CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08200 (7770)

Formula C₁₆H₃₃O₃P

MW 304.41

InChIKey WAVIZOVSJOXCKT-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 5.2295

PSA 56.34

MR 87.8223

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.92627

PM7_Total_Energy_ev -3476.24722

PM7_Electronic_Energy_ev -26921.74482

PM7_Dipole_Debye 2.82351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev 0.252

PM7_COSMO_Area_square_ang 357.91

PM7_COSMO_Volue_cubic_ang 410.01

PM7_Electron_Affinity_ev -0.252

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 9.637

PM7_Global_Hardness_ev 4.8185

PM7_Global_Softness_ev 0.20753346477119436

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -1.204625

PM7_Electrophilicity_ev 2.163839602573415

OPENEYE_Name hexyl-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]phosphinic acid

SMILES C1CC(C(CC1C)OP(=O)(CCCCCC)O)C(C)C

Canonical_SMILES CCCCCC[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O

InChI 1/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m1/s1

AuxInfo 1/1/N:8,9,10,7,11,12,13,14,1,2,15,3,16,4,5,6,17,18,19,20/E:(2,3)(17,18)/F:8,9,10,7,11,12,13,14,1,2,15,3,16,4,5,6,18,17,19,20/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s4;;;;s8;s11;s12;s13;s14;s5s9s10;;;s6;s15d17s18s19;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5912,.7997,0;5.1543,8.1286,0;-3.5748,1.0198,0;-2.7659,2.1799,0;4.5101,7.3638,0;3.8658,6.5991,0;3.2215,5.8343,0;2.5772,5.0695,0;1.9329,4.3047,0;-2.5903,1.1954,0;2.0534,2.8957,0;.5238,4.1842,0;.6443,2.7752,0;1.2886,3.54,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;-.3221,2.3928,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;5.5367,7.8065,0;4.772,8.4508,0;5.4765,8.511,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;-2.2737,2.2677,0;-3.2581,2.0921,0;-2.8537,2.6721,0;4.1277,7.686,0;4.8924,7.0417,0;3.4834,6.9212,0;4.2481,6.2769,0;2.8391,6.1564,0;3.6039,5.5121,0;2.1948,5.3917,0;2.9596,4.7474,0;1.5505,4.6269,0;2.3153,3.9826,0;-2.5025,.7032,0;.0536,4.0142,0;

Duplicates DB08200;DB08201

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08200.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08200.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08200.sdf

Formula	C₁₆H₃₃O₃P
MW	304.41
InChIKey	WAVIZOVSJOXCKT-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	5.2295
PSA	56.34
MR	87.8223
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.92627
PM7_Total_Energy_ev	-3476.24722
PM7_Electronic_Energy_ev	-26921.74482
PM7_Dipole_Debye	2.82351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	0.252
PM7_COSMO_Area_square_ang	357.91
PM7_COSMO_Volue_cubic_ang	410.01
PM7_Electron_Affinity_ev	-0.252
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	9.637
PM7_Global_Hardness_ev	4.8185
PM7_Global_Softness_ev	0.20753346477119436
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-1.204625
PM7_Electrophilicity_ev	2.163839602573415
OPENEYE_Name	hexyl-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]phosphinic acid
SMILES	C1CC(C(CC1C)OP(=O)(CCCCCC)O)C(C)C
Canonical_SMILES	CCCCCC[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O
InChI	1/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m1/s1
AuxInfo	1/1/N:8,9,10,7,11,12,13,14,1,2,15,3,16,4,5,6,17,18,19,20/E:(2,3)(17,18)/F:8,9,10,7,11,12,13,14,1,2,15,3,16,4,5,6,18,17,19,20/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3s5;s4;;;;s8;s11;s12;s13;s14;s5s9s10;;;s6;s15d17s18s19;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5912,.7997,0;5.1543,8.1286,0;-3.5748,1.0198,0;-2.7659,2.1799,0;4.5101,7.3638,0;3.8658,6.5991,0;3.2215,5.8343,0;2.5772,5.0695,0;1.9329,4.3047,0;-2.5903,1.1954,0;2.0534,2.8957,0;.5238,4.1842,0;.6443,2.7752,0;1.2886,3.54,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;-.3221,2.3928,0;2.5049,1.2922,0;2.6776,.3072,0;3.0837,.8861,0;5.5367,7.8065,0;4.772,8.4508,0;5.4765,8.511,0;-3.6626,1.5121,0;-4.067,.932,0;-3.487,.5276,0;-2.2737,2.2677,0;-3.2581,2.0921,0;-2.8537,2.6721,0;4.1277,7.686,0;4.8924,7.0417,0;3.4834,6.9212,0;4.2481,6.2769,0;2.8391,6.1564,0;3.6039,5.5121,0;2.1948,5.3917,0;2.9596,4.7474,0;1.5505,4.6269,0;2.3153,3.9826,0;-2.5025,.7032,0;.0536,4.0142,0;
Duplicates	DB08200;DB08201
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08200.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08200.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08200.sdf