CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184266_s0_p0 (99001)

Formula C₁₅H₃₁NO₂

MW 257.42

InChIKey KWQIYZIHZCLRSR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.4542

PSA 66.48

MR 78.776

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.53107

PM7_Total_Energy_ev -3038.512

PM7_Electronic_Energy_ev -20610.24075

PM7_Dipole_Debye 2.24127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.749

PM7_LUMO_Energy_ev 0.965

PM7_COSMO_Area_square_ang 355.74

PM7_COSMO_Volue_cubic_ang 375.04

PM7_Electron_Affinity_ev -0.965

PM7_Ionization_Energy_ev 9.749

PM7_Energy_Gap_ev 10.714

PM7_Global_Hardness_ev 5.357

PM7_Global_Softness_ev 0.1866716445771887

PM7_Chemical_Potential_ev -4.392

PM7_Electronigativity_ev 4.392

PM7_Back_Donation_Energy_ev -1.33925

PM7_Electrophilicity_ev 1.8004166511106963

OPENEYE_Name (~{E},2~{S},3~{R})-2-aminopentadec-4-ene-1,3-diol

SMILES C(=CC(C(CO)N)O)CCCCCCCCCC

Canonical_SMILES CCCCCCCCCC/C=C/[C@H]([C@H](CO)N)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

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/b12-11+/t14-,15+/m0/s1

AuxInfo 1/0/N:3,5,7,9,11,12,10,8,6,4,1,2,13,15,14,16,17,18/rA:49cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.799,-2.3481,0;1.366,-1.5981,0;1.25,-4.7631,0;-1.299,-1.9821,0;

Duplicates ChEBI184266_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184266_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184266_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184266_s0_p0.sdf

Formula	C₁₅H₃₁NO₂
MW	257.42
InChIKey	KWQIYZIHZCLRSR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.4542
PSA	66.48
MR	78.776
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.53107
PM7_Total_Energy_ev	-3038.512
PM7_Electronic_Energy_ev	-20610.24075
PM7_Dipole_Debye	2.24127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.749
PM7_LUMO_Energy_ev	0.965
PM7_COSMO_Area_square_ang	355.74
PM7_COSMO_Volue_cubic_ang	375.04
PM7_Electron_Affinity_ev	-0.965
PM7_Ionization_Energy_ev	9.749
PM7_Energy_Gap_ev	10.714
PM7_Global_Hardness_ev	5.357
PM7_Global_Softness_ev	0.1866716445771887
PM7_Chemical_Potential_ev	-4.392
PM7_Electronigativity_ev	4.392
PM7_Back_Donation_Energy_ev	-1.33925
PM7_Electrophilicity_ev	1.8004166511106963
OPENEYE_Name	(~{E},2~{S},3~{R})-2-aminopentadec-4-ene-1,3-diol
SMILES	C(=CC(C(CO)N)O)CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=C/[C@H]([C@H](CO)N)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
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/b12-11+/t14-,15+/m0/s1
AuxInfo	1/0/N:3,5,7,9,11,12,10,8,6,4,1,2,13,15,14,16,17,18/rA:49cCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.799,-2.3481,0;1.366,-1.5981,0;1.25,-4.7631,0;-1.299,-1.9821,0;
Duplicates	ChEBI184266_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184266_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184266_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184266_s0_p0.sdf