CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188026_s0_p0 (102387)

Formula C₂₇H₅₄NO₇P

MW 535.7

InChIKey YIRCYBYHGSZKPX-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 89

Rotat_Bonds 30

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.8

logP 7.281

PSA 138.12

MR 148.579

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -450.65532

PM7_Total_Energy_ev -6478.92552

PM7_Electronic_Energy_ev -68283.29363

PM7_Dipole_Debye 4.58771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.6

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 518.92

PM7_COSMO_Volue_cubic_ang 735.88

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 9.6

PM7_Energy_Gap_ev 9.104

PM7_Global_Hardness_ev 4.552

PM7_Global_Softness_ev 0.21968365553602812

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.138

PM7_Electrophilicity_ev 2.7990228471001757

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propyl] (~{Z})-docos-11-enoate

SMILES C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O

Canonical_SMILES CCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCCN)O)O

InChI 1/C27H54NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h11-12,26,29H,2-10,13-25,28H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C27H54NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h11-12,26,29H,2-10,13-25,28H2,1H3,(H,31,32)/b12-11-/t26-/m1/s1

AuxInfo 1/1/N:4,8,12,16,20,22,18,14,10,6,2,1,5,9,13,17,21,19,15,11,7,23,24,25,26,27,3,28,31,29,30,32,33,34,35,36/E:(31,32)/F:4,8,12,16,20,22,18,14,10,6,2,1,5,9,13,17,21,19,15,11,7,23,24,25,26,27,3,28,31,29,32,30,33,34,35,36/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;;s23;;;s25s26;s23;d3;;s27;;s3s25;s24;s26;d30s32s34s35;s1;s2;s4;s4;s4;s5;s5;s6;s6;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;s28;s28;s31;s32;/rC:;-.5,-.866,0;-5,8.6603,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;3.5,-7.7942,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;3,-6.9282,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;2.5,-6.0622,0;-2.5,4.3301,0;2,-5.1962,0;-11.0981,11.4904,0;-10.232,11.9904,0;-6.5,9.5263,0;-7.5,11.2583,0;-7,10.3923,0;-11.9641,10.9904,0;-4.5,9.5263,0;-9,13.8564,0;-7.866,9.8923,0;-7.634,13.4904,0;-6,8.6603,0;-9.366,12.4904,0;-8,12.1244,0;-8.5,12.9904,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-10.8481,11.0574,0;-11.3481,11.9234,0;-10.482,12.4234,0;-9.982,11.5574,0;-6.067,9.7763,0;-6.933,9.2763,0;-7.933,11.0083,0;-7.067,11.5083,0;-6.567,10.6423,0;-11.9641,10.4904,0;-12.3971,11.2404,0;-7.866,9.3923,0;-7.634,13.9904,0;

Duplicates ChEBI188026_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188026_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188026_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188026_s0_p0.sdf

Formula	C₂₇H₅₄NO₇P
MW	535.7
InChIKey	YIRCYBYHGSZKPX-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	89
Rotat_Bonds	30
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.8
logP	7.281
PSA	138.12
MR	148.579
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-450.65532
PM7_Total_Energy_ev	-6478.92552
PM7_Electronic_Energy_ev	-68283.29363
PM7_Dipole_Debye	4.58771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.6
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	518.92
PM7_COSMO_Volue_cubic_ang	735.88
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	9.6
PM7_Energy_Gap_ev	9.104
PM7_Global_Hardness_ev	4.552
PM7_Global_Softness_ev	0.21968365553602812
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.138
PM7_Electrophilicity_ev	2.7990228471001757
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propyl] (~{Z})-docos-11-enoate
SMILES	C(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCCN)O)O
InChI	1/C27H54NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h11-12,26,29H,2-10,13-25,28H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C27H54NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h11-12,26,29H,2-10,13-25,28H2,1H3,(H,31,32)/b12-11-/t26-/m1/s1
AuxInfo	1/1/N:4,8,12,16,20,22,18,14,10,6,2,1,5,9,13,17,21,19,15,11,7,23,24,25,26,27,3,28,31,29,30,32,33,34,35,36/E:(31,32)/F:4,8,12,16,20,22,18,14,10,6,2,1,5,9,13,17,21,19,15,11,7,23,24,25,26,27,3,28,31,29,32,30,33,34,35,36/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;;s23;;;s25s26;s23;d3;;s27;;s3s25;s24;s26;d30s32s34s35;s1;s2;s4;s4;s4;s5;s5;s6;s6;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;s28;s28;s31;s32;/rC:;-.5,-.866,0;-5,8.6603,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;-4.5,7.7942,0;4,-8.6603,0;-1,1.7321,0;.5,-2.5981,0;-4,6.9282,0;3.5,-7.7942,0;-1.5,2.5981,0;1,-3.4641,0;-3.5,6.0622,0;3,-6.9282,0;-2,3.4641,0;1.5,-4.3301,0;-3,5.1962,0;2.5,-6.0622,0;-2.5,4.3301,0;2,-5.1962,0;-11.0981,11.4904,0;-10.232,11.9904,0;-6.5,9.5263,0;-7.5,11.2583,0;-7,10.3923,0;-11.9641,10.9904,0;-4.5,9.5263,0;-9,13.8564,0;-7.866,9.8923,0;-7.634,13.4904,0;-6,8.6603,0;-9.366,12.4904,0;-8,12.1244,0;-8.5,12.9904,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-10.8481,11.0574,0;-11.3481,11.9234,0;-10.482,12.4234,0;-9.982,11.5574,0;-6.067,9.7763,0;-6.933,9.2763,0;-7.933,11.0083,0;-7.067,11.5083,0;-6.567,10.6423,0;-11.9641,10.4904,0;-12.3971,11.2404,0;-7.866,9.3923,0;-7.634,13.9904,0;
Duplicates	ChEBI188026_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188026_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188026_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188026_s0_p0.sdf