CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184266_s0_p7 (99002)

Formula C₁₅H₃₂NO₂

MW 258.42

InChIKey KWQIYZIHZCLRSR-UZCOAUAANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 12

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 3.35

logP 2.0371

PSA 68.1

MR 80.0337

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.49482

PM7_Total_Energy_ev -3045.5364

PM7_Electronic_Energy_ev -20935.37863

PM7_Dipole_Debye 29.796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.3

PM7_LUMO_Energy_ev -3.864

PM7_COSMO_Area_square_ang 357.22

PM7_COSMO_Volue_cubic_ang 375.27

PM7_Electron_Affinity_ev 3.864

PM7_Ionization_Energy_ev 12.3

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -8.082

PM7_Electronigativity_ev 8.082

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 7.742854907539118

OPENEYE_Name [(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)tetradec-3-enyl]ammonium

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

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

InChI 1/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)14(16)13-17/h11-12,14-15,17-18H,2-10,13,16H2,1H3/p+1/fC15H32NO2/h16H/q+1

InChI_3D 1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)14(16)13-17/h11-12,14-15,17-18H,2-10,13,16H2,1H3/p+1/b12-11+/t14-,15+/m0/s1

AuxInfo 1/1/N:3,5,7,9,11,12,10,8,6,4,1,2,13,15,14,16,17,18/F:m/rA:50cCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s3;s4;s5;s6;s7;s8;s9;s10s11;;s2;s13s14;s15;s13;s14;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;s15;s16;s16;s17;s18;s16;/rC:;-.5,-.866,0;-5,8.6603,0;-.5,.866,0;-4.5,7.7942,0;-1,1.7321,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;1.5,-4.3301,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-.933,.616,0;-.067,1.116,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;.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;1.25,-4.7631,0;-1.299,-1.9821,0;1.799,-1.8481,0;

Duplicates ChEBI184266_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184266_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184266_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184266_s0_p7.sdf

Formula	C₁₅H₃₂NO₂
MW	258.42
InChIKey	KWQIYZIHZCLRSR-UZCOAUAANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	12
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	3.35
logP	2.0371
PSA	68.1
MR	80.0337
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.49482
PM7_Total_Energy_ev	-3045.5364
PM7_Electronic_Energy_ev	-20935.37863
PM7_Dipole_Debye	29.796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.3
PM7_LUMO_Energy_ev	-3.864
PM7_COSMO_Area_square_ang	357.22
PM7_COSMO_Volue_cubic_ang	375.27
PM7_Electron_Affinity_ev	3.864
PM7_Ionization_Energy_ev	12.3
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-8.082
PM7_Electronigativity_ev	8.082
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	7.742854907539118
OPENEYE_Name	[(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)tetradec-3-enyl]ammonium
SMILES	C(=CC(C(CO)[NH3+])O)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O
InChI	1/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)14(16)13-17/h11-12,14-15,17-18H,2-10,13,16H2,1H3/p+1/fC15H32NO2/h16H/q+1
InChI_3D	1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)14(16)13-17/h11-12,14-15,17-18H,2-10,13,16H2,1H3/p+1/b12-11+/t14-,15+/m0/s1
AuxInfo	1/1/N:3,5,7,9,11,12,10,8,6,4,1,2,13,15,14,16,17,18/F:m/rA:50cCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s3;s4;s5;s6;s7;s8;s9;s10s11;;s2;s13s14;s15;s13;s14;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;s15;s16;s16;s17;s18;s16;/rC:;-.5,-.866,0;-5,8.6603,0;-.5,.866,0;-4.5,7.7942,0;-1,1.7321,0;-4,6.9282,0;-1.5,2.5981,0;-3.5,6.0622,0;-2,3.4641,0;-3,5.1962,0;-2.5,4.3301,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;1.366,-2.0981,0;1.5,-4.3301,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-.933,.616,0;-.067,1.116,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.933,4.0801,0;-2.067,4.5801,0;.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;1.25,-4.7631,0;-1.299,-1.9821,0;1.799,-1.8481,0;
Duplicates	ChEBI184266_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184266_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184266_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184266_s0_p7.sdf