CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190109_t1 (104202)

Formula C₂₀H₃₃NO₄

MW 351.49

InChIKey QGBUOTZYSGSSMM-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.728

PSA 75.63

MR 101.05

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.25762

PM7_Total_Energy_ev -4270.67546

PM7_Electronic_Energy_ev -31148.81073

PM7_Dipole_Debye 2.07991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.71

PM7_LUMO_Energy_ev 0.037

PM7_COSMO_Area_square_ang 442.09

PM7_COSMO_Volue_cubic_ang 470.11

PM7_Electron_Affinity_ev -0.037

PM7_Ionization_Energy_ev 9.71

PM7_Energy_Gap_ev 9.747

PM7_Global_Hardness_ev 4.8735

PM7_Global_Softness_ev 0.20519134092541294

PM7_Chemical_Potential_ev -4.8365

PM7_Electronigativity_ev 4.8365

PM7_Back_Donation_Energy_ev -1.218375

PM7_Electrophilicity_ev 2.3998904534728633

OPENEYE_Name (2~{Z},11~{Z})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]hexadeca-2,11-dienamide

SMILES C1(=O)C(CCO1)NC(=O)C=C(CCCCCCCC=CCCCC)O

Canonical_SMILES CCCC/C=CCCCCCCC/C(=C/C(=O)N[C@H]1CCOC1=O)/O

InChI 1/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)16-19(23)21-18-14-15-25-20(18)24/h5-6,16,18,22H,2-4,7-15H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)16-19(23)21-18-14-15-25-20(18)24/h5-6,16,18,22H,2-4,7-15H2,1H3,(H,21,23)/b6-5-,17-16-/t18-/m0/s1

AuxInfo 1/1/N:9,14,15,10,2,3,11,16,18,20,19,17,13,6,7,12,4,8,5,1,21,23,24,22,25/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;;s6;s1s6;;s2;s3;w4s5;s4;s9;s10s14;s11;s13;s16;s17;s18s19;s5s8;d1;s4;d5;s1s7;s2;s3;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-1.308,.9518,0;8.4994,.7388,0;7.5862,1.1464,0;1.1099,-3.5503,0;.0931,-2.1481,0;;.3118,.9518,0;-1.0015,0,0;8.914,-3.2396,0;8.603,-.2558,0;6.7767,.5593,0;.1968,-3.1427,0;1.9195,-2.9632,0;8.8104,-2.245,0;8.7067,-1.2504,0;5.9671,-.0278,0;2.729,-2.3761,0;5.1576,-.6149,0;3.5385,-1.789,0;4.3481,-1.2019,0;-.8201,-1.7406,0;-2.2592,1.2604,0;1.2136,-4.5449,0;.9026,-1.561,0;-.5007,1.5426,0;8.9041,1.0324,0;7.5344,1.6437,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;8.4167,-3.2915,0;9.4113,-3.1878,0;8.9658,-3.7369,0;8.1057,-.3076,0;9.1003,-.204,0;7.0702,.1545,0;6.4831,.964,0;-.208,-3.4363,0;1.6259,-2.5584,0;2.213,-3.3679,0;9.3077,-2.1932,0;8.313,-2.2968,0;8.2094,-1.3022,0;9.204,-1.1986,0;6.2607,-.4326,0;5.6736,.377,0;2.4355,-1.9713,0;3.0225,-2.7809,0;5.4511,-1.0196,0;4.8641,-.2101,0;3.245,-1.3843,0;3.8321,-2.1938,0;4.6416,-1.6067,0;4.0545,-.7972,0;-1.2249,-2.0341,0;.8088,-4.8384,0;

Duplicates ChEBI190109_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190109_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190109_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190109_t1.sdf

Formula	C₂₀H₃₃NO₄
MW	351.49
InChIKey	QGBUOTZYSGSSMM-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.728
PSA	75.63
MR	101.05
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.25762
PM7_Total_Energy_ev	-4270.67546
PM7_Electronic_Energy_ev	-31148.81073
PM7_Dipole_Debye	2.07991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.71
PM7_LUMO_Energy_ev	0.037
PM7_COSMO_Area_square_ang	442.09
PM7_COSMO_Volue_cubic_ang	470.11
PM7_Electron_Affinity_ev	-0.037
PM7_Ionization_Energy_ev	9.71
PM7_Energy_Gap_ev	9.747
PM7_Global_Hardness_ev	4.8735
PM7_Global_Softness_ev	0.20519134092541294
PM7_Chemical_Potential_ev	-4.8365
PM7_Electronigativity_ev	4.8365
PM7_Back_Donation_Energy_ev	-1.218375
PM7_Electrophilicity_ev	2.3998904534728633
OPENEYE_Name	(2~{Z},11~{Z})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]hexadeca-2,11-dienamide
SMILES	C1(=O)C(CCO1)NC(=O)C=C(CCCCCCCC=CCCCC)O
Canonical_SMILES	CCCC/C=CCCCCCCC/C(=C/C(=O)N[C@H]1CCOC1=O)/O
InChI	1/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)16-19(23)21-18-14-15-25-20(18)24/h5-6,16,18,22H,2-4,7-15H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)16-19(23)21-18-14-15-25-20(18)24/h5-6,16,18,22H,2-4,7-15H2,1H3,(H,21,23)/b6-5-,17-16-/t18-/m0/s1
AuxInfo	1/1/N:9,14,15,10,2,3,11,16,18,20,19,17,13,6,7,12,4,8,5,1,21,23,24,22,25/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;;s6;s1s6;;s2;s3;w4s5;s4;s9;s10s14;s11;s13;s16;s17;s18s19;s5s8;d1;s4;d5;s1s7;s2;s3;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:-1.308,.9518,0;8.4994,.7388,0;7.5862,1.1464,0;1.1099,-3.5503,0;.0931,-2.1481,0;;.3118,.9518,0;-1.0015,0,0;8.914,-3.2396,0;8.603,-.2558,0;6.7767,.5593,0;.1968,-3.1427,0;1.9195,-2.9632,0;8.8104,-2.245,0;8.7067,-1.2504,0;5.9671,-.0278,0;2.729,-2.3761,0;5.1576,-.6149,0;3.5385,-1.789,0;4.3481,-1.2019,0;-.8201,-1.7406,0;-2.2592,1.2604,0;1.2136,-4.5449,0;.9026,-1.561,0;-.5007,1.5426,0;8.9041,1.0324,0;7.5344,1.6437,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;8.4167,-3.2915,0;9.4113,-3.1878,0;8.9658,-3.7369,0;8.1057,-.3076,0;9.1003,-.204,0;7.0702,.1545,0;6.4831,.964,0;-.208,-3.4363,0;1.6259,-2.5584,0;2.213,-3.3679,0;9.3077,-2.1932,0;8.313,-2.2968,0;8.2094,-1.3022,0;9.204,-1.1986,0;6.2607,-.4326,0;5.6736,.377,0;2.4355,-1.9713,0;3.0225,-2.7809,0;5.4511,-1.0196,0;4.8641,-.2101,0;3.245,-1.3843,0;3.8321,-2.1938,0;4.6416,-1.6067,0;4.0545,-.7972,0;-1.2249,-2.0341,0;.8088,-4.8384,0;
Duplicates	ChEBI190109_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190109_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190109_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190109_t1.sdf