CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187096 (101545)

Formula C₁₉H₃₆O₄

MW 328.49

InChIKey IFAWYXIHOVRGHQ-MMRXBHCZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 20

Unbranched_Chain 17

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 1

XLogP3 0

XLogP 5.69

logP 5.7873

PSA 74.6

MR 96.9906

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.23116

PM7_Total_Energy_ev -4004.00775

PM7_Electronic_Energy_ev -27368.05076

PM7_Dipole_Debye 2.5751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.968

PM7_LUMO_Energy_ev 0.8

PM7_COSMO_Area_square_ang 442.34

PM7_COSMO_Volue_cubic_ang 462.42

PM7_Electron_Affinity_ev -0.8

PM7_Ionization_Energy_ev 10.968

PM7_Energy_Gap_ev 11.768

PM7_Global_Hardness_ev 5.884

PM7_Global_Softness_ev 0.1699524133242692

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -1.471

PM7_Electrophilicity_ev 2.196384772263766

OPENEYE_Name nonadecanedioic acid

SMILES C(=O)(CCCCCCCCCCCCCCCCCC(=O)O)O

Canonical_SMILES OC(=O)CCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C19H36O4/c20-18(21)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(22)23/h1-17H2,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C19H36O4/c20-18(21)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(22)23/h1-17H2,(H,20,21)(H,22,23)

AuxInfo 1/1/N:19,17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2,20,22,21,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)/gE:(1,2)/F:19,17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2,22,20,23,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,22)(21,23)/rA:59nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;/rC:;-9,-15.5885,0;-.5,-.866,0;-8.5,-14.7224,0;-1,-1.7321,0;-8,-13.8564,0;-1.5,-2.5981,0;-7.5,-12.9904,0;-2,-3.4641,0;-7,-12.1244,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4,-6.9282,0;-5,-8.6603,0;-4.5,-7.7942,0;1,0,0;-10,-15.5885,0;-.5,.866,0;-8.5,-16.4545,0;-.067,-1.116,0;-.933,-.616,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-.25,1.299,0;-8.75,-16.8875,0;

Duplicates ChEBI187096

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187096.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187096.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187096.sdf

Formula	C₁₉H₃₆O₄
MW	328.49
InChIKey	IFAWYXIHOVRGHQ-MMRXBHCZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	20
Unbranched_Chain	17
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	1
XLogP3	0
XLogP	5.69
logP	5.7873
PSA	74.6
MR	96.9906
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.23116
PM7_Total_Energy_ev	-4004.00775
PM7_Electronic_Energy_ev	-27368.05076
PM7_Dipole_Debye	2.5751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.968
PM7_LUMO_Energy_ev	0.8
PM7_COSMO_Area_square_ang	442.34
PM7_COSMO_Volue_cubic_ang	462.42
PM7_Electron_Affinity_ev	-0.8
PM7_Ionization_Energy_ev	10.968
PM7_Energy_Gap_ev	11.768
PM7_Global_Hardness_ev	5.884
PM7_Global_Softness_ev	0.1699524133242692
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-1.471
PM7_Electrophilicity_ev	2.196384772263766
OPENEYE_Name	nonadecanedioic acid
SMILES	C(=O)(CCCCCCCCCCCCCCCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C19H36O4/c20-18(21)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(22)23/h1-17H2,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C19H36O4/c20-18(21)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(22)23/h1-17H2,(H,20,21)(H,22,23)
AuxInfo	1/1/N:19,17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2,20,22,21,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22,23)/gE:(1,2)/F:19,17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2,22,20,23,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,22)(21,23)/rA:59nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d1;d2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s23;/rC:;-9,-15.5885,0;-.5,-.866,0;-8.5,-14.7224,0;-1,-1.7321,0;-8,-13.8564,0;-1.5,-2.5981,0;-7.5,-12.9904,0;-2,-3.4641,0;-7,-12.1244,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4,-6.9282,0;-5,-8.6603,0;-4.5,-7.7942,0;1,0,0;-10,-15.5885,0;-.5,.866,0;-8.5,-16.4545,0;-.067,-1.116,0;-.933,-.616,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-.25,1.299,0;-8.75,-16.8875,0;
Duplicates	ChEBI187096
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187096.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187096.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187096.sdf