CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03193 (3464)

Formula C₁₈H₃₆O₂

MW 284.48

InChIKey QIQXTHQIDYTFRH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 17

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.17

logP 6.3325

PSA 37.3

MR 90.4118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.62998

PM7_Total_Energy_ev -3290.2014

PM7_Electronic_Energy_ev -22613.76186

PM7_Dipole_Debye 1.91134

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.905

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 410.61

PM7_COSMO_Volue_cubic_ang 423.41

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 10.905

PM7_Energy_Gap_ev 11.707

PM7_Global_Hardness_ev 5.8535

PM7_Global_Softness_ev 0.17083796019475528

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -1.463375

PM7_Electrophilicity_ev 2.1796918296745535

OPENEYE_Name stearic acid

SMILES C(=O)(CCCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)O

InChI 1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)

AuxInfo 1/1/N:2,4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,3,1,19,20/E:(19,20)/F:2,4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,3,1,20,19/rA:56nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d1;s1;s2;s2;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;s20;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;1,0,0;-.5,.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-.25,1.299,0;

Duplicates DB03193

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03193.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03193.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03193.sdf

Formula	C₁₈H₃₆O₂
MW	284.48
InChIKey	QIQXTHQIDYTFRH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	17
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.17
logP	6.3325
PSA	37.3
MR	90.4118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.62998
PM7_Total_Energy_ev	-3290.2014
PM7_Electronic_Energy_ev	-22613.76186
PM7_Dipole_Debye	1.91134
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.905
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	410.61
PM7_COSMO_Volue_cubic_ang	423.41
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	10.905
PM7_Energy_Gap_ev	11.707
PM7_Global_Hardness_ev	5.8535
PM7_Global_Softness_ev	0.17083796019475528
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-1.463375
PM7_Electrophilicity_ev	2.1796918296745535
OPENEYE_Name	stearic acid
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)O
InChI	1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
AuxInfo	1/1/N:2,4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,3,1,19,20/E:(19,20)/F:2,4,6,8,10,12,14,16,18,17,15,13,11,9,7,5,3,1,20,19/rA:56nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d1;s1;s2;s2;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;s20;/rC:;-8.5,-14.7224,0;-.5,-.866,0;-8,-13.8564,0;-1,-1.7321,0;-7.5,-12.9904,0;-1.5,-2.5981,0;-7,-12.1244,0;-2,-3.4641,0;-6.5,-11.2583,0;-2.5,-4.3301,0;-6,-10.3923,0;-3,-5.1962,0;-5.5,-9.5263,0;-3.5,-6.0622,0;-5,-8.6603,0;-4,-6.9282,0;-4.5,-7.7942,0;1,0,0;-.5,.866,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;-.067,-1.116,0;-.933,-.616,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-.25,1.299,0;
Duplicates	DB03193
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03193.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03193.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03193.sdf