CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184909_s0_p0 (99596)

Formula C₃₁H₅₆NO₁₁P

MW 649.76

InChIKey UEDDAHACYJGEFH-XEXYUZHWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 99

Rotat_Bonds 35

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.19

logP 6.4435

PSA 201.72

MR 170.389

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -602.08602

PM7_Total_Energy_ev -8178.37429

PM7_Electronic_Energy_ev -91509.65975

PM7_Dipole_Debye 2.55914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.612

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 618.51

PM7_COSMO_Volue_cubic_ang 853.57

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 9.612

PM7_Energy_Gap_ev 9.024

PM7_Global_Hardness_ev 4.512

PM7_Global_Softness_ev 0.22163120567375885

PM7_Chemical_Potential_ev -5.1

PM7_Electronigativity_ev 5.1

PM7_Back_Donation_Energy_ev -1.128

PM7_Electrophilicity_ev 2.882313829787234

OPENEYE_Name (~{E},4~{R})-8-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4-hydroxy-8-oxo-oct-2-enoic acid

SMILES C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)O)C(=O)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C(=O)O)O)CO[P@](=O)(OCCN)O

InChI 1/C31H56NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(36)40-25-28(26-42-44(38,39)41-24-23-32)43-31(37)20-17-18-27(33)21-22-29(34)35/h9-10,21-22,27-28,33H,2-8,11-20,23-26,32H2,1H3,(H,34,35)(H,38,39)/f/h34,38H

InChI_3D 1S/C31H56NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(36)40-25-28(26-42-44(38,39)41-24-23-32)43-31(37)20-17-18-27(33)21-22-29(34)35/h9-10,21-22,27-28,33H,2-8,11-20,23-26,32H2,1H3,(H,34,35)(H,38,39)/b10-9-,22-21+/t27-,28-/m1/s1

AuxInfo 1/1/N:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,17,25,11,12,2,1,26,27,28,29,30,31,5,6,7,32,38,33,37,34,35,36,39,40,42,43,41,44/E:(34,35)(38,39)/F:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,17,25,11,12,2,1,26,27,28,29,30,31,5,6,7,32,38,37,33,34,35,39,36,40,42,43,41,44/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19s21;s20s22;s17;;s26;;;s2s25;s28s29;s26;d5;d6;d7;;s5;s30;;s6s28;s7s31;s27;s29;d36s39s42s43;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s37;s38;s39;/rC:;-.5,-.866,0;-5.1603,-12.0622,0;-6.0263,-11.5622,0;-.5,.866,0;1.7679,-8.0622,0;2,-5.1962,0;-12.9545,-15.5622,0;-4.2942,-11.5622,0;-6.8923,-12.0622,0;.9019,-8.5622,0;1.5,-4.3301,0;-12.0885,-15.0622,0;-3.4282,-11.0622,0;-7.7583,-12.5622,0;.0359,-9.0622,0;1,-3.4641,0;-11.2224,-14.5622,0;-2.5622,-10.5622,0;-8.6244,-13.0622,0;-.8301,-9.5622,0;-10.3564,-14.0622,0;-1.6962,-10.0622,0;-9.4904,-13.5622,0;.5,-2.5981,0;4.5981,-1.9641,0;5.0981,-2.8301,0;2.634,-6.5622,0;4.366,-5.5622,0;0,-1.7321,0;3.5,-6.0622,0;4.0981,-1.0981,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;6.9641,-4.0622,0;0,1.7321,0;-.866,-2.2321,0;6.5981,-5.4282,0;1.7679,-7.0622,0;3,-5.1962,0;5.5981,-3.6962,0;5.2321,-5.0622,0;6.0981,-4.5622,0;.5,0,0;-1,-.866,0;-5.1603,-12.5622,0;-6.0263,-11.0622,0;-12.7045,-15.9952,0;-13.2045,-15.1292,0;-13.3875,-15.8122,0;-4.5442,-11.1292,0;-4.0442,-11.9952,0;-6.6423,-12.4952,0;-7.1423,-11.6292,0;1.1519,-8.9952,0;.6519,-8.1292,0;1.067,-4.5801,0;1.933,-4.0801,0;-12.3385,-14.6292,0;-11.8385,-15.4952,0;-3.6782,-10.6292,0;-3.1782,-11.4952,0;-7.5083,-12.9952,0;-8.0083,-12.1292,0;.2859,-9.4952,0;-.2141,-8.6292,0;.567,-3.7141,0;1.433,-3.2141,0;-11.4724,-14.1292,0;-10.9724,-14.9952,0;-2.8122,-10.1292,0;-2.3122,-10.9952,0;-8.3744,-13.4952,0;-8.8744,-12.6292,0;-.5801,-9.9952,0;-1.0801,-9.1292,0;-10.6064,-13.6292,0;-10.1064,-14.4952,0;-1.9462,-9.6292,0;-1.4462,-10.4952,0;-9.2404,-13.9952,0;-9.7404,-13.1292,0;.067,-2.8481,0;.933,-2.3481,0;5.0311,-1.7141,0;4.1651,-2.2141,0;5.5311,-2.5801,0;4.6651,-3.0801,0;2.884,-6.9952,0;2.384,-6.1292,0;4.116,-5.1292,0;4.616,-5.9952,0;.433,-1.4821,0;3.75,-6.4952,0;4.3481,-.6651,0;3.5981,-1.0981,0;-.25,2.1651,0;-1.299,-1.9821,0;7.0981,-5.4282,0;

Duplicates ChEBI184909_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184909_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184909_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184909_s0_p0.sdf

Formula	C₃₁H₅₆NO₁₁P
MW	649.76
InChIKey	UEDDAHACYJGEFH-XEXYUZHWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	99
Rotat_Bonds	35
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.19
logP	6.4435
PSA	201.72
MR	170.389
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-602.08602
PM7_Total_Energy_ev	-8178.37429
PM7_Electronic_Energy_ev	-91509.65975
PM7_Dipole_Debye	2.55914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.612
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	618.51
PM7_COSMO_Volue_cubic_ang	853.57
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	9.612
PM7_Energy_Gap_ev	9.024
PM7_Global_Hardness_ev	4.512
PM7_Global_Softness_ev	0.22163120567375885
PM7_Chemical_Potential_ev	-5.1
PM7_Electronigativity_ev	5.1
PM7_Back_Donation_Energy_ev	-1.128
PM7_Electrophilicity_ev	2.882313829787234
OPENEYE_Name	(~{E},4~{R})-8-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4-hydroxy-8-oxo-oct-2-enoic acid
SMILES	C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)O)C(=O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C(=O)O)O)CO[P@](=O)(OCCN)O
InChI	1/C31H56NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(36)40-25-28(26-42-44(38,39)41-24-23-32)43-31(37)20-17-18-27(33)21-22-29(34)35/h9-10,21-22,27-28,33H,2-8,11-20,23-26,32H2,1H3,(H,34,35)(H,38,39)/f/h34,38H
InChI_3D	1S/C31H56NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(36)40-25-28(26-42-44(38,39)41-24-23-32)43-31(37)20-17-18-27(33)21-22-29(34)35/h9-10,21-22,27-28,33H,2-8,11-20,23-26,32H2,1H3,(H,34,35)(H,38,39)/b10-9-,22-21+/t27-,28-/m1/s1
AuxInfo	1/1/N:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,17,25,11,12,2,1,26,27,28,29,30,31,5,6,7,32,38,33,37,34,35,36,39,40,42,43,41,44/E:(34,35)(38,39)/F:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,17,25,11,12,2,1,26,27,28,29,30,31,5,6,7,32,38,37,33,34,35,39,36,40,42,43,41,44/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19s21;s20s22;s17;;s26;;;s2s25;s28s29;s26;d5;d6;d7;;s5;s30;;s6s28;s7s31;s27;s29;d36s39s42s43;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s37;s38;s39;/rC:;-.5,-.866,0;-5.1603,-12.0622,0;-6.0263,-11.5622,0;-.5,.866,0;1.7679,-8.0622,0;2,-5.1962,0;-12.9545,-15.5622,0;-4.2942,-11.5622,0;-6.8923,-12.0622,0;.9019,-8.5622,0;1.5,-4.3301,0;-12.0885,-15.0622,0;-3.4282,-11.0622,0;-7.7583,-12.5622,0;.0359,-9.0622,0;1,-3.4641,0;-11.2224,-14.5622,0;-2.5622,-10.5622,0;-8.6244,-13.0622,0;-.8301,-9.5622,0;-10.3564,-14.0622,0;-1.6962,-10.0622,0;-9.4904,-13.5622,0;.5,-2.5981,0;4.5981,-1.9641,0;5.0981,-2.8301,0;2.634,-6.5622,0;4.366,-5.5622,0;0,-1.7321,0;3.5,-6.0622,0;4.0981,-1.0981,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;6.9641,-4.0622,0;0,1.7321,0;-.866,-2.2321,0;6.5981,-5.4282,0;1.7679,-7.0622,0;3,-5.1962,0;5.5981,-3.6962,0;5.2321,-5.0622,0;6.0981,-4.5622,0;.5,0,0;-1,-.866,0;-5.1603,-12.5622,0;-6.0263,-11.0622,0;-12.7045,-15.9952,0;-13.2045,-15.1292,0;-13.3875,-15.8122,0;-4.5442,-11.1292,0;-4.0442,-11.9952,0;-6.6423,-12.4952,0;-7.1423,-11.6292,0;1.1519,-8.9952,0;.6519,-8.1292,0;1.067,-4.5801,0;1.933,-4.0801,0;-12.3385,-14.6292,0;-11.8385,-15.4952,0;-3.6782,-10.6292,0;-3.1782,-11.4952,0;-7.5083,-12.9952,0;-8.0083,-12.1292,0;.2859,-9.4952,0;-.2141,-8.6292,0;.567,-3.7141,0;1.433,-3.2141,0;-11.4724,-14.1292,0;-10.9724,-14.9952,0;-2.8122,-10.1292,0;-2.3122,-10.9952,0;-8.3744,-13.4952,0;-8.8744,-12.6292,0;-.5801,-9.9952,0;-1.0801,-9.1292,0;-10.6064,-13.6292,0;-10.1064,-14.4952,0;-1.9462,-9.6292,0;-1.4462,-10.4952,0;-9.2404,-13.9952,0;-9.7404,-13.1292,0;.067,-2.8481,0;.933,-2.3481,0;5.0311,-1.7141,0;4.1651,-2.2141,0;5.5311,-2.5801,0;4.6651,-3.0801,0;2.884,-6.9952,0;2.384,-6.1292,0;4.116,-5.1292,0;4.616,-5.9952,0;.433,-1.4821,0;3.75,-6.4952,0;4.3481,-.6651,0;3.5981,-1.0981,0;-.25,2.1651,0;-1.299,-1.9821,0;7.0981,-5.4282,0;
Duplicates	ChEBI184909_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184909_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184909_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184909_s0_p0.sdf