CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20096_p7_t0 (7197)

Formula C₁₈H₃₆NO₂

MW 298.49

InChIKey VWTPJNGTEYZXFV-PZALSCPXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 3.4156

PSA 64.94

MR 93.4929

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.83342

PM7_Total_Energy_ev -3468.1822

PM7_Electronic_Energy_ev -24646.57615

PM7_Dipole_Debye 37.96465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.055

PM7_LUMO_Energy_ev -4.157

PM7_COSMO_Area_square_ang 417.7

PM7_COSMO_Volue_cubic_ang 434.07

PM7_Electron_Affinity_ev 4.157

PM7_Ionization_Energy_ev 12.055

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -8.106

PM7_Electronigativity_ev 8.106

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 8.31947784249177

OPENEYE_Name [(~{E},1~{S})-1-(hydroxymethyl)-2-oxo-heptadec-3-enyl]ammonium

SMILES C(=CCCCCCCCCCCCCC)C(=O)C(CO)[NH3+]

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

InChI 1/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3/p+1/fC18H36NO2/h19H/q+1

InChI_3D 1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3/p+1/b15-14+/t17-/m0/s1

AuxInfo 1/1/N:4,6,8,10,12,14,16,15,13,11,9,7,5,2,1,17,18,3,19,21,20/F:m/rA:57cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;s3s17;s18;d3;s17;s1;s2;s4;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;s16;s17;s17;s18;s19;s19;s21;s19;/rC:;-.5,-.866,0;-.5,.866,0;6,-12.1244,0;0,-1.7321,0;5.5,-11.2583,0;.5,-2.5981,0;5,-10.3923,0;1,-3.4641,0;4.5,-9.5263,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-1.5,.866,0;1.7321,.7321,0;.5,0,0;-1,-.866,0;5.567,-12.3744,0;6.433,-11.8744,0;6.25,-12.5574,0;-.433,-1.9821,0;.433,-1.4821,0;5.933,-11.0083,0;5.067,-11.5083,0;.067,-2.8481,0;.933,-2.3481,0;5.433,-10.1423,0;4.567,-10.6423,0;.567,-3.7141,0;1.433,-3.2141,0;4.933,-9.2763,0;4.067,-9.7763,0;1.067,-4.5801,0;1.933,-4.0801,0;4.433,-8.4103,0;3.567,-8.9103,0;1.567,-5.4462,0;2.433,-4.9462,0;3.933,-7.5442,0;3.067,-8.0442,0;2.067,-6.3122,0;2.933,-5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-.616,2.6651,0;-1.116,1.799,0;1.7321,.2321,0;-1.299,2.4821,0;

Duplicates ChEBI20096_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20096_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20096_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20096_p7_t0.sdf

Formula	C₁₈H₃₆NO₂
MW	298.49
InChIKey	VWTPJNGTEYZXFV-PZALSCPXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	3.4156
PSA	64.94
MR	93.4929
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.83342
PM7_Total_Energy_ev	-3468.1822
PM7_Electronic_Energy_ev	-24646.57615
PM7_Dipole_Debye	37.96465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.055
PM7_LUMO_Energy_ev	-4.157
PM7_COSMO_Area_square_ang	417.7
PM7_COSMO_Volue_cubic_ang	434.07
PM7_Electron_Affinity_ev	4.157
PM7_Ionization_Energy_ev	12.055
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-8.106
PM7_Electronigativity_ev	8.106
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	8.31947784249177
OPENEYE_Name	[(~{E},1~{S})-1-(hydroxymethyl)-2-oxo-heptadec-3-enyl]ammonium
SMILES	C(=CCCCCCCCCCCCCC)C(=O)C(CO)[NH3+]
Canonical_SMILES	CCCCCCCCCCCCC/C=C/C(=O)[C@H](CO)[NH3+]
InChI	1/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3/p+1/fC18H36NO2/h19H/q+1
InChI_3D	1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3/p+1/b15-14+/t17-/m0/s1
AuxInfo	1/1/N:4,6,8,10,12,14,16,15,13,11,9,7,5,2,1,17,18,3,19,21,20/F:m/rA:57cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;s3s17;s18;d3;s17;s1;s2;s4;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;s16;s17;s17;s18;s19;s19;s21;s19;/rC:;-.5,-.866,0;-.5,.866,0;6,-12.1244,0;0,-1.7321,0;5.5,-11.2583,0;.5,-2.5981,0;5,-10.3923,0;1,-3.4641,0;4.5,-9.5263,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-1.5,.866,0;1.7321,.7321,0;.5,0,0;-1,-.866,0;5.567,-12.3744,0;6.433,-11.8744,0;6.25,-12.5574,0;-.433,-1.9821,0;.433,-1.4821,0;5.933,-11.0083,0;5.067,-11.5083,0;.067,-2.8481,0;.933,-2.3481,0;5.433,-10.1423,0;4.567,-10.6423,0;.567,-3.7141,0;1.433,-3.2141,0;4.933,-9.2763,0;4.067,-9.7763,0;1.067,-4.5801,0;1.933,-4.0801,0;4.433,-8.4103,0;3.567,-8.9103,0;1.567,-5.4462,0;2.433,-4.9462,0;3.933,-7.5442,0;3.067,-8.0442,0;2.067,-6.3122,0;2.933,-5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-.616,2.6651,0;-1.116,1.799,0;1.7321,.2321,0;-1.299,2.4821,0;
Duplicates	ChEBI20096_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20096_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20096_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20096_p7_t0.sdf