CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195579 (108615)

Formula C₁₉H₃₇NO₃

MW 327.51

InChIKey PTGGMPLMNDBPGB-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 19

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 4.7383

PSA 69.56

MR 98.6873

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.79519

PM7_Total_Energy_ev -3906.73779

PM7_Electronic_Energy_ev -28260.13174

PM7_Dipole_Debye 3.48149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.675

PM7_LUMO_Energy_ev 0.568

PM7_COSMO_Area_square_ang 440.49

PM7_COSMO_Volue_cubic_ang 463.49

PM7_Electron_Affinity_ev -0.568

PM7_Ionization_Energy_ev 9.675

PM7_Energy_Gap_ev 10.243

PM7_Global_Hardness_ev 5.1215

PM7_Global_Softness_ev 0.19525529629991215

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -1.280375

PM7_Electrophilicity_ev 2.0242470223567315

OPENEYE_Name ~{N}-[(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]formamide

SMILES C(=CC(C(CO)NC=O)O)CCCCCCCCCCCCC

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

InChI 1/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)18(16-21)20-17-22/h14-15,17-19,21,23H,2-13,16H2,1H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)18(16-21)20-17-22/h14-15,17-19,21,23H,2-13,16H2,1H3,(H,20,22)/b15-14+/t18-,19+/m0/s1

AuxInfo 1/1/N:4,6,8,10,12,14,16,15,13,11,9,7,5,1,2,17,3,19,18,20,22,21,23/F:m/rA:60cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;s2;s17s18;s3s19;d3;s17;s18;s1;s2;s3;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;s20;s22;s23;/rC:;-.5,-.866,0;-1.2321,-2.5981,0;-6.5,11.2583,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;-3.5,6.0622,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;-.366,-3.0981,0;-2.0981,-3.0981,0;1.5,-4.3301,0;.866,-1.2321,0;.5,0,0;-1,-.866,0;-1.2321,-2.0981,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.933,5.8122,0;-3.067,6.3122,0;1.433,-3.2141,0;.567,-3.7141,0;-.433,-1.9821,0;.933,-2.3481,0;-.366,-3.5981,0;2,-4.3301,0;1.299,-1.4821,0;

Duplicates ChEBI195579

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195579.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195579.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195579.sdf

Formula	C₁₉H₃₇NO₃
MW	327.51
InChIKey	PTGGMPLMNDBPGB-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	19
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	4.7383
PSA	69.56
MR	98.6873
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.79519
PM7_Total_Energy_ev	-3906.73779
PM7_Electronic_Energy_ev	-28260.13174
PM7_Dipole_Debye	3.48149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.675
PM7_LUMO_Energy_ev	0.568
PM7_COSMO_Area_square_ang	440.49
PM7_COSMO_Volue_cubic_ang	463.49
PM7_Electron_Affinity_ev	-0.568
PM7_Ionization_Energy_ev	9.675
PM7_Energy_Gap_ev	10.243
PM7_Global_Hardness_ev	5.1215
PM7_Global_Softness_ev	0.19525529629991215
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-1.280375
PM7_Electrophilicity_ev	2.0242470223567315
OPENEYE_Name	~{N}-[(~{E},1~{S},2~{R})-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]formamide
SMILES	C(=CC(C(CO)NC=O)O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC=O)CO)O
InChI	1/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)18(16-21)20-17-22/h14-15,17-19,21,23H,2-13,16H2,1H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)18(16-21)20-17-22/h14-15,17-19,21,23H,2-13,16H2,1H3,(H,20,22)/b15-14+/t18-,19+/m0/s1
AuxInfo	1/1/N:4,6,8,10,12,14,16,15,13,11,9,7,5,1,2,17,3,19,18,20,22,21,23/F:m/rA:60cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;;s2;s17s18;s3s19;d3;s17;s18;s1;s2;s3;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;s20;s22;s23;/rC:;-.5,-.866,0;-1.2321,-2.5981,0;-6.5,11.2583,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;-3.5,6.0622,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;-.366,-3.0981,0;-2.0981,-3.0981,0;1.5,-4.3301,0;.866,-1.2321,0;.5,0,0;-1,-.866,0;-1.2321,-2.0981,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.933,5.8122,0;-3.067,6.3122,0;1.433,-3.2141,0;.567,-3.7141,0;-.433,-1.9821,0;.933,-2.3481,0;-.366,-3.5981,0;2,-4.3301,0;1.299,-1.4821,0;
Duplicates	ChEBI195579
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195579.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195579.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195579.sdf