CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188093_s0_p0 (102456)

Formula C₃₉H₇₀NO₁₀P

MW 743.96

InChIKey AIWIBHBAGSYABQ-BPGVPZAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 120

Rotat_Bonds 40

Unbranched_Chain 17

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 6.64

logP 10.3679

PSA 181.49

MR 207.21

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -583.20806

PM7_Total_Energy_ev -9055.10746

PM7_Electronic_Energy_ev -111317.64513

PM7_Dipole_Debye 2.37569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 704.87

PM7_COSMO_Volue_cubic_ang 1055.4

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -5.2045

PM7_Electronigativity_ev 5.2045

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 3.0686326328310862

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-3-[(~{Z})-pentadec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N

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

InChI 1/C39H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,35-36H,3-10,15-16,19-34,40H2,1-2H3,(H,43,44)(H,45,46)/f/h43,45H

InChI_3D 1S/C39H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,35-36H,3-10,15-16,19-34,40H2,1-2H3,(H,43,44)(H,45,46)/b13-11-,14-12-,18-17-/t35-,36+/m1/s1

AuxInfo 1/1/N:10,11,19,20,27,28,21,23,13,15,3,5,1,6,12,16,2,4,14,24,22,30,29,34,33,31,32,25,26,17,18,36,37,35,39,38,7,8,9,40,41,42,43,45,44,46,47,50,49,48,51/E:(43,44)(45,46)/F:10,11,19,20,27,28,21,23,13,15,3,5,1,6,12,16,2,4,14,24,22,30,29,34,33,31,32,25,26,17,18,36,37,35,39,38,7,8,9,40,41,42,45,43,46,44,47,50,49,48,51/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19s21;s20s23;s22;s24;s25;s26;s29s32;s30s31;;;;s9s35;s36s37;s38;d7;d8;d9;;s9;;s7s36;s8s39;s35;s37;d44s46s49s50;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s40;s45;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9,12.7321,0;9.866,12.2321,0;9.866,4.2321,0;7.5,2.5981,0;6,-.2679,0;2,-5.1962,0;9,17.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9,13.7321,0;9.866,11.2321,0;9.866,5.2321,0;6.5,2.5981,0;1.5,-4.3301,0;9,16.7321,0;.5,-2.5981,0;1.5,2.5981,0;9,14.7321,0;9.866,10.2321,0;9.866,6.2321,0;5.5,2.5981,0;1,-3.4641,0;9,15.7321,0;2.5,2.5981,0;9.866,9.2321,0;9.866,7.2321,0;4.5,2.5981,0;3.5,2.5981,0;9.866,8.2321,0;7,-1.2679,0;9,2.7321,0;9,.7321,0;6,-1.2679,0;9,1.7321,0;5,-1.2679,0;10.7321,3.7321,0;8,3.4641,0;5.134,.2321,0;9,-2.2679,0;6.866,.2321,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;8.567,12.4821,0;10.299,12.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;9.5,17.7321,0;8.5,17.7321,0;9,18.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;9.5,13.7321,0;8.5,13.7321,0;9.366,11.2321,0;10.366,11.2321,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;8.5,16.7321,0;9.5,16.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,14.7321,0;8.5,14.7321,0;9.366,10.2321,0;10.366,10.2321,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;8.5,15.7321,0;9.5,15.7321,0;2.5,2.0981,0;2.5,3.0981,0;9.366,9.2321,0;10.366,9.2321,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;9.366,8.2321,0;10.366,8.2321,0;7,-1.7679,0;7,-.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;6,-1.7679,0;9.5,1.7321,0;4.75,-.8349,0;4.75,-1.701,0;6.866,.7321,0;10.25,-1.701,0;

Duplicates ChEBI188093_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188093_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188093_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188093_s0_p0.sdf

Formula	C₃₉H₇₀NO₁₀P
MW	743.96
InChIKey	AIWIBHBAGSYABQ-BPGVPZAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	120
Rotat_Bonds	40
Unbranched_Chain	17
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	6.64
logP	10.3679
PSA	181.49
MR	207.21
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-583.20806
PM7_Total_Energy_ev	-9055.10746
PM7_Electronic_Energy_ev	-111317.64513
PM7_Dipole_Debye	2.37569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	704.87
PM7_COSMO_Volue_cubic_ang	1055.4
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-5.2045
PM7_Electronigativity_ev	5.2045
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	3.0686326328310862
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-3-[(~{Z})-pentadec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILES	CCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C39H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,35-36H,3-10,15-16,19-34,40H2,1-2H3,(H,43,44)(H,45,46)/f/h43,45H
InChI_3D	1S/C39H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11-14,17-18,35-36H,3-10,15-16,19-34,40H2,1-2H3,(H,43,44)(H,45,46)/b13-11-,14-12-,18-17-/t35-,36+/m1/s1
AuxInfo	1/1/N:10,11,19,20,27,28,21,23,13,15,3,5,1,6,12,16,2,4,14,24,22,30,29,34,33,31,32,25,26,17,18,36,37,35,39,38,7,8,9,40,41,42,43,45,44,46,47,50,49,48,51/E:(43,44)(45,46)/F:10,11,19,20,27,28,21,23,13,15,3,5,1,6,12,16,2,4,14,24,22,30,29,34,33,31,32,25,26,17,18,36,37,35,39,38,7,8,9,40,41,42,45,43,46,44,47,50,49,48,51/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19s21;s20s23;s22;s24;s25;s26;s29s32;s30s31;;;;s9s35;s36s37;s38;d7;d8;d9;;s9;;s7s36;s8s39;s35;s37;d44s46s49s50;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s40;s45;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9,12.7321,0;9.866,12.2321,0;9.866,4.2321,0;7.5,2.5981,0;6,-.2679,0;2,-5.1962,0;9,17.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9,13.7321,0;9.866,11.2321,0;9.866,5.2321,0;6.5,2.5981,0;1.5,-4.3301,0;9,16.7321,0;.5,-2.5981,0;1.5,2.5981,0;9,14.7321,0;9.866,10.2321,0;9.866,6.2321,0;5.5,2.5981,0;1,-3.4641,0;9,15.7321,0;2.5,2.5981,0;9.866,9.2321,0;9.866,7.2321,0;4.5,2.5981,0;3.5,2.5981,0;9.866,8.2321,0;7,-1.2679,0;9,2.7321,0;9,.7321,0;6,-1.2679,0;9,1.7321,0;5,-1.2679,0;10.7321,3.7321,0;8,3.4641,0;5.134,.2321,0;9,-2.2679,0;6.866,.2321,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;8.567,12.4821,0;10.299,12.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;9.5,17.7321,0;8.5,17.7321,0;9,18.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;9.5,13.7321,0;8.5,13.7321,0;9.366,11.2321,0;10.366,11.2321,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;8.5,16.7321,0;9.5,16.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,14.7321,0;8.5,14.7321,0;9.366,10.2321,0;10.366,10.2321,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;8.5,15.7321,0;9.5,15.7321,0;2.5,2.0981,0;2.5,3.0981,0;9.366,9.2321,0;10.366,9.2321,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;9.366,8.2321,0;10.366,8.2321,0;7,-1.7679,0;7,-.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;6,-1.7679,0;9.5,1.7321,0;4.75,-.8349,0;4.75,-1.701,0;6.866,.7321,0;10.25,-1.701,0;
Duplicates	ChEBI188093_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188093_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188093_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188093_s0_p0.sdf