CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183435 (98248)

Formula C₂₃H₄₀NO₅P

MW 441.55

InChIKey LONSAFDJFAGAFZ-SDLMPETONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 21

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 6.137

PSA 105.67

MR 125.853

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.72954

PM7_Total_Energy_ev -5206.38577

PM7_Electronic_Energy_ev -48940.08178

PM7_Dipole_Debye 4.91244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 442.51

PM7_COSMO_Volue_cubic_ang 598.98

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 8.812

PM7_Global_Hardness_ev 4.406

PM7_Global_Softness_ev 0.22696323195642307

PM7_Chemical_Potential_ev -5.064

PM7_Electronigativity_ev 5.064

PM7_Back_Donation_Energy_ev -1.1015

PM7_Electrophilicity_ev 2.9101334543803903

OPENEYE_Name [(2~{R})-2-[[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]amino]propyl] dihydrogen phosphate

SMILES C(=CCC=CCCCC(=O)NC(C)COP(=O)(O)O)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)N[C@@H](COP(=O)(O)O)C

InChI 1/C23H40NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)24-22(2)21-29-30(26,27)28/h7-8,10-11,13-14,16-17,22H,3-6,9,12,15,18-21H2,1-2H3,(H,24,25)(H2,26,27,28)/f/h24,26-27H

InChI_3D 1S/C23H40NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)24-22(2)21-29-30(26,27)28/h7-8,10-11,13-14,16-17,22H,3-6,9,12,15,18-21H2,1-2H3,(H,24,25)(H2,26,27,28)/b8-7-,11-10-,14-13-,17-16-/t22-/m1/s1

AuxInfo 1/1/N:10,11,18,21,20,16,8,6,14,4,2,12,1,3,13,5,7,15,19,17,22,23,9,24,25,26,27,28,29,30/E:(26,27,28)/F:10,11,18,21,20,16,8,6,14,4,2,12,1,3,13,5,7,15,19,17,22,23,9,24,25,27,28,26,29,30/E:(26,27)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s15s17;s16;s18s20;;s11s22;s9s23;d9;;;;s22;d26s27s28s29;s1;s2;s3;s4;s5;s6;s7;s8;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;s24;s27;s28;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;7,3.4641,0;2.634,-8.2942,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;4.366,-7.2942,0;3.5,-7.7942,0;3,-6.9282,0;1.5,-7.7942,0;6.9641,-5.7942,0;6.5981,-7.1603,0;5.5981,-5.4282,0;5.232,-6.7942,0;6.0981,-6.2942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;2.884,-8.7272,0;2.384,-7.8612,0;2.201,-8.5442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;4.116,-6.8612,0;4.616,-7.7272,0;3.75,-8.2272,0;3.25,-6.4952,0;7.0981,-7.1603,0;5.0981,-5.4282,0;

Duplicates ChEBI183435

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183435.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183435.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183435.sdf

Formula	C₂₃H₄₀NO₅P
MW	441.55
InChIKey	LONSAFDJFAGAFZ-SDLMPETONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	21
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	6.137
PSA	105.67
MR	125.853
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.72954
PM7_Total_Energy_ev	-5206.38577
PM7_Electronic_Energy_ev	-48940.08178
PM7_Dipole_Debye	4.91244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	442.51
PM7_COSMO_Volue_cubic_ang	598.98
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	8.812
PM7_Global_Hardness_ev	4.406
PM7_Global_Softness_ev	0.22696323195642307
PM7_Chemical_Potential_ev	-5.064
PM7_Electronigativity_ev	5.064
PM7_Back_Donation_Energy_ev	-1.1015
PM7_Electrophilicity_ev	2.9101334543803903
OPENEYE_Name	[(2~{R})-2-[[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]amino]propyl] dihydrogen phosphate
SMILES	C(=CCC=CCCCC(=O)NC(C)COP(=O)(O)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)N[C@@H](COP(=O)(O)O)C
InChI	1/C23H40NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)24-22(2)21-29-30(26,27)28/h7-8,10-11,13-14,16-17,22H,3-6,9,12,15,18-21H2,1-2H3,(H,24,25)(H2,26,27,28)/f/h24,26-27H
InChI_3D	1S/C23H40NO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)24-22(2)21-29-30(26,27)28/h7-8,10-11,13-14,16-17,22H,3-6,9,12,15,18-21H2,1-2H3,(H,24,25)(H2,26,27,28)/b8-7-,11-10-,14-13-,17-16-/t22-/m1/s1
AuxInfo	1/1/N:10,11,18,21,20,16,8,6,14,4,2,12,1,3,13,5,7,15,19,17,22,23,9,24,25,26,27,28,29,30/E:(26,27,28)/F:10,11,18,21,20,16,8,6,14,4,2,12,1,3,13,5,7,15,19,17,22,23,9,24,25,27,28,26,29,30/E:(26,27)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s15s17;s16;s18s20;;s11s22;s9s23;d9;;;;s22;d26s27s28s29;s1;s2;s3;s4;s5;s6;s7;s8;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;s24;s27;s28;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;2,-6.9282,0;7,3.4641,0;2.634,-8.2942,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;1.5,-6.0622,0;6,3.4641,0;1,-5.1962,0;4,3.4641,0;5,3.4641,0;4.366,-7.2942,0;3.5,-7.7942,0;3,-6.9282,0;1.5,-7.7942,0;6.9641,-5.7942,0;6.5981,-7.1603,0;5.5981,-5.4282,0;5.232,-6.7942,0;6.0981,-6.2942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-.5,-3.4641,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;2.884,-8.7272,0;2.384,-7.8612,0;2.201,-8.5442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;4.116,-6.8612,0;4.616,-7.7272,0;3.75,-8.2272,0;3.25,-6.4952,0;7.0981,-7.1603,0;5.0981,-5.4282,0;
Duplicates	ChEBI183435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183435.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183435.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183435.sdf