CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187742_s0_p0 (102144)

Formula C₄₂H₇₀NO₁₀P

MW 779.99

InChIKey DABYYQOIKAUMAY-SBINUIPMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 40

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 6.57

logP 10.8662

PSA 181.49

MR 220.209

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -522.77516

PM7_Total_Energy_ev -9421.66024

PM7_Electronic_Energy_ev -123101.84889

PM7_Dipole_Debye 2.76845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 705.22

PM7_COSMO_Volue_cubic_ang 1090.62

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 8.695

PM7_Global_Hardness_ev 4.3475

PM7_Global_Softness_ev 0.23001725129384704

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.086875

PM7_Electrophilicity_ev 2.855124353076481

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-tetradecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCC

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

InChI 1/C42H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,27,29,38-39H,3-4,6,8-10,12,14-15,18,21,23,25-26,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H

InChI_3D 1S/C42H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,27,29,38-39H,3-4,6,8-10,12,14-15,18,21,23,25-26,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,17-16-,20-19-,24-22-,29-27-/t38-,39+/m1/s1

AuxInfo 1/1/N:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,3,1,18,2,4,20,6,36,8,22,34,10,32,12,30,24,28,25,26,39,40,38,42,41,13,14,15,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,3,1,18,2,4,20,6,36,8,22,34,10,32,12,30,24,28,25,26,39,40,38,42,41,13,14,15,43,44,45,48,46,49,47,50,53,52,51,54/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13s24;s14;s17;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;;s15s38;s39s40;s41;d13;d14;d15;;s15;;s13s39;s14s42;s38;s40;d47s49s52s53;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;s42;s43;s43;s48;s49;/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;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;7.5,4.3301,0;9.134,1.9641,0;12,.4641,0;-4.5,-4.3301,0;9.134,-11.0359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;6.5,4.3301,0;9.134,.9641,0;9.134,-10.0359,0;9.134,-.0359,0;9.134,-9.0359,0;9.134,-1.0359,0;9.134,-8.0359,0;9.134,-2.0359,0;9.134,-7.0359,0;9.134,-3.0359,0;9.134,-6.0359,0;9.134,-4.0359,0;9.134,-5.0359,0;13,1.4641,0;9,3.4641,0;11,3.4641,0;13,.4641,0;10,3.4641,0;13,-.5359,0;8,5.1962,0;8.268,2.4641,0;11.5,-.4019,0;14,3.4641,0;11.5,1.3301,0;13,4.4641,0;8,3.4641,0;10,2.4641,0;13,2.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.634,-11.0359,0;9.634,-11.0359,0;9.134,-11.5359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;9.634,-10.0359,0;8.634,-10.0359,0;8.634,-.0359,0;9.634,-.0359,0;9.634,-9.0359,0;8.634,-9.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-8.0359,0;8.634,-8.0359,0;8.634,-2.0359,0;9.634,-2.0359,0;9.634,-7.0359,0;8.634,-7.0359,0;8.634,-3.0359,0;9.634,-3.0359,0;9.634,-6.0359,0;8.634,-6.0359,0;8.634,-4.0359,0;9.634,-4.0359,0;9.634,-5.0359,0;8.634,-5.0359,0;13.5,1.4641,0;12.5,1.4641,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;13.5,.4641,0;10,3.9641,0;12.567,-.7859,0;13.433,-.7859,0;11,1.3301,0;13.433,4.7141,0;

Duplicates ChEBI187742_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187742_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187742_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187742_s0_p0.sdf

Formula	C₄₂H₇₀NO₁₀P
MW	779.99
InChIKey	DABYYQOIKAUMAY-SBINUIPMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	40
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	6.57
logP	10.8662
PSA	181.49
MR	220.209
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-522.77516
PM7_Total_Energy_ev	-9421.66024
PM7_Electronic_Energy_ev	-123101.84889
PM7_Dipole_Debye	2.76845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	705.22
PM7_COSMO_Volue_cubic_ang	1090.62
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	8.695
PM7_Global_Hardness_ev	4.3475
PM7_Global_Softness_ev	0.23001725129384704
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.086875
PM7_Electrophilicity_ev	2.855124353076481
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-tetradecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CC/C=CC/C=C/C/C=CC/C=CC/C=CC/C=CCC
InChI	1/C42H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,27,29,38-39H,3-4,6,8-10,12,14-15,18,21,23,25-26,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D	1S/C42H70NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,27,29,38-39H,3-4,6,8-10,12,14-15,18,21,23,25-26,28,30-37,43H2,1-2H3,(H,46,47)(H,48,49)/b7-5-,13-11-,17-16-,20-19-,24-22-,29-27-/t38-,39+/m1/s1
AuxInfo	1/1/N:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,3,1,18,2,4,20,6,36,8,22,34,10,32,12,30,24,28,25,26,39,40,38,42,41,13,14,15,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,3,1,18,2,4,20,6,36,8,22,34,10,32,12,30,24,28,25,26,39,40,38,42,41,13,14,15,43,44,45,48,46,49,47,50,53,52,51,54/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13s24;s14;s17;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;;;s15s38;s39s40;s41;d13;d14;d15;;s15;;s13s39;s14s42;s38;s40;d47s49s52s53;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;s42;s43;s43;s48;s49;/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;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;7.5,4.3301,0;9.134,1.9641,0;12,.4641,0;-4.5,-4.3301,0;9.134,-11.0359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;6.5,4.3301,0;9.134,.9641,0;9.134,-10.0359,0;9.134,-.0359,0;9.134,-9.0359,0;9.134,-1.0359,0;9.134,-8.0359,0;9.134,-2.0359,0;9.134,-7.0359,0;9.134,-3.0359,0;9.134,-6.0359,0;9.134,-4.0359,0;9.134,-5.0359,0;13,1.4641,0;9,3.4641,0;11,3.4641,0;13,.4641,0;10,3.4641,0;13,-.5359,0;8,5.1962,0;8.268,2.4641,0;11.5,-.4019,0;14,3.4641,0;11.5,1.3301,0;13,4.4641,0;8,3.4641,0;10,2.4641,0;13,2.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.634,-11.0359,0;9.634,-11.0359,0;9.134,-11.5359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;9.634,-10.0359,0;8.634,-10.0359,0;8.634,-.0359,0;9.634,-.0359,0;9.634,-9.0359,0;8.634,-9.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-8.0359,0;8.634,-8.0359,0;8.634,-2.0359,0;9.634,-2.0359,0;9.634,-7.0359,0;8.634,-7.0359,0;8.634,-3.0359,0;9.634,-3.0359,0;9.634,-6.0359,0;8.634,-6.0359,0;8.634,-4.0359,0;9.634,-4.0359,0;9.634,-5.0359,0;8.634,-5.0359,0;13.5,1.4641,0;12.5,1.4641,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;13.5,.4641,0;10,3.9641,0;12.567,-.7859,0;13.433,-.7859,0;11,1.3301,0;13.433,4.7141,0;
Duplicates	ChEBI187742_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187742_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187742_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187742_s0_p0.sdf