CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184603 (99302)

Formula C₃₁H₅₅O₁₁P

MW 634.74

InChIKey PIFCSAFEWFFJCA-AFHDQWIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 97

Rotat_Bonds 35

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.53

logP 6.9726

PSA 183.54

MR 167.271

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -630.51925

PM7_Total_Energy_ev -7980.05026

PM7_Electronic_Energy_ev -81561.58527

PM7_Dipole_Debye 5.36267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.285

PM7_LUMO_Energy_ev -1.289

PM7_COSMO_Area_square_ang 650.61

PM7_COSMO_Volue_cubic_ang 831.88

PM7_Electron_Affinity_ev 1.289

PM7_Ionization_Energy_ev 10.285

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -5.787

PM7_Electronigativity_ev 5.787

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 3.7226955313472656

OPENEYE_Name (~{E})-12-[(1~{R})-1-(hexadecanoyloxymethyl)-2-phosphonooxy-ethoxy]-4,12-dioxo-dodec-2-enoic acid

SMILES C(=CC(=O)O)C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C(=O)O)COP(=O)(O)O

InChI 1/C31H55O11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(35)40-25-28(26-41-43(37,38)39)42-31(36)22-19-16-13-14-17-20-27(32)23-24-29(33)34/h23-24,28H,2-22,25-26H2,1H3,(H,33,34)(H2,37,38,39)/f/h33,37-38H

InChI_3D 1S/C31H55O11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(35)40-25-28(26-41-43(37,38)39)42-31(36)22-19-16-13-14-17-20-27(32)23-24-29(33)34/h23-24,28H,2-22,25-26H2,1H3,(H,33,34)(H2,37,38,39)/b24-23+/t28-/m1/s1

AuxInfo 1/1/N:7,11,15,19,22,24,26,28,27,25,23,21,20,16,17,18,12,13,14,8,9,10,1,2,29,30,3,31,4,5,6,32,33,37,34,35,36,38,39,40,42,41,43/E:(33,34)(37,38,39)/F:7,11,15,19,22,24,26,28,27,25,23,21,20,16,17,18,12,13,14,8,9,10,1,2,29,30,3,31,4,5,6,32,37,33,34,35,38,39,36,40,42,41,43/E:(37,38)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23;s24;s25;s26s27;;;s29s30;d3;d4;d5;d6;;s4;;;s5s29;s6s31;s30;d36s38s39s42;s1;s2;s7;s7;s7;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;s30;s31;s37;s38;s39;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-10.866,-.768,0;-8.5,.866,0;-10.866,-15.768,0;-1.5,.866,0;-10.866,-1.768,0;-7.5,.866,0;-10.866,-14.768,0;-2.5,.866,0;-10.866,-2.768,0;-6.5,.866,0;-10.866,-13.768,0;-3.5,.866,0;-10.866,-3.768,0;-5.5,.866,0;-10.866,-12.768,0;-4.5,.866,0;-10.866,-4.768,0;-10.866,-11.768,0;-10.866,-5.768,0;-10.866,-10.768,0;-10.866,-6.768,0;-10.866,-9.768,0;-10.866,-7.768,0;-10.866,-8.768,0;-10,.732,0;-10,2.732,0;-10,1.732,0;0,1.7321,0;1,-1.7321,0;-11.732,-.268,0;-9,0,0;-10,5.732,0;-.5,-2.5981,0;-11,4.732,0;-9,4.732,0;-10,-.268,0;-9,1.732,0;-10,3.732,0;-10,4.732,0;.5,0,0;-1,-.866,0;-11.366,-15.768,0;-10.366,-15.768,0;-10.866,-16.268,0;-1.5,1.366,0;-1.5,.366,0;-11.366,-1.768,0;-10.366,-1.768,0;-7.5,.366,0;-7.5,1.366,0;-10.366,-14.768,0;-11.366,-14.768,0;-2.5,1.366,0;-2.5,.366,0;-11.366,-2.768,0;-10.366,-2.768,0;-6.5,.366,0;-6.5,1.366,0;-10.366,-13.768,0;-11.366,-13.768,0;-3.5,1.366,0;-3.5,.366,0;-11.366,-3.768,0;-10.366,-3.768,0;-5.5,.366,0;-5.5,1.366,0;-10.366,-12.768,0;-11.366,-12.768,0;-4.5,1.366,0;-4.5,.366,0;-11.366,-4.768,0;-10.366,-4.768,0;-10.366,-11.768,0;-11.366,-11.768,0;-11.366,-5.768,0;-10.366,-5.768,0;-10.366,-10.768,0;-11.366,-10.768,0;-11.366,-6.768,0;-10.366,-6.768,0;-10.366,-9.768,0;-11.366,-9.768,0;-11.366,-7.768,0;-10.366,-7.768,0;-10.366,-8.768,0;-11.366,-8.768,0;-10.5,.732,0;-9.5,.732,0;-9.5,2.732,0;-10.5,2.732,0;-10.5,1.732,0;-.25,-3.0311,0;-11.25,5.1651,0;-8.75,4.299,0;

Duplicates ChEBI184603

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184603.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184603.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184603.sdf

Formula	C₃₁H₅₅O₁₁P
MW	634.74
InChIKey	PIFCSAFEWFFJCA-AFHDQWIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	97
Rotat_Bonds	35
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.53
logP	6.9726
PSA	183.54
MR	167.271
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-630.51925
PM7_Total_Energy_ev	-7980.05026
PM7_Electronic_Energy_ev	-81561.58527
PM7_Dipole_Debye	5.36267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.285
PM7_LUMO_Energy_ev	-1.289
PM7_COSMO_Area_square_ang	650.61
PM7_COSMO_Volue_cubic_ang	831.88
PM7_Electron_Affinity_ev	1.289
PM7_Ionization_Energy_ev	10.285
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-5.787
PM7_Electronigativity_ev	5.787
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	3.7226955313472656
OPENEYE_Name	(~{E})-12-[(1~{R})-1-(hexadecanoyloxymethyl)-2-phosphonooxy-ethoxy]-4,12-dioxo-dodec-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)/C=C/C(=O)O)COP(=O)(O)O
InChI	1/C31H55O11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(35)40-25-28(26-41-43(37,38)39)42-31(36)22-19-16-13-14-17-20-27(32)23-24-29(33)34/h23-24,28H,2-22,25-26H2,1H3,(H,33,34)(H2,37,38,39)/f/h33,37-38H
InChI_3D	1S/C31H55O11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(35)40-25-28(26-41-43(37,38)39)42-31(36)22-19-16-13-14-17-20-27(32)23-24-29(33)34/h23-24,28H,2-22,25-26H2,1H3,(H,33,34)(H2,37,38,39)/b24-23+/t28-/m1/s1
AuxInfo	1/1/N:7,11,15,19,22,24,26,28,27,25,23,21,20,16,17,18,12,13,14,8,9,10,1,2,29,30,3,31,4,5,6,32,33,37,34,35,36,38,39,40,42,41,43/E:(33,34)(37,38,39)/F:7,11,15,19,22,24,26,28,27,25,23,21,20,16,17,18,12,13,14,8,9,10,1,2,29,30,3,31,4,5,6,32,37,33,34,35,38,39,36,40,42,41,43/E:(37,38)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23;s24;s25;s26s27;;;s29s30;d3;d4;d5;d6;;s4;;;s5s29;s6s31;s30;d36s38s39s42;s1;s2;s7;s7;s7;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;s30;s31;s37;s38;s39;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-10.866,-.768,0;-8.5,.866,0;-10.866,-15.768,0;-1.5,.866,0;-10.866,-1.768,0;-7.5,.866,0;-10.866,-14.768,0;-2.5,.866,0;-10.866,-2.768,0;-6.5,.866,0;-10.866,-13.768,0;-3.5,.866,0;-10.866,-3.768,0;-5.5,.866,0;-10.866,-12.768,0;-4.5,.866,0;-10.866,-4.768,0;-10.866,-11.768,0;-10.866,-5.768,0;-10.866,-10.768,0;-10.866,-6.768,0;-10.866,-9.768,0;-10.866,-7.768,0;-10.866,-8.768,0;-10,.732,0;-10,2.732,0;-10,1.732,0;0,1.7321,0;1,-1.7321,0;-11.732,-.268,0;-9,0,0;-10,5.732,0;-.5,-2.5981,0;-11,4.732,0;-9,4.732,0;-10,-.268,0;-9,1.732,0;-10,3.732,0;-10,4.732,0;.5,0,0;-1,-.866,0;-11.366,-15.768,0;-10.366,-15.768,0;-10.866,-16.268,0;-1.5,1.366,0;-1.5,.366,0;-11.366,-1.768,0;-10.366,-1.768,0;-7.5,.366,0;-7.5,1.366,0;-10.366,-14.768,0;-11.366,-14.768,0;-2.5,1.366,0;-2.5,.366,0;-11.366,-2.768,0;-10.366,-2.768,0;-6.5,.366,0;-6.5,1.366,0;-10.366,-13.768,0;-11.366,-13.768,0;-3.5,1.366,0;-3.5,.366,0;-11.366,-3.768,0;-10.366,-3.768,0;-5.5,.366,0;-5.5,1.366,0;-10.366,-12.768,0;-11.366,-12.768,0;-4.5,1.366,0;-4.5,.366,0;-11.366,-4.768,0;-10.366,-4.768,0;-10.366,-11.768,0;-11.366,-11.768,0;-11.366,-5.768,0;-10.366,-5.768,0;-10.366,-10.768,0;-11.366,-10.768,0;-11.366,-6.768,0;-10.366,-6.768,0;-10.366,-9.768,0;-11.366,-9.768,0;-11.366,-7.768,0;-10.366,-7.768,0;-10.366,-8.768,0;-11.366,-8.768,0;-10.5,.732,0;-9.5,.732,0;-9.5,2.732,0;-10.5,2.732,0;-10.5,1.732,0;-.25,-3.0311,0;-11.25,5.1651,0;-8.75,4.299,0;
Duplicates	ChEBI184603
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184603.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184603.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184603.sdf