CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07645 (7130)

Formula C₁₀H₁₈O₄

MW 202.25

InChIKey CXMXRPHRNRROMY-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 11

Unbranched_Chain 8

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 1.25

logP 2.2764

PSA 74.6

MR 53.7276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.6661

PM7_Total_Energy_ev -2654.3853

PM7_Electronic_Energy_ev -14062.7419

PM7_Dipole_Debye 0.01447

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -11.166

PM7_LUMO_Energy_ev 0.742

PM7_COSMO_Area_square_ang 264.3

PM7_COSMO_Volue_cubic_ang 265.32

PM7_Electron_Affinity_ev -0.742

PM7_Ionization_Energy_ev 11.166

PM7_Energy_Gap_ev 11.908

PM7_Global_Hardness_ev 5.954

PM7_Global_Softness_ev 0.16795431642593214

PM7_Chemical_Potential_ev -5.212

PM7_Electronigativity_ev 5.212

PM7_Back_Donation_Energy_ev -1.4885

PM7_Electrophilicity_ev 2.2812348001343636

OPENEYE_Name decanedioic acid

SMILES C(=O)(CCCCCCCCC(=O)O)O

Canonical_SMILES OC(=O)CCCCCCCCC(=O)O

InChI 1/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

AuxInfo 1/1/N:9,10,7,8,5,6,3,4,1,2,11,13,12,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:9,10,7,8,5,6,3,4,1,2,13,11,14,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/rA:32nCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-5.5,-7.7942,0;-.5,.866,0;-4,-8.6603,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.25,1.299,0;-4.25,-9.0933,0;

Duplicates DB07645

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07645.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07645.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07645.sdf

Formula	C₁₀H₁₈O₄
MW	202.25
InChIKey	CXMXRPHRNRROMY-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	11
Unbranched_Chain	8
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	1.25
logP	2.2764
PSA	74.6
MR	53.7276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.6661
PM7_Total_Energy_ev	-2654.3853
PM7_Electronic_Energy_ev	-14062.7419
PM7_Dipole_Debye	0.01447
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-11.166
PM7_LUMO_Energy_ev	0.742
PM7_COSMO_Area_square_ang	264.3
PM7_COSMO_Volue_cubic_ang	265.32
PM7_Electron_Affinity_ev	-0.742
PM7_Ionization_Energy_ev	11.166
PM7_Energy_Gap_ev	11.908
PM7_Global_Hardness_ev	5.954
PM7_Global_Softness_ev	0.16795431642593214
PM7_Chemical_Potential_ev	-5.212
PM7_Electronigativity_ev	5.212
PM7_Back_Donation_Energy_ev	-1.4885
PM7_Electrophilicity_ev	2.2812348001343636
OPENEYE_Name	decanedioic acid
SMILES	C(=O)(CCCCCCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCCCCCCCC(=O)O
InChI	1/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
AuxInfo	1/1/N:9,10,7,8,5,6,3,4,1,2,11,13,12,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:9,10,7,8,5,6,3,4,1,2,13,11,14,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/rA:32nCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-5.5,-7.7942,0;-.5,.866,0;-4,-8.6603,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.25,1.299,0;-4.25,-9.0933,0;
Duplicates	DB07645
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07645.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07645.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07645.sdf