CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20386_p0 (7220)

Formula C₁₈H₃₇NO₃

MW 315.5

InChIKey CQKNELOTFUSOTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 18

Unbranched_Chain 14

Chiral_Centers 3

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.5953

PSA 86.71

MR 94.3588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.00804

PM7_Total_Energy_ev -3783.40163

PM7_Electronic_Energy_ev -31809.15079

PM7_Dipole_Debye 5.6205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.573

PM7_LUMO_Energy_ev 1.226

PM7_COSMO_Area_square_ang 372.58

PM7_COSMO_Volue_cubic_ang 476.59

PM7_Electron_Affinity_ev -1.226

PM7_Ionization_Energy_ev 9.573

PM7_Energy_Gap_ev 10.799

PM7_Global_Hardness_ev 5.3995

PM7_Global_Softness_ev 0.18520233354940271

PM7_Chemical_Potential_ev -4.1735

PM7_Electronigativity_ev 4.1735

PM7_Back_Donation_Energy_ev -1.349875

PM7_Electrophilicity_ev 1.612936591351051

OPENEYE_Name (~{E},2~{S},3~{S},4~{R})-2-aminooctadec-8-ene-1,3,4-triol

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

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

InChI 1/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3

InChI_3D 1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+/t16-,17+,18-/m0/s1

AuxInfo 1/0/N:3,6,9,11,13,12,10,7,4,1,2,5,8,14,15,16,17,18,19,20,21,22/rA:59cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7;s9;s10;s11s12;s8;;s15;s14;s16s17;s16;s15;s17;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;s17;s18;s19;s19;s20;s21;s22;/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;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;-3.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;-4.5,-.866,0;-5.5,-.866,0;-6.5,.134,0;-8.5,-.866,0;-4.5,.134,0;-5.5,-1.866,0;.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;-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;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-6.5,-1.366,0;-4.5,-1.366,0;-5.5,-.366,0;-6.933,.384,0;-6.067,.384,0;-8.75,-1.299,0;-4.067,.384,0;-5.933,-2.116,0;

Duplicates ChEBI20386_p0;ChEBI177557_s0_p0;ChEBI178695_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20386_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20386_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20386_p0.sdf

Formula	C₁₈H₃₇NO₃
MW	315.5
InChIKey	CQKNELOTFUSOTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	18
Unbranched_Chain	14
Chiral_Centers	3
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.5953
PSA	86.71
MR	94.3588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.00804
PM7_Total_Energy_ev	-3783.40163
PM7_Electronic_Energy_ev	-31809.15079
PM7_Dipole_Debye	5.6205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.573
PM7_LUMO_Energy_ev	1.226
PM7_COSMO_Area_square_ang	372.58
PM7_COSMO_Volue_cubic_ang	476.59
PM7_Electron_Affinity_ev	-1.226
PM7_Ionization_Energy_ev	9.573
PM7_Energy_Gap_ev	10.799
PM7_Global_Hardness_ev	5.3995
PM7_Global_Softness_ev	0.18520233354940271
PM7_Chemical_Potential_ev	-4.1735
PM7_Electronigativity_ev	4.1735
PM7_Back_Donation_Energy_ev	-1.349875
PM7_Electrophilicity_ev	1.612936591351051
OPENEYE_Name	(~{E},2~{S},3~{S},4~{R})-2-aminooctadec-8-ene-1,3,4-triol
SMILES	C(=CCCCC(C(C(CO)N)O)O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=C/CCC[C@H]([C@H]([C@H](CO)N)O)O
InChI	1/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3
InChI_3D	1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+/t16-,17+,18-/m0/s1
AuxInfo	1/0/N:3,6,9,11,13,12,10,7,4,1,2,5,8,14,15,16,17,18,19,20,21,22/rA:59cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7;s9;s10;s11s12;s8;;s15;s14;s16s17;s16;s15;s17;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;s17;s18;s19;s19;s20;s21;s22;/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;-3,5.1962,0;-2,3.4641,0;-2.5,4.3301,0;-3.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;-4.5,-.866,0;-5.5,-.866,0;-6.5,.134,0;-8.5,-.866,0;-4.5,.134,0;-5.5,-1.866,0;.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;-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;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-6.5,-1.366,0;-4.5,-1.366,0;-5.5,-.366,0;-6.933,.384,0;-6.067,.384,0;-8.75,-1.299,0;-4.067,.384,0;-5.933,-2.116,0;
Duplicates	ChEBI20386_p0;ChEBI177557_s0_p0;ChEBI178695_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20386_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20386_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20386_p0.sdf