CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184163_p7 (98893)

Formula C₁₇H₃₅NO₅P

MW 364.44

InChIKey VITGNIYTXHNNNE-GFKLRHGZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 61

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 19

Unbranched_Chain 14

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.9343

PSA 124.44

MR 100.558

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.08894

PM7_Total_Energy_ev -4402.89954

PM7_Electronic_Energy_ev -33489.88999

PM7_Dipole_Debye 20.60222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.733

PM7_LUMO_Energy_ev 2.816

PM7_COSMO_Area_square_ang 429.24

PM7_COSMO_Volue_cubic_ang 473.5

PM7_Electron_Affinity_ev -2.816

PM7_Ionization_Energy_ev 3.733

PM7_Energy_Gap_ev 6.549

PM7_Global_Hardness_ev 3.2745

PM7_Global_Softness_ev 0.30539013589861047

PM7_Chemical_Potential_ev -0.4585

PM7_Electronigativity_ev 0.4585

PM7_Back_Donation_Energy_ev -0.818625

PM7_Electrophilicity_ev 0.03209990074820583

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

SMILES C(=CC(C(COP(=O)([O-])[O-])[NH3+])O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)[NH3+])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)/p-1/fC17H35NO5P/h18H/q-1

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)/p+1/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:m/E:m/rA:59cCCCCCCCCCCCCCCCCCN+OOO-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;1.616,-2.5311,0;1.116,-1.6651,0;-1.299,-1.9821,0;1.799,-1.8481,0;

Duplicates ChEBI184163_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184163_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184163_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184163_p7.sdf

Formula	C₁₇H₃₅NO₅P
MW	364.44
InChIKey	VITGNIYTXHNNNE-GFKLRHGZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	61
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	19
Unbranched_Chain	14
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.9343
PSA	124.44
MR	100.558
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.08894
PM7_Total_Energy_ev	-4402.89954
PM7_Electronic_Energy_ev	-33489.88999
PM7_Dipole_Debye	20.60222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.733
PM7_LUMO_Energy_ev	2.816
PM7_COSMO_Area_square_ang	429.24
PM7_COSMO_Volue_cubic_ang	473.5
PM7_Electron_Affinity_ev	-2.816
PM7_Ionization_Energy_ev	3.733
PM7_Energy_Gap_ev	6.549
PM7_Global_Hardness_ev	3.2745
PM7_Global_Softness_ev	0.30539013589861047
PM7_Chemical_Potential_ev	-0.4585
PM7_Electronigativity_ev	0.4585
PM7_Back_Donation_Energy_ev	-0.818625
PM7_Electrophilicity_ev	0.03209990074820583
OPENEYE_Name	[(~{E},2~{S},3~{R})-2-azaniumyl-3-hydroxy-heptadec-4-enyl] phosphate
SMILES	C(=CC(C(COP(=O)([O-])[O-])[NH3+])O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)[NH3+])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)/p-1/fC17H35NO5P/h18H/q-1
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)/p+1/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:m/E:m/rA:59cCCCCCCCCCCCCCCCCCN+OOO-O-OPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;1.616,-2.5311,0;1.116,-1.6651,0;-1.299,-1.9821,0;1.799,-1.8481,0;
Duplicates	ChEBI184163_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184163_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184163_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184163_p7.sdf