CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180841_s0_p0 (96622)

Formula C₂₃H₄₀NO₇P

MW 473.55

InChIKey SYKRNJVTCMUCGF-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 23

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 5.0486

PSA 138.12

MR 127.928

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.23535

PM7_Total_Energy_ev -5795.64849

PM7_Electronic_Energy_ev -53444.27077

PM7_Dipole_Debye 3.34326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev -0.367

PM7_COSMO_Area_square_ang 483.58

PM7_COSMO_Volue_cubic_ang 621.65

PM7_Electron_Affinity_ev 0.367

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 9.228

PM7_Global_Hardness_ev 4.614

PM7_Global_Softness_ev 0.21673168617251842

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -1.1535

PM7_Electrophilicity_ev 2.688595687039445

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hydroxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(CO)COP(=O)(O)OCCN

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

InChI 1/C23H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h3-4,6-7,9-10,12-13,22,25H,2,5,8,11,14-21,24H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h3-4,6-7,9-10,12-13,22,25H,2,5,8,11,14-21,24H2,1H3,(H,27,28)/b4-3-,7-6-,10-9-,13-12-/t22-/m1/s1

AuxInfo 1/1/N:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,18,16,19,20,21,22,23,9,24,27,25,26,28,30,31,29,32/E:(27,28)/F:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,18,16,19,20,21,22,23,9,24,27,25,28,26,30,31,29,32/rA:72cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s15;s16s17;;s19;;;s21s22;s19;d9;;s21;;s9s23;s20;s22;d26s28s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;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;s24;s24;s27;s28;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-3.5,9.5263,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3,8.6603,0;-2,6.9282,0;-2.5,7.7942,0;-6.0981,6.2942,0;-6.5981,7.1603,0;-4.134,10.8923,0;-5.866,9.8923,0;-5,10.3923,0;-5.5981,5.4282,0;-3,10.3923,0;-8.4641,8.3923,0;-3.2679,11.3923,0;-8.0981,9.7583,0;-4.5,9.5263,0;-7.0981,8.0263,0;-6.732,9.3923,0;-7.5981,8.8923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-5.6651,6.5442,0;-6.5311,6.0442,0;-7.0311,6.9103,0;-6.1651,7.4103,0;-4.384,11.3253,0;-3.884,10.4593,0;-5.616,9.4593,0;-6.116,10.3253,0;-5.25,10.8253,0;-5.0981,5.4282,0;-5.8481,4.9952,0;-3.2679,11.8923,0;-8.5981,9.7583,0;

Duplicates ChEBI180841_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180841_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180841_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180841_s0_p0.sdf

Formula	C₂₃H₄₀NO₇P
MW	473.55
InChIKey	SYKRNJVTCMUCGF-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	23
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	5.0486
PSA	138.12
MR	127.928
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.23535
PM7_Total_Energy_ev	-5795.64849
PM7_Electronic_Energy_ev	-53444.27077
PM7_Dipole_Debye	3.34326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	-0.367
PM7_COSMO_Area_square_ang	483.58
PM7_COSMO_Volue_cubic_ang	621.65
PM7_Electron_Affinity_ev	0.367
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	9.228
PM7_Global_Hardness_ev	4.614
PM7_Global_Softness_ev	0.21673168617251842
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-1.1535
PM7_Electrophilicity_ev	2.688595687039445
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hydroxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(CO)COP(=O)(O)OCCN
Canonical_SMILES	NCCO[P@@](=O)(OC[C@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO)O
InChI	1/C23H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h3-4,6-7,9-10,12-13,22,25H,2,5,8,11,14-21,24H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h3-4,6-7,9-10,12-13,22,25H,2,5,8,11,14-21,24H2,1H3,(H,27,28)/b4-3-,7-6-,10-9-,13-12-/t22-/m1/s1
AuxInfo	1/1/N:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,18,16,19,20,21,22,23,9,24,27,25,26,28,30,31,29,32/E:(27,28)/F:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,18,16,19,20,21,22,23,9,24,27,25,28,26,30,31,29,32/rA:72cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s15;s16s17;;s19;;;s21s22;s19;d9;;s21;;s9s23;s20;s22;d26s28s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;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;s24;s24;s27;s28;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-3.5,9.5263,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3,8.6603,0;-2,6.9282,0;-2.5,7.7942,0;-6.0981,6.2942,0;-6.5981,7.1603,0;-4.134,10.8923,0;-5.866,9.8923,0;-5,10.3923,0;-5.5981,5.4282,0;-3,10.3923,0;-8.4641,8.3923,0;-3.2679,11.3923,0;-8.0981,9.7583,0;-4.5,9.5263,0;-7.0981,8.0263,0;-6.732,9.3923,0;-7.5981,8.8923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-5.6651,6.5442,0;-6.5311,6.0442,0;-7.0311,6.9103,0;-6.1651,7.4103,0;-4.384,11.3253,0;-3.884,10.4593,0;-5.616,9.4593,0;-6.116,10.3253,0;-5.25,10.8253,0;-5.0981,5.4282,0;-5.8481,4.9952,0;-3.2679,11.8923,0;-8.5981,9.7583,0;
Duplicates	ChEBI180841_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180841_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180841_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180841_s0_p0.sdf