CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195249 (108411)

Formula C₁₈H₃₈NO

MW 284.5

InChIKey BPUUVXWJPCOCMG-AYTIDIEWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 4.235

PSA 47.87

MR 93.2929

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.81073

PM7_Total_Energy_ev -3200.51808

PM7_Electronic_Energy_ev -23660.75897

PM7_Dipole_Debye 39.43565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.638

PM7_LUMO_Energy_ev -3.668

PM7_COSMO_Area_square_ang 407.19

PM7_COSMO_Volue_cubic_ang 427.76

PM7_Electron_Affinity_ev 3.668

PM7_Ionization_Energy_ev 10.638

PM7_Energy_Gap_ev 6.97

PM7_Global_Hardness_ev 3.485

PM7_Global_Softness_ev 0.28694404591104733

PM7_Chemical_Potential_ev -7.153

PM7_Electronigativity_ev 7.153

PM7_Back_Donation_Energy_ev -0.87125

PM7_Electrophilicity_ev 7.340804734576758

OPENEYE_Name [(~{Z},1~{S},2~{R})-2-hydroxy-1-methyl-heptadec-13-enyl]ammonium

SMILES C(=CCCCCCCCCCCC(C(C)[NH3+])O)CCC

Canonical_SMILES CCC/C=CCCCCCCCCCC[C@H]([C@@H]([NH3+])C)O

InChI 1/C18H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h5-6,17-18,20H,3-4,7-16,19H2,1-2H3/p+1/fC18H38NO/h19H/q+1

InChI_3D 1S/C18H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h5-6,17-18,20H,3-4,7-16,19H2,1-2H3/p+1/b6-5-/t17-,18+/m0/s1

AuxInfo 1/1/N:3,4,7,5,1,2,6,8,9,10,11,12,13,14,15,16,17,18,19,20/F:m/rA:58cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s4;s16s17;s17;s18;s1;s2;s3;s3;s3;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;s18;s19;s19;s19;s20;/rC:;-.5,-.866,0;-1.5,2.5981,0;-9.0263,-8.0981,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;-.366,-3.0981,0;-1.2321,-3.5981,0;-2.0981,-4.0981,0;-2.9641,-4.5981,0;-3.8301,-5.0981,0;-4.6962,-5.5981,0;-5.5622,-6.0981,0;-6.4282,-6.5981,0;-8.1603,-7.5981,0;-7.2942,-7.0981,0;-7.6603,-8.4641,0;-7.7942,-6.232,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-9.2763,-7.6651,0;-8.7763,-8.5311,0;-9.4593,-8.3481,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;.75,-3.0311,0;.933,-2.3481,0;-.116,-3.5311,0;-.616,-2.6651,0;-.9821,-4.0311,0;-1.4821,-3.1651,0;-1.8481,-4.5311,0;-2.3481,-3.6651,0;-2.7141,-5.0311,0;-3.2141,-4.1651,0;-4.0801,-4.6651,0;-3.5801,-5.5311,0;-4.9462,-5.1651,0;-4.4462,-6.0311,0;-5.8122,-5.6651,0;-5.3122,-6.5311,0;-6.6782,-6.1651,0;-6.1782,-7.0311,0;-8.4103,-7.1651,0;-7.0442,-7.5311,0;-8.0933,-8.7141,0;-7.2272,-8.2141,0;-7.4103,-8.8971,0;-7.5442,-5.799,0;

Duplicates ChEBI195249

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195249.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195249.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195249.sdf

Formula	C₁₈H₃₈NO
MW	284.5
InChIKey	BPUUVXWJPCOCMG-AYTIDIEWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	4.235
PSA	47.87
MR	93.2929
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.81073
PM7_Total_Energy_ev	-3200.51808
PM7_Electronic_Energy_ev	-23660.75897
PM7_Dipole_Debye	39.43565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.638
PM7_LUMO_Energy_ev	-3.668
PM7_COSMO_Area_square_ang	407.19
PM7_COSMO_Volue_cubic_ang	427.76
PM7_Electron_Affinity_ev	3.668
PM7_Ionization_Energy_ev	10.638
PM7_Energy_Gap_ev	6.97
PM7_Global_Hardness_ev	3.485
PM7_Global_Softness_ev	0.28694404591104733
PM7_Chemical_Potential_ev	-7.153
PM7_Electronigativity_ev	7.153
PM7_Back_Donation_Energy_ev	-0.87125
PM7_Electrophilicity_ev	7.340804734576758
OPENEYE_Name	[(~{Z},1~{S},2~{R})-2-hydroxy-1-methyl-heptadec-13-enyl]ammonium
SMILES	C(=CCCCCCCCCCCC(C(C)[NH3+])O)CCC
Canonical_SMILES	CCC/C=CCCCCCCCCCC[C@H]([C@@H]([NH3+])C)O
InChI	1/C18H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h5-6,17-18,20H,3-4,7-16,19H2,1-2H3/p+1/fC18H38NO/h19H/q+1
InChI_3D	1S/C18H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h5-6,17-18,20H,3-4,7-16,19H2,1-2H3/p+1/b6-5-/t17-,18+/m0/s1
AuxInfo	1/1/N:3,4,7,5,1,2,6,8,9,10,11,12,13,14,15,16,17,18,19,20/F:m/rA:58cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s4;s16s17;s17;s18;s1;s2;s3;s3;s3;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;s18;s19;s19;s19;s20;/rC:;-.5,-.866,0;-1.5,2.5981,0;-9.0263,-8.0981,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;-.366,-3.0981,0;-1.2321,-3.5981,0;-2.0981,-4.0981,0;-2.9641,-4.5981,0;-3.8301,-5.0981,0;-4.6962,-5.5981,0;-5.5622,-6.0981,0;-6.4282,-6.5981,0;-8.1603,-7.5981,0;-7.2942,-7.0981,0;-7.6603,-8.4641,0;-7.7942,-6.232,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-9.2763,-7.6651,0;-8.7763,-8.5311,0;-9.4593,-8.3481,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;.75,-3.0311,0;.933,-2.3481,0;-.116,-3.5311,0;-.616,-2.6651,0;-.9821,-4.0311,0;-1.4821,-3.1651,0;-1.8481,-4.5311,0;-2.3481,-3.6651,0;-2.7141,-5.0311,0;-3.2141,-4.1651,0;-4.0801,-4.6651,0;-3.5801,-5.5311,0;-4.9462,-5.1651,0;-4.4462,-6.0311,0;-5.8122,-5.6651,0;-5.3122,-6.5311,0;-6.6782,-6.1651,0;-6.1782,-7.0311,0;-8.4103,-7.1651,0;-7.0442,-7.5311,0;-8.0933,-8.7141,0;-7.2272,-8.2141,0;-7.4103,-8.8971,0;-7.5442,-5.799,0;
Duplicates	ChEBI195249
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195249.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195249.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195249.sdf