s11;s12;s13;s14;s15;/rC:.8679,1.5135,0;;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5124,0;-.8675,1.5032,0;.8676,-1.4978,0;2.6037,-1.4989,0;4.3394,1.5081,0;2.5985,2.5124,0;.8679,2.0135,0;-.4327,-.2506,0;3.9078,-.2479,0;-1.2998,1.2519,0;1.3005,-1.7479,0;3.0367,-1.749,0;4.3393,2.0081,0;2.1648,2.7612,0;
Duplicates	DB06915
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06915.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06915.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06915.sdf