CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02425 (2695)

Formula C₂₃H₄₆O₂

MW 354.62

InChIKey IKYYXKWKFNBGJA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 21

Unbranched_Chain 16

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.79

logP 7.9813

PSA 26.3

MR 113.96

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.30767

PM7_Total_Energy_ev -4039.65084

PM7_Electronic_Energy_ev -35688.0222

PM7_Dipole_Debye 2.14756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.58

PM7_LUMO_Energy_ev 1.081

PM7_COSMO_Area_square_ang 459.57

PM7_COSMO_Volue_cubic_ang 546.78

PM7_Electron_Affinity_ev -1.081

PM7_Ionization_Energy_ev 10.58

PM7_Energy_Gap_ev 11.661

PM7_Global_Hardness_ev 5.8305

PM7_Global_Softness_ev 0.17151187719749592

PM7_Chemical_Potential_ev -4.7495

PM7_Electronigativity_ev 4.7495

PM7_Back_Donation_Energy_ev -1.457625

PM7_Electrophilicity_ev 1.9344610453648916

OPENEYE_Name pentadecyl octanoate

SMILES C(=O)(CCCCCCC)OCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCOC(=O)CCCCCCC

InChI 1/C23H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22-25-23(24)21-19-17-8-6-4-2/h3-22H2,1-2H3

InChI_3D 1S/C23H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22-25-23(24)21-19-17-8-6-4-2/h3-22H2,1-2H3

AuxInfo 1/0/N:3,2,6,5,9,8,12,11,13,14,15,16,17,18,19,20,10,21,7,22,4,23,1,24,25/rA:71nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8s10;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;d1;s1s23;s2;s2;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;-5.6962,2.134,0;7,13.8564,0;-.5,-.866,0;-4.8301,1.634,0;6.5,12.9904,0;-1.366,-.366,0;-3.9641,1.134,0;6,12.1244,0;-2.2321,.134,0;-3.0981,.634,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;7.433,13.6064,0;6.567,14.1064,0;7.25,14.2894,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;6.067,13.2404,0;6.933,12.7404,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;5.567,12.3744,0;6.433,11.8744,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;5.067,11.5083,0;5.933,11.0083,0;4.567,10.6423,0;5.433,10.1423,0;4.933,9.2763,0;4.067,9.7763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates DB02425

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02425.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02425.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02425.sdf

Formula	C₂₃H₄₆O₂
MW	354.62
InChIKey	IKYYXKWKFNBGJA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	21
Unbranched_Chain	16
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.79
logP	7.9813
PSA	26.3
MR	113.96
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.30767
PM7_Total_Energy_ev	-4039.65084
PM7_Electronic_Energy_ev	-35688.0222
PM7_Dipole_Debye	2.14756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.58
PM7_LUMO_Energy_ev	1.081
PM7_COSMO_Area_square_ang	459.57
PM7_COSMO_Volue_cubic_ang	546.78
PM7_Electron_Affinity_ev	-1.081
PM7_Ionization_Energy_ev	10.58
PM7_Energy_Gap_ev	11.661
PM7_Global_Hardness_ev	5.8305
PM7_Global_Softness_ev	0.17151187719749592
PM7_Chemical_Potential_ev	-4.7495
PM7_Electronigativity_ev	4.7495
PM7_Back_Donation_Energy_ev	-1.457625
PM7_Electrophilicity_ev	1.9344610453648916
OPENEYE_Name	pentadecyl octanoate
SMILES	C(=O)(CCCCCCC)OCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCOC(=O)CCCCCCC
InChI	1/C23H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22-25-23(24)21-19-17-8-6-4-2/h3-22H2,1-2H3
InChI_3D	1S/C23H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-22-25-23(24)21-19-17-8-6-4-2/h3-22H2,1-2H3
AuxInfo	1/0/N:3,2,6,5,9,8,12,11,13,14,15,16,17,18,19,20,10,21,7,22,4,23,1,24,25/rA:71nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8s10;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;d1;s1s23;s2;s2;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;-5.6962,2.134,0;7,13.8564,0;-.5,-.866,0;-4.8301,1.634,0;6.5,12.9904,0;-1.366,-.366,0;-3.9641,1.134,0;6,12.1244,0;-2.2321,.134,0;-3.0981,.634,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;7.433,13.6064,0;6.567,14.1064,0;7.25,14.2894,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;6.067,13.2404,0;6.933,12.7404,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;5.567,12.3744,0;6.433,11.8744,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;5.067,11.5083,0;5.933,11.0083,0;4.567,10.6423,0;5.433,10.1423,0;4.933,9.2763,0;4.067,9.7763,0;4.433,8.4103,0;3.567,8.9103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	DB02425
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02425.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02425.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02425.sdf