CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187591_s0_p0 (102001)

Formula C₄₄H₇₂NO₁₀P

MW 806.03

InChIKey SJECYIXDOHXWGK-ADLPPCJZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 41

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.49

logP 11.4224

PSA 181.49

MR 229.349

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -509.26374

PM7_Total_Energy_ev -9693.89242

PM7_Electronic_Energy_ev -126678.38507

PM7_Dipole_Debye 2.46152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 735.56

PM7_COSMO_Volue_cubic_ang 1127.77

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 2.9092617002034817

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCC=CCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C44H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27,40-41H,3-5,7,9-10,15-16,20,23,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H

InChI_3D 1S/C44H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27,40-41H,3-5,7,9-10,15-16,20,23,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-/t40-,41+/m1/s1

AuxInfo 1/1/N:19,18,31,25,37,11,33,7,27,21,13,3,9,1,23,20,5,2,6,24,4,10,22,14,8,28,12,34,26,38,32,39,35,36,29,30,41,42,40,44,43,15,16,17,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:19,18,31,25,37,11,33,7,27,21,13,3,9,1,23,20,5,2,6,24,4,10,22,14,8,28,12,34,26,38,32,39,35,36,29,30,41,42,40,44,43,15,16,17,45,46,47,50,48,51,49,52,55,54,53,56/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11s18;s12;s13;s14;s15;s16;s19;s26;s27;s28;s29s32;s30;s31s33;s34;s36s38;;;;s17s40;s41s42;s43;d15;d16;d17;;s17;;s15s41;s16s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s45;s50;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;11.7942,-2.4282,0;10.7942,-2.4282,0;.5,-2.5981,0;-1.634,3.0981,0;12.7942,-4.1603,0;9.7942,-.6962,0;0,-3.4641,0;-1.634,4.0981,0;13.7942,-4.1603,0;8.7942,-.6962,0;2.6962,6.5981,0;5.2942,5.366,0;8.5263,5.5,0;-2,-3.4641,0;16.2942,-8.4904,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;12.2942,-3.2942,0;10.2942,-1.5622,0;-1,-3.4641,0;-.7679,4.5981,0;14.2942,-5.0263,0;8.2942,.1699,0;1.8301,6.0981,0;5.7942,4.5,0;15.7942,-7.6244,0;.0981,5.0981,0;14.7942,-5.8923,0;7.7942,1.0359,0;.9641,5.5981,0;6.2942,3.634,0;15.2942,-6.7583,0;7.2942,1.9019,0;6.7942,2.768,0;8.8923,6.866,0;4.4282,6.5981,0;6.1603,7.5981,0;9.3923,6,0;5.2942,7.0981,0;9.8923,5.134,0;2.6962,7.5981,0;4.2942,5.366,0;8.5263,4.5,0;8.7583,9.0981,0;7.6603,6,0;7.3923,9.4641,0;3.5622,6.0981,0;5.7942,6.2321,0;8.3923,7.7321,0;7.0263,8.0981,0;7.8923,8.5981,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;12.0442,-1.9952,0;10.5442,-2.8612,0;1,-2.5981,0;-1.201,2.8481,0;12.5442,-4.5933,0;10.0442,-.2631,0;.25,-3.8971,0;-2.067,4.3481,0;14.0442,-3.7272,0;8.5442,-1.1292,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;15.8612,-8.7404,0;16.7272,-8.2404,0;16.5442,-8.9234,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,3.0311,0;-2.933,2.3481,0;11.8612,-3.5442,0;12.7272,-3.0442,0;10.7272,-1.3122,0;9.8612,-1.8122,0;-1,-2.9641,0;-1,-3.9641,0;-.5179,4.1651,0;-1.0179,5.0311,0;13.8612,-5.2763,0;14.7272,-4.7763,0;8.7272,.4199,0;7.8612,-.0801,0;1.5801,6.5311,0;2.0801,5.6651,0;5.3612,4.25,0;6.2272,4.75,0;16.2272,-7.3744,0;15.3612,-7.8744,0;.3481,4.6651,0;-.1519,5.5311,0;14.3612,-6.1423,0;15.2272,-5.6423,0;8.2272,1.2859,0;7.3612,.7859,0;.7141,6.0311,0;1.2141,5.1651,0;5.8612,3.384,0;6.7272,3.884,0;15.7272,-6.5083,0;14.8612,-7.0083,0;7.7272,2.1519,0;6.8612,1.6519,0;6.3612,2.518,0;7.2272,3.018,0;9.3253,7.116,0;8.4593,6.616,0;4.1782,7.0311,0;4.6782,6.1651,0;6.4103,7.1651,0;5.9103,8.0311,0;9.8253,6.25,0;5.0442,7.5311,0;9.6423,4.701,0;10.3923,5.134,0;7.2272,5.75,0;7.6423,9.8971,0;

Duplicates ChEBI187591_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187591_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187591_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187591_s0_p0.sdf

Formula	C₄₄H₇₂NO₁₀P
MW	806.03
InChIKey	SJECYIXDOHXWGK-ADLPPCJZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	41
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.49
logP	11.4224
PSA	181.49
MR	229.349
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-509.26374
PM7_Total_Energy_ev	-9693.89242
PM7_Electronic_Energy_ev	-126678.38507
PM7_Dipole_Debye	2.46152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	735.56
PM7_COSMO_Volue_cubic_ang	1127.77
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	2.9092617002034817
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C44H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27,40-41H,3-5,7,9-10,15-16,20,23,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D	1S/C44H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27,40-41H,3-5,7,9-10,15-16,20,23,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-/t40-,41+/m1/s1
AuxInfo	1/1/N:19,18,31,25,37,11,33,7,27,21,13,3,9,1,23,20,5,2,6,24,4,10,22,14,8,28,12,34,26,38,32,39,35,36,29,30,41,42,40,44,43,15,16,17,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:19,18,31,25,37,11,33,7,27,21,13,3,9,1,23,20,5,2,6,24,4,10,22,14,8,28,12,34,26,38,32,39,35,36,29,30,41,42,40,44,43,15,16,17,45,46,47,50,48,51,49,52,55,54,53,56/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11s18;s12;s13;s14;s15;s16;s19;s26;s27;s28;s29s32;s30;s31s33;s34;s36s38;;;;s17s40;s41s42;s43;d15;d16;d17;;s17;;s15s41;s16s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s45;s50;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;11.7942,-2.4282,0;10.7942,-2.4282,0;.5,-2.5981,0;-1.634,3.0981,0;12.7942,-4.1603,0;9.7942,-.6962,0;0,-3.4641,0;-1.634,4.0981,0;13.7942,-4.1603,0;8.7942,-.6962,0;2.6962,6.5981,0;5.2942,5.366,0;8.5263,5.5,0;-2,-3.4641,0;16.2942,-8.4904,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;12.2942,-3.2942,0;10.2942,-1.5622,0;-1,-3.4641,0;-.7679,4.5981,0;14.2942,-5.0263,0;8.2942,.1699,0;1.8301,6.0981,0;5.7942,4.5,0;15.7942,-7.6244,0;.0981,5.0981,0;14.7942,-5.8923,0;7.7942,1.0359,0;.9641,5.5981,0;6.2942,3.634,0;15.2942,-6.7583,0;7.2942,1.9019,0;6.7942,2.768,0;8.8923,6.866,0;4.4282,6.5981,0;6.1603,7.5981,0;9.3923,6,0;5.2942,7.0981,0;9.8923,5.134,0;2.6962,7.5981,0;4.2942,5.366,0;8.5263,4.5,0;8.7583,9.0981,0;7.6603,6,0;7.3923,9.4641,0;3.5622,6.0981,0;5.7942,6.2321,0;8.3923,7.7321,0;7.0263,8.0981,0;7.8923,8.5981,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;12.0442,-1.9952,0;10.5442,-2.8612,0;1,-2.5981,0;-1.201,2.8481,0;12.5442,-4.5933,0;10.0442,-.2631,0;.25,-3.8971,0;-2.067,4.3481,0;14.0442,-3.7272,0;8.5442,-1.1292,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;15.8612,-8.7404,0;16.7272,-8.2404,0;16.5442,-8.9234,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,3.0311,0;-2.933,2.3481,0;11.8612,-3.5442,0;12.7272,-3.0442,0;10.7272,-1.3122,0;9.8612,-1.8122,0;-1,-2.9641,0;-1,-3.9641,0;-.5179,4.1651,0;-1.0179,5.0311,0;13.8612,-5.2763,0;14.7272,-4.7763,0;8.7272,.4199,0;7.8612,-.0801,0;1.5801,6.5311,0;2.0801,5.6651,0;5.3612,4.25,0;6.2272,4.75,0;16.2272,-7.3744,0;15.3612,-7.8744,0;.3481,4.6651,0;-.1519,5.5311,0;14.3612,-6.1423,0;15.2272,-5.6423,0;8.2272,1.2859,0;7.3612,.7859,0;.7141,6.0311,0;1.2141,5.1651,0;5.8612,3.384,0;6.7272,3.884,0;15.7272,-6.5083,0;14.8612,-7.0083,0;7.7272,2.1519,0;6.8612,1.6519,0;6.3612,2.518,0;7.2272,3.018,0;9.3253,7.116,0;8.4593,6.616,0;4.1782,7.0311,0;4.6782,6.1651,0;6.4103,7.1651,0;5.9103,8.0311,0;9.8253,6.25,0;5.0442,7.5311,0;9.6423,4.701,0;10.3923,5.134,0;7.2272,5.75,0;7.6423,9.8971,0;
Duplicates	ChEBI187591_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187591_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187591_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187591_s0_p0.sdf