CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186922_s0_p0 (101397)

Formula C₃₀H₅₄NO₁₁P

MW 635.73

InChIKey HBDOLRKWTNOIOD-GVNRTFHHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 96

Rotat_Bonds 34

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 2

XLogP3 0

XLogP 4.7

logP 6.0534

PSA 201.72

MR 165.582

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -597.38276

PM7_Total_Energy_ev -8028.43534

PM7_Electronic_Energy_ev -89182.39735

PM7_Dipole_Debye 4.11165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 597.1

PM7_COSMO_Volue_cubic_ang 839.58

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 8.783

PM7_Global_Hardness_ev 4.3915

PM7_Global_Softness_ev 0.22771262666514858

PM7_Chemical_Potential_ev -5.0555

PM7_Electronigativity_ev 5.0555

PM7_Back_Donation_Energy_ev -1.097875

PM7_Electrophilicity_ev 2.9099487931230787

OPENEYE_Name (~{E},4~{R})-7-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4-hydroxy-7-oxo-hept-2-enoic acid

SMILES C(=CC(CCC(=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)CC[C@H](/C=C/C(=O)O)O)CO[P@](=O)(OCCN)O

InChI 1/C30H54NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,18,20,26-27,32H,2-8,11-17,19,21-25,31H2,1H3,(H,33,34)(H,37,38)/f/h33,37H

InChI_3D 1S/C30H54NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,18,20,26-27,32H,2-8,11-17,19,21-25,31H2,1H3,(H,33,34)(H,37,38)/b10-9-,20-18+/t26-,27+/m0/s1

AuxInfo 1/1/N:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,11,2,17,1,12,25,26,27,28,29,30,5,6,7,31,37,32,36,33,34,35,38,39,41,42,40,43/E:(33,34)(37,38)/F:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,11,2,17,1,12,25,26,27,28,29,30,5,6,7,31,37,36,32,33,34,38,35,39,41,42,40,43/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19s21;s20s22;;s25;;;s2s17;s27s28;s25;d5;d6;d7;;s5;s29;;s6s27;s7s30;s26;s28;d35s38s41s42;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;s30;s31;s31;s36;s37;s38;/rC:;-.5,-.866,0;-5.6603,-11.1962,0;-6.5263,-10.6962,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-13.4545,-14.6962,0;-4.7942,-10.6962,0;-7.3923,-11.1962,0;.4019,-7.6962,0;1,-3.4641,0;-12.5885,-14.1962,0;-3.9282,-10.1962,0;-8.2583,-11.6962,0;-.4641,-8.1962,0;.5,-2.5981,0;-11.7224,-13.6962,0;-3.0622,-9.6962,0;-9.1244,-12.1962,0;-1.3301,-8.6962,0;-10.8564,-13.1962,0;-2.1962,-9.1962,0;-9.9904,-12.6962,0;4.0981,-1.0981,0;4.5981,-1.9641,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;3,-5.1962,0;3.5981,-.2321,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.4641,-3.1962,0;0,1.7321,0;.866,-1.2321,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;5.0981,-2.8301,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-5.6603,-11.6962,0;-6.5263,-10.1962,0;-13.2045,-15.1292,0;-13.7045,-14.2631,0;-13.8875,-14.9462,0;-5.0442,-10.2631,0;-4.5442,-11.1292,0;-7.1423,-11.6292,0;-7.6423,-10.7631,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-12.8385,-13.7631,0;-12.3385,-14.6292,0;-4.1782,-9.7631,0;-3.6782,-10.6292,0;-8.0083,-12.1292,0;-8.5083,-11.2631,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-11.9724,-13.2631,0;-11.4724,-14.1292,0;-3.3122,-9.2631,0;-2.8122,-10.1292,0;-8.8744,-12.6292,0;-9.3744,-11.7631,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-11.1064,-12.7631,0;-10.6064,-13.6292,0;-2.4462,-8.7631,0;-1.9462,-9.6292,0;-9.7404,-13.1292,0;-10.2404,-12.2631,0;3.6651,-1.3481,0;4.5311,-.8481,0;5.0311,-1.7141,0;4.1651,-2.2141,0;2.384,-6.1292,0;1.884,-5.2631,0;3.616,-4.2631,0;4.116,-5.1292,0;-.433,-1.9821,0;3.25,-5.6292,0;3.0981,-.2321,0;3.8481,.201,0;-.25,2.1651,0;1.299,-1.4821,0;6.5981,-4.5622,0;

Duplicates ChEBI186922_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186922_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186922_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186922_s0_p0.sdf

Formula	C₃₀H₅₄NO₁₁P
MW	635.73
InChIKey	HBDOLRKWTNOIOD-GVNRTFHHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	96
Rotat_Bonds	34
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	2
XLogP3	0
XLogP	4.7
logP	6.0534
PSA	201.72
MR	165.582
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-597.38276
PM7_Total_Energy_ev	-8028.43534
PM7_Electronic_Energy_ev	-89182.39735
PM7_Dipole_Debye	4.11165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	597.1
PM7_COSMO_Volue_cubic_ang	839.58
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	8.783
PM7_Global_Hardness_ev	4.3915
PM7_Global_Softness_ev	0.22771262666514858
PM7_Chemical_Potential_ev	-5.0555
PM7_Electronigativity_ev	5.0555
PM7_Back_Donation_Energy_ev	-1.097875
PM7_Electrophilicity_ev	2.9099487931230787
OPENEYE_Name	(~{E},4~{R})-7-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4-hydroxy-7-oxo-hept-2-enoic acid
SMILES	C(=CC(CCC(=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)CC[C@H](/C=C/C(=O)O)O)CO[P@](=O)(OCCN)O
InChI	1/C30H54NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,18,20,26-27,32H,2-8,11-17,19,21-25,31H2,1H3,(H,33,34)(H,37,38)/f/h33,37H
InChI_3D	1S/C30H54NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(35)39-24-27(25-41-43(37,38)40-23-22-31)42-30(36)21-19-26(32)18-20-28(33)34/h9-10,18,20,26-27,32H,2-8,11-17,19,21-25,31H2,1H3,(H,33,34)(H,37,38)/b10-9-,20-18+/t26-,27+/m0/s1
AuxInfo	1/1/N:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,11,2,17,1,12,25,26,27,28,29,30,5,6,7,31,37,32,36,33,34,35,38,39,41,42,40,43/E:(33,34)(37,38)/F:8,13,18,22,24,20,15,10,4,3,9,14,19,23,21,16,11,2,17,1,12,25,26,27,28,29,30,5,6,7,31,37,36,32,33,34,38,35,39,41,42,40,43/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19s21;s20s22;;s25;;;s2s17;s27s28;s25;d5;d6;d7;;s5;s29;;s6s27;s7s30;s26;s28;d35s38s41s42;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;s30;s31;s31;s36;s37;s38;/rC:;-.5,-.866,0;-5.6603,-11.1962,0;-6.5263,-10.6962,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-13.4545,-14.6962,0;-4.7942,-10.6962,0;-7.3923,-11.1962,0;.4019,-7.6962,0;1,-3.4641,0;-12.5885,-14.1962,0;-3.9282,-10.1962,0;-8.2583,-11.6962,0;-.4641,-8.1962,0;.5,-2.5981,0;-11.7224,-13.6962,0;-3.0622,-9.6962,0;-9.1244,-12.1962,0;-1.3301,-8.6962,0;-10.8564,-13.1962,0;-2.1962,-9.1962,0;-9.9904,-12.6962,0;4.0981,-1.0981,0;4.5981,-1.9641,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;3,-5.1962,0;3.5981,-.2321,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;6.4641,-3.1962,0;0,1.7321,0;.866,-1.2321,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;5.0981,-2.8301,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-5.6603,-11.6962,0;-6.5263,-10.1962,0;-13.2045,-15.1292,0;-13.7045,-14.2631,0;-13.8875,-14.9462,0;-5.0442,-10.2631,0;-4.5442,-11.1292,0;-7.1423,-11.6292,0;-7.6423,-10.7631,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-12.8385,-13.7631,0;-12.3385,-14.6292,0;-4.1782,-9.7631,0;-3.6782,-10.6292,0;-8.0083,-12.1292,0;-8.5083,-11.2631,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-11.9724,-13.2631,0;-11.4724,-14.1292,0;-3.3122,-9.2631,0;-2.8122,-10.1292,0;-8.8744,-12.6292,0;-9.3744,-11.7631,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-11.1064,-12.7631,0;-10.6064,-13.6292,0;-2.4462,-8.7631,0;-1.9462,-9.6292,0;-9.7404,-13.1292,0;-10.2404,-12.2631,0;3.6651,-1.3481,0;4.5311,-.8481,0;5.0311,-1.7141,0;4.1651,-2.2141,0;2.384,-6.1292,0;1.884,-5.2631,0;3.616,-4.2631,0;4.116,-5.1292,0;-.433,-1.9821,0;3.25,-5.6292,0;3.0981,-.2321,0;3.8481,.201,0;-.25,2.1651,0;1.299,-1.4821,0;6.5981,-4.5622,0;
Duplicates	ChEBI186922_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186922_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186922_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186922_s0_p0.sdf