CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16818_s0 (5924)

Formula C₂₅H₄₄O₇P₂

MW 518.57

InChIKey JMVSBFJBMXQNJW-OWVQZIOCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.71

logP 8.0849

PSA 132.91

MR 142.901

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -446.43216

PM7_Total_Energy_ev -6088.5282

PM7_Electronic_Energy_ev -61060.19422

PM7_Dipole_Debye 3.27152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -1.565

PM7_COSMO_Area_square_ang 462.6

PM7_COSMO_Volue_cubic_ang 692.06

PM7_Electron_Affinity_ev 1.565

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 7.125

PM7_Global_Hardness_ev 3.5625

PM7_Global_Softness_ev 0.2807017543859649

PM7_Chemical_Potential_ev -5.1275

PM7_Electronigativity_ev 5.1275

PM7_Back_Donation_Energy_ev -0.890625

PM7_Electrophilicity_ev 3.6900008771929826

OPENEYE_Name [(2~{E},6~{E},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C

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

InChI 1/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/f/h26-27,29H

InChI_3D 1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17+,25-19+

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,19,20,1,22,2,23,3,24,4,25,5,21,6,7,8,9,10,26,28,29,27,30,31,32,33,34/E:(1,2)(26,27,28)(29,30)/F:11,12,13,14,15,16,17,18,19,20,1,22,2,23,3,24,4,25,5,21,6,7,8,9,10,28,29,26,30,27,31,32,33,34/E:(1,2)(26,27)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;w2;w3;w4;w5;s6;s6;s7;s8;s9;s10;s1;s2;s3;s4;s5;s7s17;s8s18;s9s19;s10s20;;;;;;s21;;d26s28s29s32;d27s30s31s32;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;s30;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-5.5,12.9904,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-6,12.1244,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-7,12.1244,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,10.3923,0;-4.5,12.9904,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-5.5,11.2583,0;-2.5,15.9904,0;-2.5,11.9904,0;-3.5,14.9904,0;-1.5,14.9904,0;-1.5,12.9904,0;-3.5,12.9904,0;-2.5,13.9904,0;-2.5,14.9904,0;-2.5,12.9904,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.0933,0;-5.75,13.4234,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-7,12.6244,0;-7,11.6244,0;-7.5,12.1244,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.067,8.0442,0;-2.933,7.5442,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.5,12.4904,0;-4.5,13.4904,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.433,8.4103,0;-2.567,8.9103,0;-5.933,11.0083,0;-5.067,11.5083,0;-3.75,15.4234,0;-1.25,14.5574,0;-1.25,12.5574,0;

Duplicates ChEBI16818_s0;ChEBI53048_s0;ChEBI81086_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16818_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16818_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16818_s0.sdf

Formula	C₂₅H₄₄O₇P₂
MW	518.57
InChIKey	JMVSBFJBMXQNJW-OWVQZIOCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.71
logP	8.0849
PSA	132.91
MR	142.901
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-446.43216
PM7_Total_Energy_ev	-6088.5282
PM7_Electronic_Energy_ev	-61060.19422
PM7_Dipole_Debye	3.27152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-1.565
PM7_COSMO_Area_square_ang	462.6
PM7_COSMO_Volue_cubic_ang	692.06
PM7_Electron_Affinity_ev	1.565
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	7.125
PM7_Global_Hardness_ev	3.5625
PM7_Global_Softness_ev	0.2807017543859649
PM7_Chemical_Potential_ev	-5.1275
PM7_Electronigativity_ev	5.1275
PM7_Back_Donation_Energy_ev	-0.890625
PM7_Electrophilicity_ev	3.6900008771929826
OPENEYE_Name	[(2~{E},6~{E},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl] phosphono hydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C
Canonical_SMILES	C/C(=CCC/C(=C/CO[P@@](=O)(OP(=O)(O)O)O)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/f/h26-27,29H
InChI_3D	1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17+,25-19+
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,19,20,1,22,2,23,3,24,4,25,5,21,6,7,8,9,10,26,28,29,27,30,31,32,33,34/E:(1,2)(26,27,28)(29,30)/F:11,12,13,14,15,16,17,18,19,20,1,22,2,23,3,24,4,25,5,21,6,7,8,9,10,28,29,26,30,27,31,32,33,34/E:(1,2)(26,27)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;w2;w3;w4;w5;s6;s6;s7;s8;s9;s10;s1;s2;s3;s4;s5;s7s17;s8s18;s9s19;s10s20;;;;;;s21;;d26s28s29s32;d27s30s31s32;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;s30;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-5.5,12.9904,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-6,12.1244,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-7,12.1244,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,10.3923,0;-4.5,12.9904,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-5.5,11.2583,0;-2.5,15.9904,0;-2.5,11.9904,0;-3.5,14.9904,0;-1.5,14.9904,0;-1.5,12.9904,0;-3.5,12.9904,0;-2.5,13.9904,0;-2.5,14.9904,0;-2.5,12.9904,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.0933,0;-5.75,13.4234,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-7,12.6244,0;-7,11.6244,0;-7.5,12.1244,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.067,8.0442,0;-2.933,7.5442,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.5,12.4904,0;-4.5,13.4904,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.433,8.4103,0;-2.567,8.9103,0;-5.933,11.0083,0;-5.067,11.5083,0;-3.75,15.4234,0;-1.25,14.5574,0;-1.25,12.5574,0;
Duplicates	ChEBI16818_s0;ChEBI53048_s0;ChEBI81086_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16818_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16818_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16818_s0.sdf