CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35038 (11440)

Formula C₁₈H₃₉O₇P

MW 398.48

InChIKey WTLBZVNBAKMVDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 21

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.5944

PSA 82.26

MR 103.813

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -390.09969

PM7_Total_Energy_ev -4982.32694

PM7_Electronic_Energy_ev -43814.22596

PM7_Dipole_Debye 3.67513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.42

PM7_LUMO_Energy_ev 0.031

PM7_COSMO_Area_square_ang 407.46

PM7_COSMO_Volue_cubic_ang 549.14

PM7_Electron_Affinity_ev -0.031

PM7_Ionization_Energy_ev 9.42

PM7_Energy_Gap_ev 9.451

PM7_Global_Hardness_ev 4.7255

PM7_Global_Softness_ev 0.21161781822029416

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -1.181375

PM7_Electrophilicity_ev 2.3318516823616546

OPENEYE_Name tris(2-butoxyethyl) phosphate

SMILES CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC

Canonical_SMILES CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC

InChI 1/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3

InChI_3D 1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(20,21,22)(23,24,25)/rA:65nCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;;;;s13;s14;s15;;s10s13;s11s14;s12s15;s16;s17;s18;d19s23s24s25;s1;s1;s1;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;/rC:;15,1,0;7,9,0;0,1,0;14,1,0;7,8,0;1,1,0;13,1,0;7,7,0;2,1,0;12,1,0;7,6,0;4,1,0;10,1,0;7,4,0;5,1,0;9,1,0;7,3,0;7,0,0;3,1,0;11,1,0;7,5,0;6,1,0;8,1,0;7,2,0;7,1,0;.5,0,0;0,-.5,0;-.5,0,0;15,1.5,0;15,.5,0;15.5,1,0;6.5,9,0;7.5,9,0;7,9.5,0;0,1.5,0;-.5,1,0;14,.5,0;14,1.5,0;7.5,8,0;6.5,8,0;1,1.5,0;1,.5,0;13,.5,0;13,1.5,0;7.5,7,0;6.5,7,0;2,1.5,0;2,.5,0;12,.5,0;12,1.5,0;7.5,6,0;6.5,6,0;4,.5,0;4,1.5,0;10,1.5,0;10,.5,0;6.5,4,0;7.5,4,0;5,1.5,0;5,.5,0;9,.5,0;9,1.5,0;7.5,3,0;6.5,3,0;

Duplicates ChEBI35038

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35038.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35038.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35038.sdf

Formula	C₁₈H₃₉O₇P
MW	398.48
InChIKey	WTLBZVNBAKMVDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	21
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.5944
PSA	82.26
MR	103.813
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-390.09969
PM7_Total_Energy_ev	-4982.32694
PM7_Electronic_Energy_ev	-43814.22596
PM7_Dipole_Debye	3.67513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.42
PM7_LUMO_Energy_ev	0.031
PM7_COSMO_Area_square_ang	407.46
PM7_COSMO_Volue_cubic_ang	549.14
PM7_Electron_Affinity_ev	-0.031
PM7_Ionization_Energy_ev	9.42
PM7_Energy_Gap_ev	9.451
PM7_Global_Hardness_ev	4.7255
PM7_Global_Softness_ev	0.21161781822029416
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-1.181375
PM7_Electrophilicity_ev	2.3318516823616546
OPENEYE_Name	tris(2-butoxyethyl) phosphate
SMILES	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
Canonical_SMILES	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
InChI	1/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3
InChI_3D	1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(20,21,22)(23,24,25)/rA:65nCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;;;;s13;s14;s15;;s10s13;s11s14;s12s15;s16;s17;s18;d19s23s24s25;s1;s1;s1;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;/rC:;15,1,0;7,9,0;0,1,0;14,1,0;7,8,0;1,1,0;13,1,0;7,7,0;2,1,0;12,1,0;7,6,0;4,1,0;10,1,0;7,4,0;5,1,0;9,1,0;7,3,0;7,0,0;3,1,0;11,1,0;7,5,0;6,1,0;8,1,0;7,2,0;7,1,0;.5,0,0;0,-.5,0;-.5,0,0;15,1.5,0;15,.5,0;15.5,1,0;6.5,9,0;7.5,9,0;7,9.5,0;0,1.5,0;-.5,1,0;14,.5,0;14,1.5,0;7.5,8,0;6.5,8,0;1,1.5,0;1,.5,0;13,.5,0;13,1.5,0;7.5,7,0;6.5,7,0;2,1.5,0;2,.5,0;12,.5,0;12,1.5,0;7.5,6,0;6.5,6,0;4,.5,0;4,1.5,0;10,1.5,0;10,.5,0;6.5,4,0;7.5,4,0;5,1.5,0;5,.5,0;9,.5,0;9,1.5,0;7.5,3,0;6.5,3,0;
Duplicates	ChEBI35038
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35038.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35038.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35038.sdf