CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02465 (2737)

Formula C₂₁H₃₆FO₂P

MW 370.49

InChIKey KWKZCGMJGHHOKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 20

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 7.39

logP 7.9411

PSA 36.11

MR 110.965

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.40944

PM7_Total_Energy_ev -4299.02111

PM7_Electronic_Energy_ev -35398.31617

PM7_Dipole_Debye 4.55193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.671

PM7_LUMO_Energy_ev 0.096

PM7_COSMO_Area_square_ang 412.78

PM7_COSMO_Volue_cubic_ang 526.08

PM7_Electron_Affinity_ev -0.096

PM7_Ionization_Energy_ev 9.671

PM7_Energy_Gap_ev 9.767

PM7_Global_Hardness_ev 4.8835

PM7_Global_Softness_ev 0.2047711682195147

PM7_Chemical_Potential_ev -4.7875

PM7_Electronigativity_ev 4.7875

PM7_Back_Donation_Energy_ev -1.220875

PM7_Electrophilicity_ev 2.3466935855431554

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z})-1-[fluoro(methoxy)phosphoryl]icosa-5,8,11,14-tetraene

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCP(=O)(OC)F

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC[P@](=O)(OC)F

InChI 1/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3

InChI_3D 1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-/t25-/m0/s1

AuxInfo 1/0/N:9,10,16,19,17,14,7,5,12,3,1,11,2,4,13,6,8,15,18,20,21,24,22,23,25/rA:61cCCCCCCCCCCCCCCCCCCCCCOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s14;s15;s16s17;s18;s20;;s10;;s21d22s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-.5,-6.0622,0;6,5.1962,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;0,5.1962,0;-1,-5.1962,0;-2,-3.4641,0;1,5.1962,0;-1.5,-4.3301,0;2,5.1962,0;3,5.1962,0;4,4.1962,0;5,5.1962,0;4,6.1962,0;4,5.1962,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-3.5,-1.7321,0;-1.25,5.6292,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;6,4.6962,0;6,5.6962,0;6.5,5.1962,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;0,4.6962,0;0,5.6962,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;1,4.6962,0;1,5.6962,0;-1.933,-4.5801,0;-1.067,-4.0801,0;2,4.6962,0;2,5.6962,0;3,4.6962,0;3,5.6962,0;

Duplicates DB02465

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02465.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02465.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02465.sdf

Formula	C₂₁H₃₆FO₂P
MW	370.49
InChIKey	KWKZCGMJGHHOKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	20
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	7.39
logP	7.9411
PSA	36.11
MR	110.965
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.40944
PM7_Total_Energy_ev	-4299.02111
PM7_Electronic_Energy_ev	-35398.31617
PM7_Dipole_Debye	4.55193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.671
PM7_LUMO_Energy_ev	0.096
PM7_COSMO_Area_square_ang	412.78
PM7_COSMO_Volue_cubic_ang	526.08
PM7_Electron_Affinity_ev	-0.096
PM7_Ionization_Energy_ev	9.671
PM7_Energy_Gap_ev	9.767
PM7_Global_Hardness_ev	4.8835
PM7_Global_Softness_ev	0.2047711682195147
PM7_Chemical_Potential_ev	-4.7875
PM7_Electronigativity_ev	4.7875
PM7_Back_Donation_Energy_ev	-1.220875
PM7_Electrophilicity_ev	2.3466935855431554
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-1-[fluoro(methoxy)phosphoryl]icosa-5,8,11,14-tetraene
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCP(=O)(OC)F
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC[P@](=O)(OC)F
InChI	1/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3
InChI_3D	1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-/t25-/m0/s1
AuxInfo	1/0/N:9,10,16,19,17,14,7,5,12,3,1,11,2,4,13,6,8,15,18,20,21,24,22,23,25/rA:61cCCCCCCCCCCCCCCCCCCCCCOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7;s8;s9;s14;s15;s16s17;s18;s20;;s10;;s21d22s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;-1.5,4.3301,0;-3,-1.7321,0;-1,5.1962,0;-.5,-6.0622,0;6,5.1962,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;0,5.1962,0;-1,-5.1962,0;-2,-3.4641,0;1,5.1962,0;-1.5,-4.3301,0;2,5.1962,0;3,5.1962,0;4,4.1962,0;5,5.1962,0;4,6.1962,0;4,5.1962,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-2.75,-.433,0;-2,4.3301,0;-3.5,-1.7321,0;-1.25,5.6292,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;6,4.6962,0;6,5.6962,0;6.5,5.1962,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;0,4.6962,0;0,5.6962,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.567,-3.2141,0;-2.433,-3.7141,0;1,4.6962,0;1,5.6962,0;-1.933,-4.5801,0;-1.067,-4.0801,0;2,4.6962,0;2,5.6962,0;3,4.6962,0;3,5.6962,0;
Duplicates	DB02465
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02465.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02465.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02465.sdf