CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23375_s0 (7416)

Formula C₂₀H₃₆O₇P₂

MW 450.45

InChIKey JCAIWDXKLCEQEO-HBAFCJMWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

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 5.54

logP 5.738

PSA 132.91

MR 115.54

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -440.14488

PM7_Total_Energy_ev -5366.52832

PM7_Electronic_Energy_ev -45606.56693

PM7_Dipole_Debye 2.72721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.406

PM7_LUMO_Energy_ev -1.552

PM7_COSMO_Area_square_ang 444.79

PM7_COSMO_Volue_cubic_ang 545.88

PM7_Electron_Affinity_ev 1.552

PM7_Ionization_Energy_ev 9.406

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -5.479

PM7_Electronigativity_ev 5.479

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 3.8221850012732363

OPENEYE_Name [(~{E})-5-[(1~{R},4~{a}~{R},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-enyl] phosphono hydrogen phosphate

SMILES C1(=C)CCC2C(C1CCC(=CCOP(=O)(O)OP(=O)(O)O)C)(CCCC2(C)C)C

Canonical_SMILES C/C(=CCO[P@](=O)(OP(=O)(O)O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CCCC2(C)C

InChI 1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/f/h21-22,24H

InChI_3D 1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20-/m1/s1

AuxInfo 1/1/N:14,2,16,17,15,7,19,5,20,6,3,9,8,18,4,1,10,11,13,12,21,23,24,22,25,26,27,28,29/E:(3,4)(21,22,23)(24,25)/F:14,2,16,17,15,7,19,5,20,6,3,9,8,18,4,1,10,11,13,12,23,24,21,25,22,26,27,28,29/E:(3,4)(21,22)/rA:65cCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s5;;s7;s7;s1;s6;s8s10s11;s9s11;s4;s12;s13;s13;s3;s4;s10s19;;;;;;s18;;d21s23s24s27;d22s25s26s27;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:;-.8653,-.5012,0;2.4498,-3.7378,0;2.7931,-2.7986,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.7781,-2.6263,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;3.0915,-4.5047,0;2.1514,-2.0317,0;1.5096,-1.2647,0;2.0742,-7.9638,0;5.1419,-5.3969,0;2.1994,-6.5551,0;3.4828,-8.089,0;5.0167,-6.8055,0;3.7332,-5.2717,0;3.608,-6.6803,0;2.8411,-7.3221,0;4.375,-6.0386,0;-.8646,-1.0012,0;-1.2987,-.2518,0;1.9573,-3.824,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5468,-.8811,0;2.1697,.7573,0;3.8643,-3.1188,0;3.692,-2.1338,0;4.2707,-2.5402,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;3.475,-4.1839,0;2.708,-4.8256,0;1.7679,-2.3525,0;2.5348,-1.7108,0;1.8931,-.9439,0;1.1262,-1.5856,0;1.7069,-6.6413,0;3.9754,-8.0028,0;5.5092,-6.7194,0;

Duplicates ChEBI23375_s0;ChEBI29739_s0;ChEBI30939_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23375_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23375_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23375_s0.sdf

Formula	C₂₀H₃₆O₇P₂
MW	450.45
InChIKey	JCAIWDXKLCEQEO-HBAFCJMWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
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	5.54
logP	5.738
PSA	132.91
MR	115.54
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-440.14488
PM7_Total_Energy_ev	-5366.52832
PM7_Electronic_Energy_ev	-45606.56693
PM7_Dipole_Debye	2.72721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.406
PM7_LUMO_Energy_ev	-1.552
PM7_COSMO_Area_square_ang	444.79
PM7_COSMO_Volue_cubic_ang	545.88
PM7_Electron_Affinity_ev	1.552
PM7_Ionization_Energy_ev	9.406
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-5.479
PM7_Electronigativity_ev	5.479
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	3.8221850012732363
OPENEYE_Name	[(~{E})-5-[(1~{R},4~{a}~{R},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-enyl] phosphono hydrogen phosphate
SMILES	C1(=C)CCC2C(C1CCC(=CCOP(=O)(O)OP(=O)(O)O)C)(CCCC2(C)C)C
Canonical_SMILES	C/C(=CCO[P@](=O)(OP(=O)(O)O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CCCC2(C)C
InChI	1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/f/h21-22,24H
InChI_3D	1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20-/m1/s1
AuxInfo	1/1/N:14,2,16,17,15,7,19,5,20,6,3,9,8,18,4,1,10,11,13,12,21,23,24,22,25,26,27,28,29/E:(3,4)(21,22,23)(24,25)/F:14,2,16,17,15,7,19,5,20,6,3,9,8,18,4,1,10,11,13,12,23,24,21,25,22,26,27,28,29/E:(3,4)(21,22)/rA:65cCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s5;;s7;s7;s1;s6;s8s10s11;s9s11;s4;s12;s13;s13;s3;s4;s10s19;;;;;;s18;;d21s23s24s27;d22s25s26s27;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:;-.8653,-.5012,0;2.4498,-3.7378,0;2.7931,-2.7986,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.7781,-2.6263,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;3.0915,-4.5047,0;2.1514,-2.0317,0;1.5096,-1.2647,0;2.0742,-7.9638,0;5.1419,-5.3969,0;2.1994,-6.5551,0;3.4828,-8.089,0;5.0167,-6.8055,0;3.7332,-5.2717,0;3.608,-6.6803,0;2.8411,-7.3221,0;4.375,-6.0386,0;-.8646,-1.0012,0;-1.2987,-.2518,0;1.9573,-3.824,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5468,-.8811,0;2.1697,.7573,0;3.8643,-3.1188,0;3.692,-2.1338,0;4.2707,-2.5402,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;3.475,-4.1839,0;2.708,-4.8256,0;1.7679,-2.3525,0;2.5348,-1.7108,0;1.8931,-.9439,0;1.1262,-1.5856,0;1.7069,-6.6413,0;3.9754,-8.0028,0;5.5092,-6.7194,0;
Duplicates	ChEBI23375_s0;ChEBI29739_s0;ChEBI30939_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23375_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23375_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23375_s0.sdf