CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16214_s0 (5470)

Formula C₂₅H₄₅O₄P

MW 440.6

InChIKey GYBNOAFGEKAZTA-PJQSKVNONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 8.0478

PSA 76.57

MR 132.465

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.12972

PM7_Total_Energy_ev -5038.76341

PM7_Electronic_Energy_ev -48195.66235

PM7_Dipole_Debye 2.17654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 461.13

PM7_COSMO_Volue_cubic_ang 623.08

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 2.433510045792788

OPENEYE_Name [(3~{R},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] dihydrogen phosphate

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

Canonical_SMILES C[C@@H](CCOP(=O)(O)O)CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C

InChI 1/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)/f/h26-27H

InChI_3D 1S/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)/b22-13+,23-15+,24-17-/t25-/m1/s1

AuxInfo 1/1/N:9,10,11,12,13,14,15,16,17,18,1,19,2,20,3,21,4,22,23,24,5,6,7,8,25,26,27,28,29,30/E:(1,2)(26,27,28)/F:9,10,11,12,13,14,15,16,17,18,1,19,2,20,3,21,4,22,23,24,5,6,7,8,25,27,28,26,29,30/E:(1,2)(26,27)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;s5;s5;s6;s7;s8;;s1;s2;s3;s4;s6s15;s7s16;s8s17;s18;;s23;s14s22s23;;;;s24;d26s27s28s29;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-6.866,7.4282,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,8.6603,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-5.5,7.7942,0;-6.5,6.0622,0;-7,5.1962,0;-6,6.9282,0;-8.5,2.5981,0;-8.866,3.9641,0;-7.134,2.9641,0;-7.5,4.3301,0;-8,3.4641,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.9593,0;-.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;-7.116,6.9952,0;-6.616,7.8612,0;-7.299,7.6782,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,8.4103,0;-5.433,8.9103,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,8.9103,0;-3.433,8.4103,0;-5.067,7.5442,0;-5.933,8.0442,0;-6.933,6.3122,0;-6.067,5.8122,0;-6.567,4.9462,0;-7.433,5.4462,0;-5.567,6.6782,0;-9.299,3.7141,0;-6.701,3.2141,0;

Duplicates ChEBI16214_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16214_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16214_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16214_s0.sdf

Formula	C₂₅H₄₅O₄P
MW	440.6
InChIKey	GYBNOAFGEKAZTA-PJQSKVNONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	8.0478
PSA	76.57
MR	132.465
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.12972
PM7_Total_Energy_ev	-5038.76341
PM7_Electronic_Energy_ev	-48195.66235
PM7_Dipole_Debye	2.17654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	461.13
PM7_COSMO_Volue_cubic_ang	623.08
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	2.433510045792788
OPENEYE_Name	[(3~{R},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] dihydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(C)CCOP(=O)(O)O)C)C)C
Canonical_SMILES	C[C@@H](CCOP(=O)(O)O)CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C
InChI	1/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)/f/h26-27H
InChI_3D	1S/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)/b22-13+,23-15+,24-17-/t25-/m1/s1
AuxInfo	1/1/N:9,10,11,12,13,14,15,16,17,18,1,19,2,20,3,21,4,22,23,24,5,6,7,8,25,26,27,28,29,30/E:(1,2)(26,27,28)/F:9,10,11,12,13,14,15,16,17,18,1,19,2,20,3,21,4,22,23,24,5,6,7,8,25,27,28,26,29,30/E:(1,2)(26,27)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;s5;s5;s6;s7;s8;;s1;s2;s3;s4;s6s15;s7s16;s8s17;s18;;s23;s14s22s23;;;;s24;d26s27s28s29;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-6.866,7.4282,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,8.6603,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-5.5,7.7942,0;-6.5,6.0622,0;-7,5.1962,0;-6,6.9282,0;-8.5,2.5981,0;-8.866,3.9641,0;-7.134,2.9641,0;-7.5,4.3301,0;-8,3.4641,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.9593,0;-.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;-7.116,6.9952,0;-6.616,7.8612,0;-7.299,7.6782,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,8.4103,0;-5.433,8.9103,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,8.9103,0;-3.433,8.4103,0;-5.067,7.5442,0;-5.933,8.0442,0;-6.933,6.3122,0;-6.067,5.8122,0;-6.567,4.9462,0;-7.433,5.4462,0;-5.567,6.6782,0;-9.299,3.7141,0;-6.701,3.2141,0;
Duplicates	ChEBI16214_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16214_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16214_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16214_s0.sdf