CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186345_s0_p0 (100886)

Formula C₄₅H₇₆NO₁₀P

MW 822.07

InChIKey BRSIOWAFYFTOBM-RGVJGEEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 57

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 43

Unbranched_Chain 21

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 7.64

logP 12.0365

PSA 181.49

MR 234.63

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -550.84472

PM7_Total_Energy_ev -9871.68451

PM7_Electronic_Energy_ev -141614.98343

PM7_Dipole_Debye 5.45698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 674.66

PM7_COSMO_Volue_cubic_ang 1140.97

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 2.8133073200417296

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

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

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C45H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25-26,41-42H,3-9,14-15,20,23-24,27-40,46H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H

InChI_3D 1S/C45H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25-26,41-42H,3-9,14-15,20,23-24,27-40,46H2,1-2H3,(H,49,50)(H,51,52)/b12-10-,13-11-,18-16-,19-17-,22-21-,26-25-/t41-,42+/m1/s1

AuxInfo 1/1/N:17,16,29,28,36,30,31,24,22,11,9,7,5,21,19,8,3,12,1,18,2,4,20,25,6,10,33,23,38,32,40,37,39,34,35,26,27,42,43,41,45,44,13,14,15,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:17,16,29,28,36,30,31,24,22,11,9,7,5,21,19,8,3,12,1,18,2,4,20,25,6,10,33,23,38,32,40,37,39,34,35,26,27,42,43,41,45,44,13,14,15,46,47,48,51,49,52,50,53,56,55,54,57/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s16;s17;s24s28;s22;s23;s25;s26;s27;s29s31;s32s34;s33;s35;s38s39;;;;s15s41;s42s43;s44;d13;d14;d15;;s15;;s13s42;s14s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s46;s51;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;10.5,14.5981,0;10.5,12.5981,0;-3,-1.7321,0;2,1.7321,0;11.366,15.0981,0;9.634,12.0981,0;8,1.732,0;9.634,4.0981,0;12.5,5.5981,0;11.366,19.0981,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.5,13.5981,0;-2.5,-2.5981,0;3,1.7321,0;11.366,16.0981,0;9.634,11.0981,0;7,1.732,0;9.634,5.0981,0;11.366,18.0981,0;-1,-5.1962,0;11.366,17.0981,0;-2,-3.4641,0;4,1.7321,0;9.634,10.0981,0;6,1.732,0;9.634,6.0981,0;-1.5,-4.3301,0;5,1.732,0;9.634,9.0981,0;9.634,7.0981,0;9.634,8.0981,0;13.5,4.5981,0;9.5,2.5981,0;11.5,2.5981,0;13.5,5.5981,0;10.5,2.5981,0;13.5,6.5981,0;8.5,.866,0;8.768,3.5981,0;12,6.4641,0;14.5,2.5981,0;12,4.732,0;13.5,1.5981,0;8.5,2.5981,0;10.5,3.5981,0;13.5,3.5981,0;12.5,2.5981,0;13.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;10.067,14.8481,0;10.933,12.3481,0;-3.5,-1.7321,0;1.75,1.299,0;11.799,14.8481,0;9.201,12.3481,0;10.866,19.0981,0;11.866,19.0981,0;11.366,19.5981,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;11,13.5981,0;10,13.5981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.2321,0;3,1.2321,0;10.866,16.0981,0;11.866,16.0981,0;10.134,11.0981,0;9.134,11.0981,0;7,1.232,0;7,2.232,0;9.134,5.0981,0;10.134,5.0981,0;11.866,18.0981,0;10.866,18.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;10.866,17.0981,0;11.866,17.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.2321,0;4,1.2321,0;10.134,10.0981,0;9.134,10.0981,0;6,1.232,0;6,2.232,0;9.134,6.0981,0;10.134,6.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5,2.232,0;5,1.232,0;10.134,9.0981,0;9.134,9.0981,0;9.134,7.0981,0;10.134,7.0981,0;10.134,8.0981,0;9.134,8.0981,0;14,4.5981,0;13,4.5981,0;9.5,2.0981,0;9.5,3.0981,0;11.5,3.0981,0;11.5,2.0981,0;14,5.5981,0;10.5,2.0981,0;13.067,6.8481,0;13.933,6.8481,0;11.5,4.732,0;13.933,1.3481,0;

Duplicates ChEBI186345_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186345_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186345_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186345_s0_p0.sdf

Formula	C₄₅H₇₆NO₁₀P
MW	822.07
InChIKey	BRSIOWAFYFTOBM-RGVJGEEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	57
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	43
Unbranched_Chain	21
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	7.64
logP	12.0365
PSA	181.49
MR	234.63
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-550.84472
PM7_Total_Energy_ev	-9871.68451
PM7_Electronic_Energy_ev	-141614.98343
PM7_Dipole_Debye	5.45698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	674.66
PM7_COSMO_Volue_cubic_ang	1140.97
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	2.8133073200417296
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCC=CCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C45H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25-26,41-42H,3-9,14-15,20,23-24,27-40,46H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D	1S/C45H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25-26,41-42H,3-9,14-15,20,23-24,27-40,46H2,1-2H3,(H,49,50)(H,51,52)/b12-10-,13-11-,18-16-,19-17-,22-21-,26-25-/t41-,42+/m1/s1
AuxInfo	1/1/N:17,16,29,28,36,30,31,24,22,11,9,7,5,21,19,8,3,12,1,18,2,4,20,25,6,10,33,23,38,32,40,37,39,34,35,26,27,42,43,41,45,44,13,14,15,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:17,16,29,28,36,30,31,24,22,11,9,7,5,21,19,8,3,12,1,18,2,4,20,25,6,10,33,23,38,32,40,37,39,34,35,26,27,42,43,41,45,44,13,14,15,46,47,48,51,49,52,50,53,56,55,54,57/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s16;s17;s24s28;s22;s23;s25;s26;s27;s29s31;s32s34;s33;s35;s38s39;;;;s15s41;s42s43;s44;d13;d14;d15;;s15;;s13s42;s14s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s46;s51;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;10.5,14.5981,0;10.5,12.5981,0;-3,-1.7321,0;2,1.7321,0;11.366,15.0981,0;9.634,12.0981,0;8,1.732,0;9.634,4.0981,0;12.5,5.5981,0;11.366,19.0981,0;-.5,-6.0622,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.5,13.5981,0;-2.5,-2.5981,0;3,1.7321,0;11.366,16.0981,0;9.634,11.0981,0;7,1.732,0;9.634,5.0981,0;11.366,18.0981,0;-1,-5.1962,0;11.366,17.0981,0;-2,-3.4641,0;4,1.7321,0;9.634,10.0981,0;6,1.732,0;9.634,6.0981,0;-1.5,-4.3301,0;5,1.732,0;9.634,9.0981,0;9.634,7.0981,0;9.634,8.0981,0;13.5,4.5981,0;9.5,2.5981,0;11.5,2.5981,0;13.5,5.5981,0;10.5,2.5981,0;13.5,6.5981,0;8.5,.866,0;8.768,3.5981,0;12,6.4641,0;14.5,2.5981,0;12,4.732,0;13.5,1.5981,0;8.5,2.5981,0;10.5,3.5981,0;13.5,3.5981,0;12.5,2.5981,0;13.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;10.067,14.8481,0;10.933,12.3481,0;-3.5,-1.7321,0;1.75,1.299,0;11.799,14.8481,0;9.201,12.3481,0;10.866,19.0981,0;11.866,19.0981,0;11.366,19.5981,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;11,13.5981,0;10,13.5981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.2321,0;3,1.2321,0;10.866,16.0981,0;11.866,16.0981,0;10.134,11.0981,0;9.134,11.0981,0;7,1.232,0;7,2.232,0;9.134,5.0981,0;10.134,5.0981,0;11.866,18.0981,0;10.866,18.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;10.866,17.0981,0;11.866,17.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.2321,0;4,1.2321,0;10.134,10.0981,0;9.134,10.0981,0;6,1.232,0;6,2.232,0;9.134,6.0981,0;10.134,6.0981,0;-1.933,-4.5801,0;-1.067,-4.0801,0;5,2.232,0;5,1.232,0;10.134,9.0981,0;9.134,9.0981,0;9.134,7.0981,0;10.134,7.0981,0;10.134,8.0981,0;9.134,8.0981,0;14,4.5981,0;13,4.5981,0;9.5,2.0981,0;9.5,3.0981,0;11.5,3.0981,0;11.5,2.0981,0;14,5.5981,0;10.5,2.0981,0;13.067,6.8481,0;13.933,6.8481,0;11.5,4.732,0;13.933,1.3481,0;
Duplicates	ChEBI186345_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186345_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186345_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186345_s0_p0.sdf