CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03440 (3722)

Formula C₁₈H₃₅NO₃

MW 313.48

InChIKey KVTFEOAKFFQCCX-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 18

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 5.0594

PSA 66.4

MR 93.4135

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.76707

PM7_Total_Energy_ev -3758.20317

PM7_Electronic_Energy_ev -25992.1046

PM7_Dipole_Debye 3.1313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.153

PM7_LUMO_Energy_ev 0.504

PM7_COSMO_Area_square_ang 427.58

PM7_COSMO_Volue_cubic_ang 447.42

PM7_Electron_Affinity_ev -0.504

PM7_Ionization_Energy_ev 10.153

PM7_Energy_Gap_ev 10.657

PM7_Global_Hardness_ev 5.3285

PM7_Global_Softness_ev 0.18767007600638078

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -1.332125

PM7_Electrophilicity_ev 2.184085601013418

OPENEYE_Name 2-(hexadecanoylamino)acetic acid

SMILES C(=O)(CCCCCCCCCCCCCCC)NCC(=O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)NCC(=O)O

InChI 1/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)/f/h19,21H

InChI_3D 1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)

AuxInfo 1/1/N:3,6,8,10,12,14,16,18,17,15,13,11,9,7,4,5,1,2,19,20,21,22/E:(21,22)/F:3,6,8,10,12,14,16,18,17,15,13,11,9,7,4,5,1,2,19,20,22,21/rA:57nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s1s5;d1;d2;s2;s3;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;s22;/rC:;.5,2.5981,0;-7.5,-12.9904,0;-.5,-.866,0;0,1.7321,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1,.866,0;.25,3.8971,0;

Duplicates DB03440

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03440.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03440.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03440.sdf

Formula	C₁₈H₃₅NO₃
MW	313.48
InChIKey	KVTFEOAKFFQCCX-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	18
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	5.0594
PSA	66.4
MR	93.4135
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.76707
PM7_Total_Energy_ev	-3758.20317
PM7_Electronic_Energy_ev	-25992.1046
PM7_Dipole_Debye	3.1313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.153
PM7_LUMO_Energy_ev	0.504
PM7_COSMO_Area_square_ang	427.58
PM7_COSMO_Volue_cubic_ang	447.42
PM7_Electron_Affinity_ev	-0.504
PM7_Ionization_Energy_ev	10.153
PM7_Energy_Gap_ev	10.657
PM7_Global_Hardness_ev	5.3285
PM7_Global_Softness_ev	0.18767007600638078
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-1.332125
PM7_Electrophilicity_ev	2.184085601013418
OPENEYE_Name	2-(hexadecanoylamino)acetic acid
SMILES	C(=O)(CCCCCCCCCCCCCCC)NCC(=O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)NCC(=O)O
InChI	1/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)/f/h19,21H
InChI_3D	1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
AuxInfo	1/1/N:3,6,8,10,12,14,16,18,17,15,13,11,9,7,4,5,1,2,19,20,21,22/E:(21,22)/F:3,6,8,10,12,14,16,18,17,15,13,11,9,7,4,5,1,2,19,20,22,21/rA:57nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s1s5;d1;d2;s2;s3;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;s22;/rC:;.5,2.5981,0;-7.5,-12.9904,0;-.5,-.866,0;0,1.7321,0;-7,-12.1244,0;-1,-1.7321,0;-6.5,-11.2583,0;-1.5,-2.5981,0;-6,-10.3923,0;-2,-3.4641,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-5,-8.6603,0;-3,-5.1962,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-4,-6.9282,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;.433,1.4821,0;-.433,1.9821,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1,.866,0;.25,3.8971,0;
Duplicates	DB03440
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03440.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03440.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03440.sdf