CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103617_s0 (3727)

Formula C₁₇H₃₂O₅P₂

MW 378.38

InChIKey OPTQBHLRSXBIHD-FMKOGKGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 5.2013

PSA 114.45

MR 103.223

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.17907

PM7_Total_Energy_ev -4351.72781

PM7_Electronic_Energy_ev -33333.08538

PM7_Dipole_Debye 2.69995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev 0.701

PM7_COSMO_Area_square_ang 405.86

PM7_COSMO_Volue_cubic_ang 487.86

PM7_Electron_Affinity_ev -0.701

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 9.471

PM7_Global_Hardness_ev 4.7355

PM7_Global_Softness_ev 0.21117094287825997

PM7_Chemical_Potential_ev -4.0345

PM7_Electronigativity_ev 4.0345

PM7_Back_Donation_Energy_ev -1.183875

PM7_Electrophilicity_ev 1.71863480625066

OPENEYE_Name [hydroxy-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid

SMILES C(=C(C)C)CCC(=CCCC(=CCCP(=O)(CP(=O)(O)O)O)C)C

Canonical_SMILES C/C(=CCC[P@](=O)(CP(=O)(O)O)O)/CC/C=C(/CCC=C(C)C)C

InChI 1/C17H32O5P2/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-23(18,19)14-24(20,21)22/h8,10,12H,5-7,9,11,13-14H2,1-4H3,(H,18,19)(H2,20,21,22)/f/h18,20-21H

InChI_3D 1S/C17H32O5P2/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-23(18,19)14-24(20,21)22/h8,10,12H,5-7,9,11,13-14H2,1-4H3,(H,18,19)(H2,20,21,22)/b16-10+,17-12+

AuxInfo 1/1/N:7,8,9,10,11,12,13,1,14,2,15,3,16,17,4,5,6,18,20,19,21,22,23,24/E:(1,2)(18,19)(20,21,22)/F:7,8,9,10,11,12,13,1,14,2,15,3,16,17,4,5,6,20,18,21,22,19,23,24/E:(1,2)(20,21)/rA:56cCCCCCCCCCCCCCCCCCOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s6;s1;s2;s3;s5s11;s6s12;s13;;;;;;;s16s17d18s20;s17d19s21s22;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s22;/rC:;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-5,5.1962,0;-.5,.866,0;-3,3.4641,0;-2.5,6.0622,0;-1,1.7321,0;-3.5,4.3301,0;-1.5,6.0622,0;.5,6.0622,0;-.5,5.0622,0;1.5,5.0622,0;-.5,7.0622,0;1.5,7.0622,0;2.5,6.0622,0;-.5,6.0622,0;1.5,6.0622,0;.5,0,0;-2.75,2.1651,0;-3.75,6.4952,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-.067,1.116,0;-.933,.616,0;-2.567,3.7141,0;-3.433,3.2141,0;-2.5,5.5622,0;-2.5,6.5622,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.5,5.5622,0;-1.5,6.5622,0;.5,5.5622,0;.5,6.5622,0;-.067,7.3122,0;1.933,7.3122,0;2.75,5.6292,0;

Duplicates CHEMBL103617_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103617_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103617_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103617_s0.sdf

Formula	C₁₇H₃₂O₅P₂
MW	378.38
InChIKey	OPTQBHLRSXBIHD-FMKOGKGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	5.2013
PSA	114.45
MR	103.223
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.17907
PM7_Total_Energy_ev	-4351.72781
PM7_Electronic_Energy_ev	-33333.08538
PM7_Dipole_Debye	2.69995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	0.701
PM7_COSMO_Area_square_ang	405.86
PM7_COSMO_Volue_cubic_ang	487.86
PM7_Electron_Affinity_ev	-0.701
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	9.471
PM7_Global_Hardness_ev	4.7355
PM7_Global_Softness_ev	0.21117094287825997
PM7_Chemical_Potential_ev	-4.0345
PM7_Electronigativity_ev	4.0345
PM7_Back_Donation_Energy_ev	-1.183875
PM7_Electrophilicity_ev	1.71863480625066
OPENEYE_Name	[hydroxy-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid
SMILES	C(=C(C)C)CCC(=CCCC(=CCCP(=O)(CP(=O)(O)O)O)C)C
Canonical_SMILES	C/C(=CCC[P@](=O)(CP(=O)(O)O)O)/CC/C=C(/CCC=C(C)C)C
InChI	1/C17H32O5P2/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-23(18,19)14-24(20,21)22/h8,10,12H,5-7,9,11,13-14H2,1-4H3,(H,18,19)(H2,20,21,22)/f/h18,20-21H
InChI_3D	1S/C17H32O5P2/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-23(18,19)14-24(20,21)22/h8,10,12H,5-7,9,11,13-14H2,1-4H3,(H,18,19)(H2,20,21,22)/b16-10+,17-12+
AuxInfo	1/1/N:7,8,9,10,11,12,13,1,14,2,15,3,16,17,4,5,6,18,20,19,21,22,23,24/E:(1,2)(18,19)(20,21,22)/F:7,8,9,10,11,12,13,1,14,2,15,3,16,17,4,5,6,20,18,21,22,19,23,24/E:(1,2)(20,21)/rA:56cCCCCCCCCCCCCCCCCCOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s6;s1;s2;s3;s5s11;s6s12;s13;;;;;;;s16s17d18s20;s17d19s21s22;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s22;/rC:;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-5,5.1962,0;-.5,.866,0;-3,3.4641,0;-2.5,6.0622,0;-1,1.7321,0;-3.5,4.3301,0;-1.5,6.0622,0;.5,6.0622,0;-.5,5.0622,0;1.5,5.0622,0;-.5,7.0622,0;1.5,7.0622,0;2.5,6.0622,0;-.5,6.0622,0;1.5,6.0622,0;.5,0,0;-2.75,2.1651,0;-3.75,6.4952,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-.067,1.116,0;-.933,.616,0;-2.567,3.7141,0;-3.433,3.2141,0;-2.5,5.5622,0;-2.5,6.5622,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.5,5.5622,0;-1.5,6.5622,0;.5,5.5622,0;.5,6.5622,0;-.067,7.3122,0;1.933,7.3122,0;2.75,5.6292,0;
Duplicates	CHEMBL103617_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103617_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103617_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103617_s0.sdf