CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00548 (587)

Formula C₉H₁₆O₄

MW 188.22

InChIKey BDJRBEYXGGNYIS-QIQUEDJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 1.8863

PSA 74.6

MR 48.9206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.27962

PM7_Total_Energy_ev -2504.40051

PM7_Electronic_Energy_ev -12918.59664

PM7_Dipole_Debye 2.51571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.147

PM7_LUMO_Energy_ev 0.751

PM7_COSMO_Area_square_ang 242.04

PM7_COSMO_Volue_cubic_ang 242.2

PM7_Electron_Affinity_ev -0.751

PM7_Ionization_Energy_ev 11.147

PM7_Energy_Gap_ev 11.898

PM7_Global_Hardness_ev 5.949

PM7_Global_Softness_ev 0.16809547823163556

PM7_Chemical_Potential_ev -5.198

PM7_Electronigativity_ev 5.198

PM7_Back_Donation_Energy_ev -1.48725

PM7_Electrophilicity_ev 2.2709030089090603

OPENEYE_Name nonanedioic acid

SMILES C(=O)(CCCCCCCC(=O)O)O

Canonical_SMILES OC(=O)CCCCCCCC(=O)O

InChI 1/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

AuxInfo 1/1/N:9,7,8,5,6,3,4,1,2,10,12,11,13/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)/gE:(1,2)/F:9,7,8,5,6,3,4,1,2,12,10,13,11/E:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)/rA:29nCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,0,0;-5,-6.9282,0;-.5,.866,0;-3.5,-7.7942,0;-.067,-1.116,0;-.933,-.616,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.25,1.299,0;-3.75,-8.2272,0;

Duplicates DB00548

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00548.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00548.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00548.sdf

Formula	C₉H₁₆O₄
MW	188.22
InChIKey	BDJRBEYXGGNYIS-QIQUEDJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	1.8863
PSA	74.6
MR	48.9206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.27962
PM7_Total_Energy_ev	-2504.40051
PM7_Electronic_Energy_ev	-12918.59664
PM7_Dipole_Debye	2.51571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.147
PM7_LUMO_Energy_ev	0.751
PM7_COSMO_Area_square_ang	242.04
PM7_COSMO_Volue_cubic_ang	242.2
PM7_Electron_Affinity_ev	-0.751
PM7_Ionization_Energy_ev	11.147
PM7_Energy_Gap_ev	11.898
PM7_Global_Hardness_ev	5.949
PM7_Global_Softness_ev	0.16809547823163556
PM7_Chemical_Potential_ev	-5.198
PM7_Electronigativity_ev	5.198
PM7_Back_Donation_Energy_ev	-1.48725
PM7_Electrophilicity_ev	2.2709030089090603
OPENEYE_Name	nonanedioic acid
SMILES	C(=O)(CCCCCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCCCCCCC(=O)O
InChI	1/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
AuxInfo	1/1/N:9,7,8,5,6,3,4,1,2,10,12,11,13/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)/gE:(1,2)/F:9,7,8,5,6,3,4,1,2,12,10,13,11/E:(2,3)(4,5)(6,7)(8,9)(10,12)(11,13)/rA:29nCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;1,0,0;-5,-6.9282,0;-.5,.866,0;-3.5,-7.7942,0;-.067,-1.116,0;-.933,-.616,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.25,1.299,0;-3.75,-8.2272,0;
Duplicates	DB00548
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00548.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00548.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00548.sdf