CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180062_s0_p0 (95992)

Formula C₄₄H₇₆NO₁₀P

MW 810.06

InChIKey QSBIVQFRJXNBTQ-ADLPPCJZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 131

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 7.8

logP 11.8704

PSA 181.49

MR 230.297

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -560.9381

PM7_Total_Energy_ev -9749.39539

PM7_Electronic_Energy_ev -132646.36978

PM7_Dipole_Debye 4.21101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.426

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 733.65

PM7_COSMO_Volue_cubic_ang 1105.4

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.426

PM7_Energy_Gap_ev 8.762

PM7_Global_Hardness_ev 4.381

PM7_Global_Softness_ev 0.22825838849577723

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -1.09525

PM7_Electrophilicity_ev 2.904819105227117

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-[(~{Z})-hexadec-9-enoyl]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=CCCCCCC

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

InChI 1/C44H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24-25,40-41H,3-10,12,15,19,22-23,26-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H

InChI_3D 1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24-25,40-41H,3-10,12,15,19,22-23,26-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,16-14-,18-17-,21-20-,25-24-/t40-,41+/m1/s1

AuxInfo 1/1/N:14,15,25,26,33,34,27,36,19,29,7,21,5,9,17,10,3,1,16,2,4,18,22,6,8,30,20,37,28,39,35,38,31,32,23,24,41,42,40,44,43,11,12,13,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:14,15,25,26,33,34,27,36,19,29,7,21,5,9,17,10,3,1,16,2,4,18,22,6,8,30,20,37,28,39,35,38,31,32,23,24,41,42,40,44,43,11,12,13,45,46,47,50,48,51,49,52,55,54,53,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s14;s15;s19;s20;s21;s22;s23;s24;s25s27;s26;s28s31;s29s34;s30;s32;s37s38;;;;s13s40;s41s42;s43;d11;d12;d13;;s13;;s11s41;s12s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;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;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,1.7321,0;10.5,12.5981,0;9.634,12.0981,0;8,1.732,0;9.634,4.0981,0;12.5,5.5981,0;-.5,-6.0622,0;10.5,18.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,1.7321,0;10.5,13.5981,0;9.634,11.0981,0;7,1.732,0;9.634,5.0981,0;-1,-5.1962,0;10.5,17.5981,0;-2,-3.4641,0;4,1.7321,0;10.5,14.5981,0;9.634,10.0981,0;6,1.732,0;9.634,6.0981,0;-1.5,-4.3301,0;10.5,16.5981,0;5,1.732,0;10.5,15.5981,0;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;-3.5,-1.7321,0;1.75,1.299,0;10.933,12.3481,0;9.201,12.3481,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,18.5981,0;11,18.5981,0;10.5,19.0981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.2321,0;3,1.2321,0;10,13.5981,0;11,13.5981,0;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;-1.433,-5.4462,0;-.567,-4.9462,0;11,17.5981,0;10,17.5981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.2321,0;4,1.2321,0;10,14.5981,0;11,14.5981,0;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;11,16.5981,0;10,16.5981,0;5,2.232,0;5,1.232,0;10,15.5981,0;11,15.5981,0;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 ChEBI180062_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180062_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180062_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180062_s0_p0.sdf

Formula	C₄₄H₇₆NO₁₀P
MW	810.06
InChIKey	QSBIVQFRJXNBTQ-ADLPPCJZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	131
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	7.8
logP	11.8704
PSA	181.49
MR	230.297
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-560.9381
PM7_Total_Energy_ev	-9749.39539
PM7_Electronic_Energy_ev	-132646.36978
PM7_Dipole_Debye	4.21101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.426
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	733.65
PM7_COSMO_Volue_cubic_ang	1105.4
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.426
PM7_Energy_Gap_ev	8.762
PM7_Global_Hardness_ev	4.381
PM7_Global_Softness_ev	0.22825838849577723
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-1.09525
PM7_Electrophilicity_ev	2.904819105227117
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-[(~{Z})-hexadec-9-enoyl]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=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C44H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24-25,40-41H,3-10,12,15,19,22-23,26-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D	1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24-25,40-41H,3-10,12,15,19,22-23,26-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,16-14-,18-17-,21-20-,25-24-/t40-,41+/m1/s1
AuxInfo	1/1/N:14,15,25,26,33,34,27,36,19,29,7,21,5,9,17,10,3,1,16,2,4,18,22,6,8,30,20,37,28,39,35,38,31,32,23,24,41,42,40,44,43,11,12,13,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:14,15,25,26,33,34,27,36,19,29,7,21,5,9,17,10,3,1,16,2,4,18,22,6,8,30,20,37,28,39,35,38,31,32,23,24,41,42,40,44,43,11,12,13,45,46,47,50,48,51,49,52,55,54,53,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s14;s15;s19;s20;s21;s22;s23;s24;s25s27;s26;s28s31;s29s34;s30;s32;s37s38;;;;s13s40;s41s42;s43;d11;d12;d13;;s13;;s11s41;s12s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;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;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,1.7321,0;10.5,12.5981,0;9.634,12.0981,0;8,1.732,0;9.634,4.0981,0;12.5,5.5981,0;-.5,-6.0622,0;10.5,18.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,1.7321,0;10.5,13.5981,0;9.634,11.0981,0;7,1.732,0;9.634,5.0981,0;-1,-5.1962,0;10.5,17.5981,0;-2,-3.4641,0;4,1.7321,0;10.5,14.5981,0;9.634,10.0981,0;6,1.732,0;9.634,6.0981,0;-1.5,-4.3301,0;10.5,16.5981,0;5,1.732,0;10.5,15.5981,0;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;-3.5,-1.7321,0;1.75,1.299,0;10.933,12.3481,0;9.201,12.3481,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,18.5981,0;11,18.5981,0;10.5,19.0981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.2321,0;3,1.2321,0;10,13.5981,0;11,13.5981,0;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;-1.433,-5.4462,0;-.567,-4.9462,0;11,17.5981,0;10,17.5981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.2321,0;4,1.2321,0;10,14.5981,0;11,14.5981,0;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;11,16.5981,0;10,16.5981,0;5,2.232,0;5,1.232,0;10,15.5981,0;11,15.5981,0;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	ChEBI180062_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180062_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180062_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180062_s0_p0.sdf