CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187732_t1 (102136)

Formula C₂₂H₃₇NO₄

MW 379.54

InChIKey UPMSCJYGQYYJDF-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 17

Unbranched_Chain 15

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 1

XLogP3 0

XLogP 5.62

logP 5.5082

PSA 75.63

MR 110.665

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.01925

PM7_Total_Energy_ev -4570.55607

PM7_Electronic_Energy_ev -39320.1114

PM7_Dipole_Debye 2.04845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.725

PM7_LUMO_Energy_ev 0.076

PM7_COSMO_Area_square_ang 429.31

PM7_COSMO_Volue_cubic_ang 518.99

PM7_Electron_Affinity_ev -0.076

PM7_Ionization_Energy_ev 9.725

PM7_Energy_Gap_ev 9.801

PM7_Global_Hardness_ev 4.9005

PM7_Global_Softness_ev 0.2040608101214162

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -1.225125

PM7_Electrophilicity_ev 2.3748393276196307

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

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

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

InChI 1/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)18-21(25)23-20-16-17-27-22(20)26/h7-8,18,20,24H,2-6,9-17H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)18-21(25)23-20-16-17-27-22(20)26/h7-8,18,20,24H,2-6,9-17H2,1H3,(H,23,25)/b8-7-,19-18-/t20-/m0/s1

AuxInfo 1/1/N:9,14,18,19,15,10,2,3,11,16,20,22,21,17,13,6,7,12,4,8,5,1,23,25,26,24,27/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;;s6;s1s6;;s2;s3;w4s5;s4;s9;s10;s11;s13;s14;s15s18;s16;s17;s20s21;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;s21;s22;s22;s23;s25;/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;9.1213,-5.2289,0;8.603,-.2558,0;6.7767,.5593,0;.1968,-3.1427,0;1.9195,-2.9632,0;9.0177,-4.2342,0;8.7067,-1.2504,0;5.9671,-.0278,0;2.729,-2.3761,0;8.914,-3.2396,0;8.8104,-2.245,0;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;8.624,-5.2807,0;9.6186,-5.177,0;9.1732,-5.7262,0;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;9.515,-4.1824,0;8.5204,-4.2861,0;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;9.4113,-3.1878,0;8.4167,-3.2915,0;8.313,-2.2968,0;9.3077,-2.1932,0;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 ChEBI187732_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187732_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187732_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187732_t1.sdf

Formula	C₂₂H₃₇NO₄
MW	379.54
InChIKey	UPMSCJYGQYYJDF-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	17
Unbranched_Chain	15
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	1
XLogP3	0
XLogP	5.62
logP	5.5082
PSA	75.63
MR	110.665
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.01925
PM7_Total_Energy_ev	-4570.55607
PM7_Electronic_Energy_ev	-39320.1114
PM7_Dipole_Debye	2.04845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.725
PM7_LUMO_Energy_ev	0.076
PM7_COSMO_Area_square_ang	429.31
PM7_COSMO_Volue_cubic_ang	518.99
PM7_Electron_Affinity_ev	-0.076
PM7_Ionization_Energy_ev	9.725
PM7_Energy_Gap_ev	9.801
PM7_Global_Hardness_ev	4.9005
PM7_Global_Softness_ev	0.2040608101214162
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-1.225125
PM7_Electrophilicity_ev	2.3748393276196307
OPENEYE_Name	(2~{Z},11~{Z})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]octadeca-2,11-dienamide
SMILES	C1(=O)C(CCO1)NC(=O)C=C(CCCCCCCC=CCCCCCC)O
Canonical_SMILES	CCCCCC/C=CCCCCCCC/C(=C/C(=O)N[C@H]1CCOC1=O)/O
InChI	1/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)18-21(25)23-20-16-17-27-22(20)26/h7-8,18,20,24H,2-6,9-17H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)18-21(25)23-20-16-17-27-22(20)26/h7-8,18,20,24H,2-6,9-17H2,1H3,(H,23,25)/b8-7-,19-18-/t20-/m0/s1
AuxInfo	1/1/N:9,14,18,19,15,10,2,3,11,16,20,22,21,17,13,6,7,12,4,8,5,1,23,25,26,24,27/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;;s6;s1s6;;s2;s3;w4s5;s4;s9;s10;s11;s13;s14;s15s18;s16;s17;s20s21;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;s21;s22;s22;s23;s25;/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;9.1213,-5.2289,0;8.603,-.2558,0;6.7767,.5593,0;.1968,-3.1427,0;1.9195,-2.9632,0;9.0177,-4.2342,0;8.7067,-1.2504,0;5.9671,-.0278,0;2.729,-2.3761,0;8.914,-3.2396,0;8.8104,-2.245,0;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;8.624,-5.2807,0;9.6186,-5.177,0;9.1732,-5.7262,0;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;9.515,-4.1824,0;8.5204,-4.2861,0;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;9.4113,-3.1878,0;8.4167,-3.2915,0;8.313,-2.2968,0;9.3077,-2.1932,0;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	ChEBI187732_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187732_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187732_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187732_t1.sdf