CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15442_s0 (4955)

Formula C₃₀H₅₂O₇P₂

MW 586.68

InChIKey ATZKAUGGNMSCCY-FSDJKJBSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 91

Rotat_Bonds 21

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 2

XLogP3 0

XLogP 6.05

logP 9.3571

PSA 132.91

MR 164.562

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -444.01762

PM7_Total_Energy_ev -6810.48446

PM7_Electronic_Energy_ev -72743.58333

PM7_Dipole_Debye 1.66602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 564.7

PM7_COSMO_Volue_cubic_ang 775.66

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -5.0655

PM7_Electronigativity_ev 5.0655

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 3.3545940972676167

OPENEYE_Name [(1~{S},2~{S},3~{S})-2-[(3~{E})-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1~{Z},5~{E})-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl phosphono hydrogen phosphate

SMILES C(=C(C)CCC=C(C)CCC=C(C)C)C1C(C1(C)CCC=C(C)CCC=C(C)C)COP(=O)(O)OP(=O)(O)O

Canonical_SMILES C/C(=CCC/C(=C[C@H]1[C@@H]([C@@]1(C)CC/C=C(/CCC=C(C)C)C)CO[P@@](=O)(OP(=O)(O)O)O)/C)/CCC=C(C)C

InChI 1/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/f/h31-32,34H

InChI_3D 1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21-/t28-,29-,30-/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,20,14,21,22,23,24,25,2,3,27,28,4,26,5,30,1,29,7,8,9,10,6,11,12,13,31,33,34,32,35,36,37,38,39/E:(1,2)(3,4)(31,32,33)(34,35)/F:15,16,17,18,19,20,14,21,22,23,24,25,2,3,27,28,4,26,5,30,1,29,7,8,9,10,6,11,12,13,33,34,31,35,32,36,37,38,39/E:(1,2)(3,4)(31,32)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;w1;d2;d3;w4;w5;s1;s11;s11s12;s6;s7;s7;s8;s8;s9;s10;s13;s2;s3;s4;s5;s6s24;s9s22;s10s23;s12;s13s25;;;;;;s29;;d31s33s34s37;d32s35s36s37;s1;s2;s3;s4;s5;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;s35;/rC:-.1733,-.9849,0;-3.1653,-2.9968,0;4.9244,5.7081,0;.0731,-4.582,0;2.7988,2.7957,0;.593,-1.6274,0;-2.992,-2.012,0;5.8639,5.3658,0;-.8665,-4.9244,0;2.6255,3.7806,0;;1,0,0;.5,.8682,0;1.5326,-1.285,0;-3.7583,-1.3694,0;-2.0524,-1.6696,0;6.0372,4.3809,0;6.6302,6.0083,0;-1.0398,-5.9092,0;1.686,4.123,0;-.2663,1.5107,0;-2.399,-3.6393,0;4.1581,5.0656,0;.2464,-3.5971,0;2.0326,2.1532,0;.4197,-2.6123,0;-1.6327,-4.2818,0;3.3918,4.4231,0;2.6449,.5973,0;1.2663,1.5107,0;5.5488,-1.5398,0;4.1834,2.22,0;4.2675,-.9412,0;6.1474,-.2585,0;5.4647,1.6214,0;3.5848,.9387,0;4.8661,.3401,0;5.2075,-.5999,0;4.5248,1.28,0;-.6431,-1.1561,0;-3.6351,-3.168,0;4.8377,6.2006,0;.4562,-4.9032,0;3.2686,2.6246,0;-.47,.1707,0;1.0866,-.4924,0;1.3614,-.8152,0;2.0023,-1.1138,0;1.7037,-1.7548,0;-4.0795,-1.7526,0;-3.437,-.9863,0;-4.1414,-1.0482,0;-2.2236,-1.1998,0;-1.5826,-1.4984,0;-1.8812,-2.1394,0;6.5297,4.4675,0;5.5448,4.2943,0;6.1239,3.8885,0;6.9515,5.6251,0;6.309,6.3914,0;7.0134,6.3295,0;-.5473,-5.9959,0;-1.5322,-5.8226,0;-1.1264,-6.4017,0;1.8572,4.5927,0;1.5148,3.6532,0;1.2162,4.2941,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;-2.0778,-3.2562,0;-2.7203,-4.0225,0;3.8368,5.4488,0;4.4793,4.6825,0;-.246,-3.5105,0;.7388,-3.6838,0;2.3538,1.7701,0;1.7113,2.5364,0;.9121,-2.6989,0;-.0727,-2.5256,0;-1.954,-4.665,0;-1.3115,-3.8987,0;3.7131,4.04,0;3.0706,4.8063,0;2.4742,1.0673,0;2.8156,.1274,0;.945,1.8938,0;1.5875,1.1276,0;4.1803,-1.4335,0;6.2346,.2338,0;5.5519,2.1137,0;

Duplicates ChEBI15442_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15442_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15442_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15442_s0.sdf

Formula	C₃₀H₅₂O₇P₂
MW	586.68
InChIKey	ATZKAUGGNMSCCY-FSDJKJBSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	91
Rotat_Bonds	21
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	2
XLogP3	0
XLogP	6.05
logP	9.3571
PSA	132.91
MR	164.562
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-444.01762
PM7_Total_Energy_ev	-6810.48446
PM7_Electronic_Energy_ev	-72743.58333
PM7_Dipole_Debye	1.66602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	564.7
PM7_COSMO_Volue_cubic_ang	775.66
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-5.0655
PM7_Electronigativity_ev	5.0655
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	3.3545940972676167
OPENEYE_Name	[(1~{S},2~{S},3~{S})-2-[(3~{E})-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1~{Z},5~{E})-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl phosphono hydrogen phosphate
SMILES	C(=C(C)CCC=C(C)CCC=C(C)C)C1C(C1(C)CCC=C(C)CCC=C(C)C)COP(=O)(O)OP(=O)(O)O
Canonical_SMILES	C/C(=CCC/C(=C[C@H]1[C@@H]([C@@]1(C)CC/C=C(/CCC=C(C)C)C)CO[P@@](=O)(OP(=O)(O)O)O)/C)/CCC=C(C)C
InChI	1/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/f/h31-32,34H
InChI_3D	1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21-/t28-,29-,30-/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,20,14,21,22,23,24,25,2,3,27,28,4,26,5,30,1,29,7,8,9,10,6,11,12,13,31,33,34,32,35,36,37,38,39/E:(1,2)(3,4)(31,32,33)(34,35)/F:15,16,17,18,19,20,14,21,22,23,24,25,2,3,27,28,4,26,5,30,1,29,7,8,9,10,6,11,12,13,33,34,31,35,32,36,37,38,39/E:(1,2)(3,4)(31,32)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;w1;d2;d3;w4;w5;s1;s11;s11s12;s6;s7;s7;s8;s8;s9;s10;s13;s2;s3;s4;s5;s6s24;s9s22;s10s23;s12;s13s25;;;;;;s29;;d31s33s34s37;d32s35s36s37;s1;s2;s3;s4;s5;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;s35;/rC:-.1733,-.9849,0;-3.1653,-2.9968,0;4.9244,5.7081,0;.0731,-4.582,0;2.7988,2.7957,0;.593,-1.6274,0;-2.992,-2.012,0;5.8639,5.3658,0;-.8665,-4.9244,0;2.6255,3.7806,0;;1,0,0;.5,.8682,0;1.5326,-1.285,0;-3.7583,-1.3694,0;-2.0524,-1.6696,0;6.0372,4.3809,0;6.6302,6.0083,0;-1.0398,-5.9092,0;1.686,4.123,0;-.2663,1.5107,0;-2.399,-3.6393,0;4.1581,5.0656,0;.2464,-3.5971,0;2.0326,2.1532,0;.4197,-2.6123,0;-1.6327,-4.2818,0;3.3918,4.4231,0;2.6449,.5973,0;1.2663,1.5107,0;5.5488,-1.5398,0;4.1834,2.22,0;4.2675,-.9412,0;6.1474,-.2585,0;5.4647,1.6214,0;3.5848,.9387,0;4.8661,.3401,0;5.2075,-.5999,0;4.5248,1.28,0;-.6431,-1.1561,0;-3.6351,-3.168,0;4.8377,6.2006,0;.4562,-4.9032,0;3.2686,2.6246,0;-.47,.1707,0;1.0866,-.4924,0;1.3614,-.8152,0;2.0023,-1.1138,0;1.7037,-1.7548,0;-4.0795,-1.7526,0;-3.437,-.9863,0;-4.1414,-1.0482,0;-2.2236,-1.1998,0;-1.5826,-1.4984,0;-1.8812,-2.1394,0;6.5297,4.4675,0;5.5448,4.2943,0;6.1239,3.8885,0;6.9515,5.6251,0;6.309,6.3914,0;7.0134,6.3295,0;-.5473,-5.9959,0;-1.5322,-5.8226,0;-1.1264,-6.4017,0;1.8572,4.5927,0;1.5148,3.6532,0;1.2162,4.2941,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;-2.0778,-3.2562,0;-2.7203,-4.0225,0;3.8368,5.4488,0;4.4793,4.6825,0;-.246,-3.5105,0;.7388,-3.6838,0;2.3538,1.7701,0;1.7113,2.5364,0;.9121,-2.6989,0;-.0727,-2.5256,0;-1.954,-4.665,0;-1.3115,-3.8987,0;3.7131,4.04,0;3.0706,4.8063,0;2.4742,1.0673,0;2.8156,.1274,0;.945,1.8938,0;1.5875,1.1276,0;4.1803,-1.4335,0;6.2346,.2338,0;5.5519,2.1137,0;
Duplicates	ChEBI15442_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15442_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15442_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15442_s0.sdf