CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182090_s0_p7 (97366)

Formula C₁₈H₃₆NO₃

MW 314.49

InChIKey WWXZQFWOWANITM-VZISAVBZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 17

Unbranched_Chain 14

Chiral_Centers 3

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 1.9542

PSA 88.33

MR 95.1425

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.80493

PM7_Total_Energy_ev -3763.32343

PM7_Electronic_Energy_ev -28672.02188

PM7_Dipole_Debye 21.10243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.642

PM7_LUMO_Energy_ev -3.307

PM7_COSMO_Area_square_ang 406.96

PM7_COSMO_Volue_cubic_ang 444.33

PM7_Electron_Affinity_ev 3.307

PM7_Ionization_Energy_ev 11.642

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -7.4745

PM7_Electronigativity_ev 7.4745

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 6.702837462507499

OPENEYE_Name [(1~{S},2~{R},3~{S},5~{E},7~{E})-2,3-dihydroxy-1-(hydroxymethyl)heptadeca-5,7-dienyl]ammonium

SMILES C(=CCCCCCCCCC)C=CCC(C(C(CO)[NH3+])O)O

Canonical_SMILES CCCCCCCCC/C=C/C=C/C[C@@H]([C@@H]([C@H](CO)[NH3+])O)O

InChI 1/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-13,16-18,20-22H,2-9,14-15,19H2,1H3/p+1/fC18H36NO3/h19H/q+1

InChI_3D 1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-13,16-18,20-22H,2-9,14-15,19H2,1H3/p+1/b11-10+,13-12+/t16-,17-,18+/m0/s1

AuxInfo 1/1/N:5,8,10,12,14,13,11,9,6,3,1,2,4,7,15,16,17,18,19,20,21,22/F:m/rA:58cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s4;s5;s6;s8;s9;s10;s11;s12s13;;s15;s7;s16s17;s16;s15;s17;s18;s1;s2;s3;s4;s5;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;s19;s19;s20;s21;s22;s19;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;4,8.6603,0;0,1.7321,0;1,-1.7321,0;3.5,7.7942,0;.5,2.5981,0;3,6.9282,0;1,3.4641,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;5,-1.7321,0;4,-1.7321,0;2,-1.7321,0;3,-1.7321,0;4,-2.7321,0;6,-1.7321,0;2,-.7321,0;3,-.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-.433,1.9821,0;.433,1.4821,0;1,-1.2321,0;1,-2.2321,0;3.933,7.5442,0;3.067,8.0442,0;.067,2.8481,0;.933,2.3481,0;3.433,6.6782,0;2.567,7.1782,0;.567,3.7141,0;1.433,3.2141,0;2.933,5.8122,0;2.067,6.3122,0;1.067,4.5801,0;1.933,4.0801,0;2.433,4.9462,0;1.567,5.4462,0;5,-1.2321,0;5,-2.2321,0;4,-1.2321,0;2,-2.2321,0;3,-2.2321,0;3.5,-2.7321,0;4.5,-2.7321,0;6.25,-1.299,0;1.567,-.4821,0;3.433,-.4821,0;4,-3.2321,0;

Duplicates ChEBI182090_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182090_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182090_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182090_s0_p7.sdf

Formula	C₁₈H₃₆NO₃
MW	314.49
InChIKey	WWXZQFWOWANITM-VZISAVBZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	17
Unbranched_Chain	14
Chiral_Centers	3
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	1.9542
PSA	88.33
MR	95.1425
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.80493
PM7_Total_Energy_ev	-3763.32343
PM7_Electronic_Energy_ev	-28672.02188
PM7_Dipole_Debye	21.10243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.642
PM7_LUMO_Energy_ev	-3.307
PM7_COSMO_Area_square_ang	406.96
PM7_COSMO_Volue_cubic_ang	444.33
PM7_Electron_Affinity_ev	3.307
PM7_Ionization_Energy_ev	11.642
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-7.4745
PM7_Electronigativity_ev	7.4745
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	6.702837462507499
OPENEYE_Name	[(1~{S},2~{R},3~{S},5~{E},7~{E})-2,3-dihydroxy-1-(hydroxymethyl)heptadeca-5,7-dienyl]ammonium
SMILES	C(=CCCCCCCCCC)C=CCC(C(C(CO)[NH3+])O)O
Canonical_SMILES	CCCCCCCCC/C=C/C=C/C[C@@H]([C@@H]([C@H](CO)[NH3+])O)O
InChI	1/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-13,16-18,20-22H,2-9,14-15,19H2,1H3/p+1/fC18H36NO3/h19H/q+1
InChI_3D	1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-13,16-18,20-22H,2-9,14-15,19H2,1H3/p+1/b11-10+,13-12+/t16-,17-,18+/m0/s1
AuxInfo	1/1/N:5,8,10,12,14,13,11,9,6,3,1,2,4,7,15,16,17,18,19,20,21,22/F:m/rA:58cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s4;s5;s6;s8;s9;s10;s11;s12s13;;s15;s7;s16s17;s16;s15;s17;s18;s1;s2;s3;s4;s5;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;s19;s19;s20;s21;s22;s19;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;4,8.6603,0;0,1.7321,0;1,-1.7321,0;3.5,7.7942,0;.5,2.5981,0;3,6.9282,0;1,3.4641,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;5,-1.7321,0;4,-1.7321,0;2,-1.7321,0;3,-1.7321,0;4,-2.7321,0;6,-1.7321,0;2,-.7321,0;3,-.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-.433,1.9821,0;.433,1.4821,0;1,-1.2321,0;1,-2.2321,0;3.933,7.5442,0;3.067,8.0442,0;.067,2.8481,0;.933,2.3481,0;3.433,6.6782,0;2.567,7.1782,0;.567,3.7141,0;1.433,3.2141,0;2.933,5.8122,0;2.067,6.3122,0;1.067,4.5801,0;1.933,4.0801,0;2.433,4.9462,0;1.567,5.4462,0;5,-1.2321,0;5,-2.2321,0;4,-1.2321,0;2,-2.2321,0;3,-2.2321,0;3.5,-2.7321,0;4.5,-2.7321,0;6.25,-1.299,0;1.567,-.4821,0;3.433,-.4821,0;4,-3.2321,0;
Duplicates	ChEBI182090_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182090_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182090_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182090_s0_p7.sdf