CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179061_p0 (95113)

Formula C₁₈H₃₉NO₂

MW 301.51

InChIKey CILLLUONWCSDCK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 17

Unbranched_Chain 13

Chiral_Centers 3

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 1

XLogP3 0

XLogP 5.53

logP 4.8469

PSA 66.48

MR 93.671

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.44249

PM7_Total_Energy_ev -3516.3041

PM7_Electronic_Energy_ev -26167.34355

PM7_Dipole_Debye 1.15138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev 2.376

PM7_COSMO_Area_square_ang 419.17

PM7_COSMO_Volue_cubic_ang 445.41

PM7_Electron_Affinity_ev -2.376

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 12.112

PM7_Global_Hardness_ev 6.056

PM7_Global_Softness_ev 0.16512549537648613

PM7_Chemical_Potential_ev -3.68

PM7_Electronigativity_ev 3.68

PM7_Back_Donation_Energy_ev -1.514

PM7_Electrophilicity_ev 1.1180977542932629

OPENEYE_Name (2~{S},3~{S},5~{S})-2-aminooctadecane-3,5-diol

SMILES CCCCCCCCCCCCCC(CC(C(C)N)O)O

Canonical_SMILES CCCCCCCCCCCCC[C@@H](C[C@@H]([C@@H](N)C)O)O

InChI 1/C18H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-18(21)16(2)19/h16-18,20-21H,3-15,19H2,1-2H3

InChI_3D 1S/C18H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-18(21)16(2)19/h16-18,20-21H,3-15,19H2,1-2H3/t16-,17-,18-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21/rA:60cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;;s2;s14s15;s15s16;s16;s17;s18;s1;s1;s1;s2;s2;s2;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;s17;s18;s19;s19;s20;s21;/rC:;16,1,0;0,1,0;1,1,0;2,1,0;3,1,0;4,1,0;5,1,0;6,1,0;7,1,0;8,1,0;9,1,0;10,1,0;11,1,0;13,1,0;15,1,0;12,1,0;14,1,0;15,2,0;12,0,0;14,0,0;.5,0,0;0,-.5,0;-.5,0,0;16,.5,0;16,1.5,0;16.5,1,0;0,1.5,0;-.5,1,0;1,1.5,0;1,.5,0;2,1.5,0;2,.5,0;3,1.5,0;3,.5,0;4,1.5,0;4,.5,0;5,1.5,0;5,.5,0;6,1.5,0;6,.5,0;7,1.5,0;7,.5,0;8,.5,0;8,1.5,0;9,.5,0;9,1.5,0;10,.5,0;10,1.5,0;11,.5,0;11,1.5,0;13,.5,0;13,1.5,0;15,.5,0;12,1.5,0;14,1.5,0;15.433,2.25,0;14.567,2.25,0;11.567,-.25,0;13.567,-.25,0;

Duplicates ChEBI179061_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179061_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179061_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179061_p0.sdf

Formula	C₁₈H₃₉NO₂
MW	301.51
InChIKey	CILLLUONWCSDCK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	17
Unbranched_Chain	13
Chiral_Centers	3
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	1
XLogP3	0
XLogP	5.53
logP	4.8469
PSA	66.48
MR	93.671
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.44249
PM7_Total_Energy_ev	-3516.3041
PM7_Electronic_Energy_ev	-26167.34355
PM7_Dipole_Debye	1.15138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	2.376
PM7_COSMO_Area_square_ang	419.17
PM7_COSMO_Volue_cubic_ang	445.41
PM7_Electron_Affinity_ev	-2.376
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	12.112
PM7_Global_Hardness_ev	6.056
PM7_Global_Softness_ev	0.16512549537648613
PM7_Chemical_Potential_ev	-3.68
PM7_Electronigativity_ev	3.68
PM7_Back_Donation_Energy_ev	-1.514
PM7_Electrophilicity_ev	1.1180977542932629
OPENEYE_Name	(2~{S},3~{S},5~{S})-2-aminooctadecane-3,5-diol
SMILES	CCCCCCCCCCCCCC(CC(C(C)N)O)O
Canonical_SMILES	CCCCCCCCCCCCC[C@@H](C[C@@H]([C@@H](N)C)O)O
InChI	1/C18H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-18(21)16(2)19/h16-18,20-21H,3-15,19H2,1-2H3
InChI_3D	1S/C18H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-18(21)16(2)19/h16-18,20-21H,3-15,19H2,1-2H3/t16-,17-,18-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21/rA:60cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;;s2;s14s15;s15s16;s16;s17;s18;s1;s1;s1;s2;s2;s2;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;s17;s18;s19;s19;s20;s21;/rC:;16,1,0;0,1,0;1,1,0;2,1,0;3,1,0;4,1,0;5,1,0;6,1,0;7,1,0;8,1,0;9,1,0;10,1,0;11,1,0;13,1,0;15,1,0;12,1,0;14,1,0;15,2,0;12,0,0;14,0,0;.5,0,0;0,-.5,0;-.5,0,0;16,.5,0;16,1.5,0;16.5,1,0;0,1.5,0;-.5,1,0;1,1.5,0;1,.5,0;2,1.5,0;2,.5,0;3,1.5,0;3,.5,0;4,1.5,0;4,.5,0;5,1.5,0;5,.5,0;6,1.5,0;6,.5,0;7,1.5,0;7,.5,0;8,.5,0;8,1.5,0;9,.5,0;9,1.5,0;10,.5,0;10,1.5,0;11,.5,0;11,1.5,0;13,.5,0;13,1.5,0;15,.5,0;12,1.5,0;14,1.5,0;15.433,2.25,0;14.567,2.25,0;11.567,-.25,0;13.567,-.25,0;
Duplicates	ChEBI179061_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179061_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179061_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179061_p0.sdf