CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185578_s0_p0 (100194)

Formula C₄₀H₆₆NO₁₀P

MW 751.94

InChIKey BVUOAALNLKQQKN-NKLPNJHNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 117

Rotat_Bonds 38

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 5.17

logP 10.086

PSA 181.49

MR 210.595

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -512.25039

PM7_Total_Energy_ev -9121.78588

PM7_Electronic_Energy_ev -112109.05586

PM7_Dipole_Debye 3.26019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 697.16

PM7_COSMO_Volue_cubic_ang 1022.38

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 2.846826883910387

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid

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

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

InChI 1/C40H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,24,26,36-37H,3-4,6,8-9,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H

InChI_3D 1S/C40H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,24,26,36-37H,3-4,6,8-9,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,12-10-,13-11-,17-16-,20-19-,26-24-/t36-,37+/m1/s1

AuxInfo 1/1/N:16,17,22,28,9,30,7,24,20,11,5,12,3,25,18,1,2,19,4,6,31,21,33,8,35,10,34,23,32,29,26,27,37,38,36,40,39,13,14,15,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:16,17,22,28,9,30,7,24,20,11,5,12,3,25,18,1,2,19,4,6,31,21,33,8,35,10,34,23,32,29,26,27,37,38,36,40,39,13,14,15,41,42,43,46,44,47,45,48,51,50,49,52/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;;s1s3;s2s4;s5s7;s6s8;s9s16;s10;s11;s12;s13;s14;s17;s23s27;s24s28;s25;s26;s31;s32;s33s34;;;;s15s36;s37s38;s39;d13;d14;d15;;s15;;s13s37;s14s40;s36;s38;d45s47s50s51;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;s40;s41;s41;s46;s47;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11,-12.7321,0;-11.866,-12.2321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-8,.2679,0;-2,6.9282,0;-11,-16.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11,-13.7321,0;-11.866,-11.2321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-11,-15.7321,0;-7.5,-2.5981,0;-11,-14.7321,0;-11.866,-10.2321,0;-11.866,-6.2321,0;-11.866,-9.2321,0;-11.866,-7.2321,0;-11.866,-8.2321,0;-9,1.2679,0;-11,-2.7321,0;-11,-.7321,0;-8,1.2679,0;-11,-1.7321,0;-7,1.2679,0;-12.7321,-3.7321,0;-10,-3.4641,0;-7.134,-.2321,0;-11,2.2679,0;-8.866,-.2321,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-10,1.2679,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-10.567,-12.4821,0;-12.299,-12.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,-16.7321,0;-10.5,-16.7321,0;-11,-17.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.5,-13.7321,0;-10.5,-13.7321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.5,-15.7321,0;-11.5,-15.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.5,-14.7321,0;-10.5,-14.7321,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-11.366,-9.2321,0;-12.366,-9.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-9,1.7679,0;-9,.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-8,1.7679,0;-11.5,-1.7321,0;-6.75,.8349,0;-6.75,1.701,0;-8.866,-.7321,0;-12.25,1.701,0;

Duplicates ChEBI185578_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185578_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185578_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185578_s0_p0.sdf

Formula	C₄₀H₆₆NO₁₀P
MW	751.94
InChIKey	BVUOAALNLKQQKN-NKLPNJHNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	117
Rotat_Bonds	38
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	5.17
logP	10.086
PSA	181.49
MR	210.595
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-512.25039
PM7_Total_Energy_ev	-9121.78588
PM7_Electronic_Energy_ev	-112109.05586
PM7_Dipole_Debye	3.26019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	697.16
PM7_COSMO_Volue_cubic_ang	1022.38
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	2.846826883910387
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC=CCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C40H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,24,26,36-37H,3-4,6,8-9,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H
InChI_3D	1S/C40H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,24,26,36-37H,3-4,6,8-9,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,12-10-,13-11-,17-16-,20-19-,26-24-/t36-,37+/m1/s1
AuxInfo	1/1/N:16,17,22,28,9,30,7,24,20,11,5,12,3,25,18,1,2,19,4,6,31,21,33,8,35,10,34,23,32,29,26,27,37,38,36,40,39,13,14,15,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:16,17,22,28,9,30,7,24,20,11,5,12,3,25,18,1,2,19,4,6,31,21,33,8,35,10,34,23,32,29,26,27,37,38,36,40,39,13,14,15,41,42,43,46,44,47,45,48,51,50,49,52/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;;s1s3;s2s4;s5s7;s6s8;s9s16;s10;s11;s12;s13;s14;s17;s23s27;s24s28;s25;s26;s31;s32;s33s34;;;;s15s36;s37s38;s39;d13;d14;d15;;s15;;s13s37;s14s40;s36;s38;d45s47s50s51;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;s40;s41;s41;s46;s47;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11,-12.7321,0;-11.866,-12.2321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-8,.2679,0;-2,6.9282,0;-11,-16.7321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11,-13.7321,0;-11.866,-11.2321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-11,-15.7321,0;-7.5,-2.5981,0;-11,-14.7321,0;-11.866,-10.2321,0;-11.866,-6.2321,0;-11.866,-9.2321,0;-11.866,-7.2321,0;-11.866,-8.2321,0;-9,1.2679,0;-11,-2.7321,0;-11,-.7321,0;-8,1.2679,0;-11,-1.7321,0;-7,1.2679,0;-12.7321,-3.7321,0;-10,-3.4641,0;-7.134,-.2321,0;-11,2.2679,0;-8.866,-.2321,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-10,1.2679,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-10.567,-12.4821,0;-12.299,-12.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,-16.7321,0;-10.5,-16.7321,0;-11,-17.2321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.5,-13.7321,0;-10.5,-13.7321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.5,-15.7321,0;-11.5,-15.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.5,-14.7321,0;-10.5,-14.7321,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-11.366,-9.2321,0;-12.366,-9.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-9,1.7679,0;-9,.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-8,1.7679,0;-11.5,-1.7321,0;-6.75,.8349,0;-6.75,1.701,0;-8.866,-.7321,0;-12.25,1.701,0;
Duplicates	ChEBI185578_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185578_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185578_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185578_s0_p0.sdf