CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20096_p0_t0 (7196)

Formula C₁₈H₃₅NO₂

MW 297.48

InChIKey VWTPJNGTEYZXFV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 16

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 4.8327

PSA 63.32

MR 92.2352

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.70322

PM7_Total_Energy_ev -3461.33991

PM7_Electronic_Energy_ev -24358.9703

PM7_Dipole_Debye 2.56669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.773

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 415.12

PM7_COSMO_Volue_cubic_ang 431.22

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 9.773

PM7_Energy_Gap_ev 9.517

PM7_Global_Hardness_ev 4.7585

PM7_Global_Softness_ev 0.21015025743406535

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -1.189625

PM7_Electrophilicity_ev 2.6421362036355993

OPENEYE_Name (~{E},2~{S})-2-amino-1-hydroxy-octadec-4-en-3-one

SMILES C(=CCCCCCCCCCCCCC)C(=O)C(CO)N

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

InChI 1/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3

InChI_3D 1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3/b15-14+/t17-/m0/s1

AuxInfo 1/0/N:4,6,8,10,12,14,16,15,13,11,9,7,5,2,1,17,18,3,19,21,20/rA:56cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;s3s17;s18;d3;s17;s1;s2;s4;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;s17;s18;s19;s19;s21;/rC:;-.5,-.866,0;-.5,.866,0;6,-12.1244,0;0,-1.7321,0;5.5,-11.2583,0;.5,-2.5981,0;5,-10.3923,0;1,-3.4641,0;4.5,-9.5263,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;-2.5,.866,0;-1.5,.866,0;-1.5,1.866,0;0,1.7321,0;-3.5,.866,0;.5,0,0;-1,-.866,0;5.567,-12.3744,0;6.433,-11.8744,0;6.25,-12.5574,0;-.433,-1.9821,0;.433,-1.4821,0;5.933,-11.0083,0;5.067,-11.5083,0;.067,-2.8481,0;.933,-2.3481,0;5.433,-10.1423,0;4.567,-10.6423,0;.567,-3.7141,0;1.433,-3.2141,0;4.933,-9.2763,0;4.067,-9.7763,0;1.067,-4.5801,0;1.933,-4.0801,0;4.433,-8.4103,0;3.567,-8.9103,0;1.567,-5.4462,0;2.433,-4.9462,0;3.933,-7.5442,0;3.067,-8.0442,0;2.067,-6.3122,0;2.933,-5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.067,2.116,0;-1.933,2.116,0;-3.75,1.299,0;

Duplicates ChEBI20096_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20096_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20096_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20096_p0_t0.sdf

Formula	C₁₈H₃₅NO₂
MW	297.48
InChIKey	VWTPJNGTEYZXFV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	16
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	4.8327
PSA	63.32
MR	92.2352
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.70322
PM7_Total_Energy_ev	-3461.33991
PM7_Electronic_Energy_ev	-24358.9703
PM7_Dipole_Debye	2.56669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.773
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	415.12
PM7_COSMO_Volue_cubic_ang	431.22
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	9.773
PM7_Energy_Gap_ev	9.517
PM7_Global_Hardness_ev	4.7585
PM7_Global_Softness_ev	0.21015025743406535
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-1.189625
PM7_Electrophilicity_ev	2.6421362036355993
OPENEYE_Name	(~{E},2~{S})-2-amino-1-hydroxy-octadec-4-en-3-one
SMILES	C(=CCCCCCCCCCCCCC)C(=O)C(CO)N
Canonical_SMILES	CCCCCCCCCCCCC/C=C/C(=O)[C@H](CO)N
InChI	1/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3
InChI_3D	1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17,20H,2-13,16,19H2,1H3/b15-14+/t17-/m0/s1
AuxInfo	1/0/N:4,6,8,10,12,14,16,15,13,11,9,7,5,2,1,17,18,3,19,21,20/rA:56cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;s3s17;s18;d3;s17;s1;s2;s4;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;s17;s18;s19;s19;s21;/rC:;-.5,-.866,0;-.5,.866,0;6,-12.1244,0;0,-1.7321,0;5.5,-11.2583,0;.5,-2.5981,0;5,-10.3923,0;1,-3.4641,0;4.5,-9.5263,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;-2.5,.866,0;-1.5,.866,0;-1.5,1.866,0;0,1.7321,0;-3.5,.866,0;.5,0,0;-1,-.866,0;5.567,-12.3744,0;6.433,-11.8744,0;6.25,-12.5574,0;-.433,-1.9821,0;.433,-1.4821,0;5.933,-11.0083,0;5.067,-11.5083,0;.067,-2.8481,0;.933,-2.3481,0;5.433,-10.1423,0;4.567,-10.6423,0;.567,-3.7141,0;1.433,-3.2141,0;4.933,-9.2763,0;4.067,-9.7763,0;1.067,-4.5801,0;1.933,-4.0801,0;4.433,-8.4103,0;3.567,-8.9103,0;1.567,-5.4462,0;2.433,-4.9462,0;3.933,-7.5442,0;3.067,-8.0442,0;2.067,-6.3122,0;2.933,-5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.067,2.116,0;-1.933,2.116,0;-3.75,1.299,0;
Duplicates	ChEBI20096_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20096_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20096_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20096_p0_t0.sdf