CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36478_p0 (11852)

Formula C₁₈H₃₇NO₂

MW 299.5

InChIKey QFTGJVWBKDHFND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 17

Unbranched_Chain 15

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 4.42

logP 4.6245

PSA 66.48

MR 93.197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.47367

PM7_Total_Energy_ev -3488.47044

PM7_Electronic_Energy_ev -29409.0796

PM7_Dipole_Debye 4.17098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.563

PM7_LUMO_Energy_ev 1.219

PM7_COSMO_Area_square_ang 364.98

PM7_COSMO_Volue_cubic_ang 452.52

PM7_Electron_Affinity_ev -1.219

PM7_Ionization_Energy_ev 9.563

PM7_Energy_Gap_ev 10.782

PM7_Global_Hardness_ev 5.391

PM7_Global_Softness_ev 0.1854943424225561

PM7_Chemical_Potential_ev -4.172

PM7_Electronigativity_ev 4.172

PM7_Back_Donation_Energy_ev -1.34775

PM7_Electrophilicity_ev 1.614318679280282

OPENEYE_Name (~{E},2~{S},3~{R})-2-aminooctadec-8-ene-1,3-diol

SMILES C(=CCCCCC(C(CO)N)O)CCCCCCCCC

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

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/b11-10+/t17-,18+/m0/s1

AuxInfo 1/0/N:3,6,9,12,14,13,10,7,4,1,2,5,8,11,15,16,17,18,19,20,21/rA:58cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.5,-.866,0;-4.5,7.7942,0;-.5,.866,0;0,-1.7321,0;-4,6.9282,0;-1,1.7321,0;.5,-2.5981,0;-3.5,6.0622,0;-1.5,2.5981,0;1,-3.4641,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;1.5,-4.3301,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;1.634,-6.5622,0;3.5,-7.7942,0;2.866,-4.6962,0;.5,0,0;-1,-.866,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-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;1.933,-4.0801,0;1.067,-4.5801,0;3.433,-6.6782,0;2.567,-7.1782,0;2.933,-5.8122,0;1.567,-5.4462,0;1.634,-7.0622,0;1.201,-6.3122,0;4,-7.7942,0;2.866,-4.1962,0;

Duplicates ChEBI36478_p0;ChEBI186760_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36478_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36478_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36478_p0.sdf

Formula	C₁₈H₃₇NO₂
MW	299.5
InChIKey	QFTGJVWBKDHFND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	17
Unbranched_Chain	15
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	4.42
logP	4.6245
PSA	66.48
MR	93.197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.47367
PM7_Total_Energy_ev	-3488.47044
PM7_Electronic_Energy_ev	-29409.0796
PM7_Dipole_Debye	4.17098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.563
PM7_LUMO_Energy_ev	1.219
PM7_COSMO_Area_square_ang	364.98
PM7_COSMO_Volue_cubic_ang	452.52
PM7_Electron_Affinity_ev	-1.219
PM7_Ionization_Energy_ev	9.563
PM7_Energy_Gap_ev	10.782
PM7_Global_Hardness_ev	5.391
PM7_Global_Softness_ev	0.1854943424225561
PM7_Chemical_Potential_ev	-4.172
PM7_Electronigativity_ev	4.172
PM7_Back_Donation_Energy_ev	-1.34775
PM7_Electrophilicity_ev	1.614318679280282
OPENEYE_Name	(~{E},2~{S},3~{R})-2-aminooctadec-8-ene-1,3-diol
SMILES	C(=CCCCCC(C(CO)N)O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=C/CCCC[C@H]([C@H](CO)N)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
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/b11-10+/t17-,18+/m0/s1
AuxInfo	1/0/N:3,6,9,12,14,13,10,7,4,1,2,5,8,11,15,16,17,18,19,20,21/rA:58cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.5,-.866,0;-4.5,7.7942,0;-.5,.866,0;0,-1.7321,0;-4,6.9282,0;-1,1.7321,0;.5,-2.5981,0;-3.5,6.0622,0;-1.5,2.5981,0;1,-3.4641,0;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;1.5,-4.3301,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;1.634,-6.5622,0;3.5,-7.7942,0;2.866,-4.6962,0;.5,0,0;-1,-.866,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-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;1.933,-4.0801,0;1.067,-4.5801,0;3.433,-6.6782,0;2.567,-7.1782,0;2.933,-5.8122,0;1.567,-5.4462,0;1.634,-7.0622,0;1.201,-6.3122,0;4,-7.7942,0;2.866,-4.1962,0;
Duplicates	ChEBI36478_p0;ChEBI186760_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36478_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36478_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36478_p0.sdf