CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36478_p7 (11853)

Formula C₁₈H₃₈NO₂

MW 300.5

InChIKey QFTGJVWBKDHFND-QZMCXYAENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 17

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 3.2074

PSA 68.1

MR 94.4547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.37368

PM7_Total_Energy_ev -3495.77694

PM7_Electronic_Energy_ev -29879.53917

PM7_Dipole_Debye 14.62356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.734

PM7_LUMO_Energy_ev -3.478

PM7_COSMO_Area_square_ang 366.25

PM7_COSMO_Volue_cubic_ang 453.42

PM7_Electron_Affinity_ev 3.478

PM7_Ionization_Energy_ev 11.734

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -7.606

PM7_Electronigativity_ev 7.606

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 7.0071749031007755

OPENEYE_Name [(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-7-enyl]ammonium

SMILES C(=CCCCCC(C(CO)[NH3+])O)CCCCCCCCC

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

InChI 1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,17-18,20-21H,2-9,12-16,19H2,1H3/p+1/fC18H38NO2/h19H/q+1

InChI_3D 1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,17-18,20-21H,2-9,12-16,19H2,1H3/p+1/b11-10+/t17-,18+/m0/s1

AuxInfo 1/1/N:3,6,9,12,14,13,10,7,4,1,2,5,8,11,15,16,17,18,19,20,21/F:m/rA:59cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12s13;s11;;s16;s15s17;s17;s16;s18;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;s16;s17;s18;s19;s19;s20;s21;s19;/rC:;-.5,-.866,0;-4.5,7.7942,0;-.5,.866,0;-1.5,-.866,0;-4,6.9282,0;-1,1.7321,0;-2.5,-.866,0;-3.5,6.0622,0;-1.5,2.5981,0;-3.5,-.866,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;-4.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-6.5,-1.866,0;-8.5,-.866,0;-5.5,.134,0;.5,0,0;-.25,-1.299,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.5,-1.366,0;-4.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-6.5,-.366,0;-5.5,-1.366,0;-7,-1.866,0;-6,-1.866,0;-8.75,-.433,0;-5.067,.384,0;-6.5,-2.366,0;

Duplicates ChEBI36478_p7;ChEBI186760_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36478_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36478_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36478_p7.sdf

Formula	C₁₈H₃₈NO₂
MW	300.5
InChIKey	QFTGJVWBKDHFND-QZMCXYAENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	17
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	3.2074
PSA	68.1
MR	94.4547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.37368
PM7_Total_Energy_ev	-3495.77694
PM7_Electronic_Energy_ev	-29879.53917
PM7_Dipole_Debye	14.62356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.734
PM7_LUMO_Energy_ev	-3.478
PM7_COSMO_Area_square_ang	366.25
PM7_COSMO_Volue_cubic_ang	453.42
PM7_Electron_Affinity_ev	3.478
PM7_Ionization_Energy_ev	11.734
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-7.606
PM7_Electronigativity_ev	7.606
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	7.0071749031007755
OPENEYE_Name	[(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-7-enyl]ammonium
SMILES	C(=CCCCCC(C(CO)[NH3+])O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=C/CCCC[C@H]([C@H](CO)[NH3+])O
InChI	1/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,17-18,20-21H,2-9,12-16,19H2,1H3/p+1/fC18H38NO2/h19H/q+1
InChI_3D	1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,17-18,20-21H,2-9,12-16,19H2,1H3/p+1/b11-10+/t17-,18+/m0/s1
AuxInfo	1/1/N:3,6,9,12,14,13,10,7,4,1,2,5,8,11,15,16,17,18,19,20,21/F:m/rA:59cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12s13;s11;;s16;s15s17;s17;s16;s18;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;s16;s17;s18;s19;s19;s20;s21;s19;/rC:;-.5,-.866,0;-4.5,7.7942,0;-.5,.866,0;-1.5,-.866,0;-4,6.9282,0;-1,1.7321,0;-2.5,-.866,0;-3.5,6.0622,0;-1.5,2.5981,0;-3.5,-.866,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;-4.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-6.5,-1.866,0;-8.5,-.866,0;-5.5,.134,0;.5,0,0;-.25,-1.299,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.5,-1.366,0;-4.5,-.366,0;-7.5,-.366,0;-7.5,-1.366,0;-6.5,-.366,0;-5.5,-1.366,0;-7,-1.866,0;-6,-1.866,0;-8.75,-.433,0;-5.067,.384,0;-6.5,-2.366,0;
Duplicates	ChEBI36478_p7;ChEBI186760_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36478_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36478_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36478_p7.sdf