CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184959_s0_p0 (99644)

Formula C₄₆H₇₀NO₁₀P

MW 828.03

InChIKey QDCHLYPCJVQPRW-CBLWPEHYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 127

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 5.52

logP 11.5306

PSA 181.49

MR 237.541

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -450.82909

PM7_Total_Energy_ev -9910.57409

PM7_Electronic_Energy_ev -137191.63476

PM7_Dipole_Debye 4.7149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.163

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 698.03

PM7_COSMO_Volue_cubic_ang 1159.59

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 9.163

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -4.885

PM7_Electronigativity_ev 4.885

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 2.7890632304815335

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-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-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)CCCCC=CCC=CCC=CCC=CCC

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

InChI 1/C46H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27-28,30-31,33,42-43H,3-4,9-10,15-16,20,24,26,29,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/f/h50,52H

InChI_3D 1S/C46H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27-28,30-31,33,42-43H,3-4,9-10,15-16,20,24,26,29,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-,33-31-/t42-,43+/m1/s1

AuxInfo 1/1/N:24,25,34,35,17,18,13,14,30,31,9,10,5,6,27,29,3,8,1,26,2,4,12,28,7,33,11,16,32,20,15,37,19,40,36,41,38,39,43,44,42,46,45,21,22,23,47,48,49,50,52,51,53,54,57,56,55,58/E:(50,51)(52,53)/F:24,25,34,35,17,18,13,14,30,31,9,10,5,6,27,29,3,8,1,26,2,4,12,28,7,33,11,16,32,20,15,37,19,40,36,41,38,39,43,44,42,46,45,21,22,23,47,48,49,52,50,53,51,54,57,56,55,58/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s2;s3s5;s4s7;s6s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18s25;s19;s20;s21s36;s22;s37;s39s40;;;;s23s42;s43s44;s45;d21;d22;d23;;s23;;s21s43;s22s46;s42;s44;d51s53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;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;s44;s45;s46;s47;s47;s52;s53;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;10.866,-8.0359,0;1.5,2.5981,0;10.866,-6.0359,0;-3,-1.7321,0;11.7321,-8.5359,0;2,3.4641,0;10,-5.5359,0;-5,-1.7321,0;11.7321,-10.5359,0;4,3.4641,0;10,-3.5359,0;-5.5,-2.5981,0;12.5981,-11.0359,0;4.5,4.3301,0;9.134,-3.0359,0;7.5,4.3301,0;9.134,1.9641,0;12,.4641,0;-4.5,-4.3301,0;12.5981,-13.0359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.866,-7.0359,0;-4,-1.7321,0;11.7321,-9.5359,0;3,3.4641,0;10,-4.5359,0;-5,-3.4641,0;12.5981,-12.0359,0;5.5,4.3301,0;9.134,-2.0359,0;6.5,4.3301,0;9.134,.9641,0;9.134,-1.0359,0;9.134,-.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;10.433,-8.2859,0;1.75,2.1651,0;11.299,-5.7859,0;-2.75,-2.1651,0;12.1651,-8.2859,0;1.75,3.8971,0;9.567,-5.7859,0;-5.25,-1.299,0;11.299,-10.7859,0;4.25,3.0311,0;10.433,-3.2859,0;-6,-2.5981,0;13.0311,-10.7859,0;4.25,4.7631,0;8.701,-3.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.0981,-13.0359,0;13.0981,-13.0359,0;12.5981,-13.5359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;11.366,-7.0359,0;10.366,-7.0359,0;-4,-1.2321,0;-4,-2.2321,0;11.2321,-9.5359,0;12.2321,-9.5359,0;3,2.9641,0;3,3.9641,0;10.5,-4.5359,0;9.5,-4.5359,0;-4.567,-3.2141,0;-5.433,-3.7141,0;12.0981,-12.0359,0;13.0981,-12.0359,0;5.5,3.8301,0;5.5,4.8301,0;9.634,-2.0359,0;8.634,-2.0359,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;9.634,-1.0359,0;8.634,-1.0359,0;8.634,-.0359,0;9.634,-.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 ChEBI184959_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184959_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184959_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184959_s0_p0.sdf

Formula	C₄₆H₇₀NO₁₀P
MW	828.03
InChIKey	QDCHLYPCJVQPRW-CBLWPEHYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	127
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	5.52
logP	11.5306
PSA	181.49
MR	237.541
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-450.82909
PM7_Total_Energy_ev	-9910.57409
PM7_Electronic_Energy_ev	-137191.63476
PM7_Dipole_Debye	4.7149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.163
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	698.03
PM7_COSMO_Volue_cubic_ang	1159.59
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	9.163
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-4.885
PM7_Electronigativity_ev	4.885
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	2.7890632304815335
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-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-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)CCCCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C46H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27-28,30-31,33,42-43H,3-4,9-10,15-16,20,24,26,29,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/f/h50,52H
InChI_3D	1S/C46H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,25,27-28,30-31,33,42-43H,3-4,9-10,15-16,20,24,26,29,32,34-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-,33-31-/t42-,43+/m1/s1
AuxInfo	1/1/N:24,25,34,35,17,18,13,14,30,31,9,10,5,6,27,29,3,8,1,26,2,4,12,28,7,33,11,16,32,20,15,37,19,40,36,41,38,39,43,44,42,46,45,21,22,23,47,48,49,50,52,51,53,54,57,56,55,58/E:(50,51)(52,53)/F:24,25,34,35,17,18,13,14,30,31,9,10,5,6,27,29,3,8,1,26,2,4,12,28,7,33,11,16,32,20,15,37,19,40,36,41,38,39,43,44,42,46,45,21,22,23,47,48,49,52,50,53,51,54,57,56,55,58/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s2;s3s5;s4s7;s6s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18s25;s19;s20;s21s36;s22;s37;s39s40;;;;s23s42;s43s44;s45;d21;d22;d23;;s23;;s21s43;s22s46;s42;s44;d51s53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;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;s44;s45;s46;s47;s47;s52;s53;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;10.866,-8.0359,0;1.5,2.5981,0;10.866,-6.0359,0;-3,-1.7321,0;11.7321,-8.5359,0;2,3.4641,0;10,-5.5359,0;-5,-1.7321,0;11.7321,-10.5359,0;4,3.4641,0;10,-3.5359,0;-5.5,-2.5981,0;12.5981,-11.0359,0;4.5,4.3301,0;9.134,-3.0359,0;7.5,4.3301,0;9.134,1.9641,0;12,.4641,0;-4.5,-4.3301,0;12.5981,-13.0359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.866,-7.0359,0;-4,-1.7321,0;11.7321,-9.5359,0;3,3.4641,0;10,-4.5359,0;-5,-3.4641,0;12.5981,-12.0359,0;5.5,4.3301,0;9.134,-2.0359,0;6.5,4.3301,0;9.134,.9641,0;9.134,-1.0359,0;9.134,-.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;10.433,-8.2859,0;1.75,2.1651,0;11.299,-5.7859,0;-2.75,-2.1651,0;12.1651,-8.2859,0;1.75,3.8971,0;9.567,-5.7859,0;-5.25,-1.299,0;11.299,-10.7859,0;4.25,3.0311,0;10.433,-3.2859,0;-6,-2.5981,0;13.0311,-10.7859,0;4.25,4.7631,0;8.701,-3.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.0981,-13.0359,0;13.0981,-13.0359,0;12.5981,-13.5359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;11.366,-7.0359,0;10.366,-7.0359,0;-4,-1.2321,0;-4,-2.2321,0;11.2321,-9.5359,0;12.2321,-9.5359,0;3,2.9641,0;3,3.9641,0;10.5,-4.5359,0;9.5,-4.5359,0;-4.567,-3.2141,0;-5.433,-3.7141,0;12.0981,-12.0359,0;13.0981,-12.0359,0;5.5,3.8301,0;5.5,4.8301,0;9.634,-2.0359,0;8.634,-2.0359,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;9.634,-1.0359,0;8.634,-1.0359,0;8.634,-.0359,0;9.634,-.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	ChEBI184959_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184959_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184959_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184959_s0_p0.sdf