CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182090_s0_p0 (97365)

Formula C₁₈H₃₅NO₃

MW 313.48

InChIKey WWXZQFWOWANITM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 17

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 3.39

logP 3.3713

PSA 86.71

MR 93.8848

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.224

PM7_Total_Energy_ev -3755.90032

PM7_Electronic_Energy_ev -27635.37326

PM7_Dipole_Debye 2.81325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev 0.299

PM7_COSMO_Area_square_ang 415.22

PM7_COSMO_Volue_cubic_ang 443.02

PM7_Electron_Affinity_ev -0.299

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 9.185

PM7_Global_Hardness_ev 4.5925

PM7_Global_Softness_ev 0.21774632553075668

PM7_Chemical_Potential_ev -4.2935

PM7_Electronigativity_ev 4.2935

PM7_Back_Donation_Energy_ev -1.148125

PM7_Electrophilicity_ev 2.0069833696243875

OPENEYE_Name (2~{S},3~{R},4~{S},6~{E},8~{E})-2-aminooctadeca-6,8-diene-1,3,4-triol

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

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

InChI 1/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-13,16-18,20-22H,2-9,14-15,19H2,1H3

InChI_3D 1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-13,16-18,20-22H,2-9,14-15,19H2,1H3/b11-10+,13-12+/t16-,17-,18+/m0/s1

AuxInfo 1/0/N:5,8,10,12,14,13,11,9,6,3,1,2,4,7,15,16,17,18,19,20,21,22/rA:57cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s4;s5;s6;s8;s9;s10;s11;s12s13;;s15;s7;s16s17;s16;s15;s17;s18;s1;s2;s3;s4;s5;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;-.5,.866,0;0,-1.7321,0;4,8.6603,0;0,1.7321,0;-.5,-2.5981,0;3.5,7.7942,0;.5,2.5981,0;3,6.9282,0;1,3.4641,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-2.5,-6.0622,0;-2,-5.1962,0;-1,-3.4641,0;-1.5,-4.3301,0;-1.134,-5.6962,0;-3,-6.9282,0;-.134,-3.9641,0;-2.366,-3.8301,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-.433,1.9821,0;.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;3.933,7.5442,0;3.067,8.0442,0;.067,2.8481,0;.933,2.3481,0;3.433,6.6782,0;2.567,7.1782,0;.567,3.7141,0;1.433,3.2141,0;2.933,5.8122,0;2.067,6.3122,0;1.067,4.5801,0;1.933,4.0801,0;2.433,4.9462,0;1.567,5.4462,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.433,-4.9462,0;-1.433,-3.2141,0;-1.067,-4.5801,0;-1.134,-6.1962,0;-.701,-5.4462,0;-3.5,-6.9282,0;.299,-3.7141,0;-2.799,-4.0801,0;

Duplicates ChEBI182090_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182090_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182090_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182090_s0_p0.sdf

Formula	C₁₈H₃₅NO₃
MW	313.48
InChIKey	WWXZQFWOWANITM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	17
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	3.39
logP	3.3713
PSA	86.71
MR	93.8848
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.224
PM7_Total_Energy_ev	-3755.90032
PM7_Electronic_Energy_ev	-27635.37326
PM7_Dipole_Debye	2.81325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	0.299
PM7_COSMO_Area_square_ang	415.22
PM7_COSMO_Volue_cubic_ang	443.02
PM7_Electron_Affinity_ev	-0.299
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	9.185
PM7_Global_Hardness_ev	4.5925
PM7_Global_Softness_ev	0.21774632553075668
PM7_Chemical_Potential_ev	-4.2935
PM7_Electronigativity_ev	4.2935
PM7_Back_Donation_Energy_ev	-1.148125
PM7_Electrophilicity_ev	2.0069833696243875
OPENEYE_Name	(2~{S},3~{R},4~{S},6~{E},8~{E})-2-aminooctadeca-6,8-diene-1,3,4-triol
SMILES	C(=CCCCCCCCCC)C=CCC(C(C(CO)N)O)O
Canonical_SMILES	CCCCCCCCC/C=C/C=C/C[C@@H]([C@@H]([C@H](CO)N)O)O
InChI	1/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-13,16-18,20-22H,2-9,14-15,19H2,1H3
InChI_3D	1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-13,16-18,20-22H,2-9,14-15,19H2,1H3/b11-10+,13-12+/t16-,17-,18+/m0/s1
AuxInfo	1/0/N:5,8,10,12,14,13,11,9,6,3,1,2,4,7,15,16,17,18,19,20,21,22/rA:57cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s3;s4;s5;s6;s8;s9;s10;s11;s12s13;;s15;s7;s16s17;s16;s15;s17;s18;s1;s2;s3;s4;s5;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;-.5,.866,0;0,-1.7321,0;4,8.6603,0;0,1.7321,0;-.5,-2.5981,0;3.5,7.7942,0;.5,2.5981,0;3,6.9282,0;1,3.4641,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-2.5,-6.0622,0;-2,-5.1962,0;-1,-3.4641,0;-1.5,-4.3301,0;-1.134,-5.6962,0;-3,-6.9282,0;-.134,-3.9641,0;-2.366,-3.8301,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-.433,1.9821,0;.433,1.4821,0;-.067,-2.8481,0;-.933,-2.3481,0;3.933,7.5442,0;3.067,8.0442,0;.067,2.8481,0;.933,2.3481,0;3.433,6.6782,0;2.567,7.1782,0;.567,3.7141,0;1.433,3.2141,0;2.933,5.8122,0;2.067,6.3122,0;1.067,4.5801,0;1.933,4.0801,0;2.433,4.9462,0;1.567,5.4462,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.433,-4.9462,0;-1.433,-3.2141,0;-1.067,-4.5801,0;-1.134,-6.1962,0;-.701,-5.4462,0;-3.5,-6.9282,0;.299,-3.7141,0;-2.799,-4.0801,0;
Duplicates	ChEBI182090_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182090_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182090_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182090_s0_p0.sdf