CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184163_p0 (98892)

Formula C₁₇H₃₆NO₅P

MW 365.45

InChIKey VITGNIYTXHNNNE-BDGWVKIONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 19

Unbranched_Chain 14

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.3514

PSA 122.82

MR 99.3003

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.036

PM7_Total_Energy_ev -4416.66525

PM7_Electronic_Energy_ev -34725.284

PM7_Dipole_Debye 3.82114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 415.51

PM7_COSMO_Volue_cubic_ang 488.33

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 9.179

PM7_Global_Hardness_ev 4.5895

PM7_Global_Softness_ev 0.2178886588953045

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -1.147375

PM7_Electrophilicity_ev 2.6527170988125066

OPENEYE_Name [(~{E},2~{S},3~{R})-2-amino-3-hydroxy-heptadec-4-enyl] dihydrogen phosphate

SMILES C(=CC(C(COP(=O)(O)O)N)O)CCCCCCCCCCCC

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

InChI 1/C17H36NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)16(18)15-23-24(20,21)22/h13-14,16-17,19H,2-12,15,18H2,1H3,(H2,20,21,22)/f/h20-21H

InChI_3D 1S/C17H36NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)16(18)15-23-24(20,21)22/h13-14,16-17,19H,2-12,15,18H2,1H3,(H2,20,21,22)/b14-13+/t16-,17+/m0/s1

AuxInfo 1/1/N:3,5,7,9,11,13,14,12,10,8,6,4,1,2,15,17,16,18,20,19,21,22,23,24/E:(20,21,22)/F:3,5,7,9,11,13,14,12,10,8,6,4,1,2,15,17,16,18,20,21,22,19,23,24/E:(20,21)/rA:60cCCCCCCCCCCCCCCCCCNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;;s2;s15s16;s17;;s16;;;s15;d19s21s22s23;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s20;s21;s22;/rC:;-.5,-.866,0;-6,10.3923,0;-.5,.866,0;-5.5,9.5263,0;-1,1.7321,0;-5,8.6603,0;-1.5,2.5981,0;-4.5,7.7942,0;-2,3.4641,0;-4,6.9282,0;-2.5,4.3301,0;-3.5,6.0622,0;-3,5.1962,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;2.5,-6.0622,0;-.866,-2.2321,0;2.866,-4.6962,0;1.134,-5.6962,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.25,10.8253,0;-.933,.616,0;-.067,1.116,0;-5.067,9.7763,0;-5.933,9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;-4.567,8.9103,0;-5.433,8.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.799,-2.3481,0;1.366,-1.5981,0;-1.299,-1.9821,0;3.299,-4.9462,0;.701,-5.4462,0;

Duplicates ChEBI184163_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184163_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184163_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184163_p0.sdf

Formula	C₁₇H₃₆NO₅P
MW	365.45
InChIKey	VITGNIYTXHNNNE-BDGWVKIONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	19
Unbranched_Chain	14
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.3514
PSA	122.82
MR	99.3003
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.036
PM7_Total_Energy_ev	-4416.66525
PM7_Electronic_Energy_ev	-34725.284
PM7_Dipole_Debye	3.82114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	415.51
PM7_COSMO_Volue_cubic_ang	488.33
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	9.179
PM7_Global_Hardness_ev	4.5895
PM7_Global_Softness_ev	0.2178886588953045
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-1.147375
PM7_Electrophilicity_ev	2.6527170988125066
OPENEYE_Name	[(~{E},2~{S},3~{R})-2-amino-3-hydroxy-heptadec-4-enyl] dihydrogen phosphate
SMILES	C(=CC(C(COP(=O)(O)O)N)O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O
InChI	1/C17H36NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)16(18)15-23-24(20,21)22/h13-14,16-17,19H,2-12,15,18H2,1H3,(H2,20,21,22)/f/h20-21H
InChI_3D	1S/C17H36NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)16(18)15-23-24(20,21)22/h13-14,16-17,19H,2-12,15,18H2,1H3,(H2,20,21,22)/b14-13+/t16-,17+/m0/s1
AuxInfo	1/1/N:3,5,7,9,11,13,14,12,10,8,6,4,1,2,15,17,16,18,20,19,21,22,23,24/E:(20,21,22)/F:3,5,7,9,11,13,14,12,10,8,6,4,1,2,15,17,16,18,20,21,22,19,23,24/E:(20,21)/rA:60cCCCCCCCCCCCCCCCCCNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;;s2;s15s16;s17;;s16;;;s15;d19s21s22s23;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s20;s21;s22;/rC:;-.5,-.866,0;-6,10.3923,0;-.5,.866,0;-5.5,9.5263,0;-1,1.7321,0;-5,8.6603,0;-1.5,2.5981,0;-4.5,7.7942,0;-2,3.4641,0;-4,6.9282,0;-2.5,4.3301,0;-3.5,6.0622,0;-3,5.1962,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;2.5,-6.0622,0;-.866,-2.2321,0;2.866,-4.6962,0;1.134,-5.6962,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.25,10.8253,0;-.933,.616,0;-.067,1.116,0;-5.067,9.7763,0;-5.933,9.2763,0;-1.433,1.4821,0;-.567,1.9821,0;-4.567,8.9103,0;-5.433,8.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.067,8.0442,0;-4.933,7.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.567,7.1782,0;-4.433,6.6782,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.433,4.9462,0;-2.567,5.4462,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;1.799,-2.3481,0;1.366,-1.5981,0;-1.299,-1.9821,0;3.299,-4.9462,0;.701,-5.4462,0;
Duplicates	ChEBI184163_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184163_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184163_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184163_p0.sdf