CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185542_t1 (100167)

Formula C₂₀H₃₃NO₄

MW 351.49

InChIKey IJGQEXVBMOUSMU-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 -201.46417

PM7_Total_Energy_ev -4270.58442

PM7_Electronic_Energy_ev -36298.74813

PM7_Dipole_Debye 1.93668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.722

PM7_LUMO_Energy_ev 0.103

PM7_COSMO_Area_square_ang 385.3

PM7_COSMO_Volue_cubic_ang 477.09

PM7_Electron_Affinity_ev -0.103

PM7_Ionization_Energy_ev 9.722

PM7_Energy_Gap_ev 9.825

PM7_Global_Hardness_ev 4.9125

PM7_Global_Softness_ev 0.2035623409669211

PM7_Chemical_Potential_ev -4.8095

PM7_Electronigativity_ev 4.8095

PM7_Back_Donation_Energy_ev -1.228125

PM7_Electrophilicity_ev 2.354329796437659

OPENEYE_Name (2~{Z},9~{Z})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]hexadeca-2,9-dienamide

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

Canonical_SMILES CCCCCC/C=CCCCCC/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/h7-8,16,18,22H,2-6,9-15H2,1H3,(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/h7-8,16,18,22H,2-6,9-15H2,1H3,(H,21,23)/b8-7-,17-16-/t18-/m0/s1

AuxInfo 1/1/N:9,14,18,20,16,11,3,2,10,15,19,17,13,6,7,12,4,8,5,1,21,23,24,22,25/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;;s6;s1s6;;s2;s3;w4s5;s4;s9;s10;s11;s13;s14;s15s17;s16s18;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;-1.7913,-9.1311,0;-2.6008,-9.7181,0;-2.4132,-3.1634,0;-1.7074,-1.5817,0;;.3118,.9518,0;-1.0015,0,0;-1.9789,-15.6858,0;-1.895,-8.1364,0;-2.4972,-10.7127,0;-1.6037,-2.5763,0;-2.3096,-4.158,0;-2.0825,-14.6912,0;-1.9986,-7.1418,0;-2.3935,-11.7074,0;-2.2059,-5.1526,0;-2.1862,-13.6966,0;-2.1023,-6.1472,0;-2.2899,-12.702,0;-.8978,-.9946,0;-2.2592,1.2604,0;-3.3264,-2.7558,0;-2.6206,-1.1742,0;-.5007,1.5426,0;-1.3347,-9.3348,0;-3.0574,-9.5144,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-1.4816,-15.634,0;-2.4762,-15.7376,0;-1.927,-16.1831,0;-2.3923,-8.1883,0;-1.3976,-8.0846,0;-1.9999,-10.6609,0;-2.9945,-10.7646,0;-1.1471,-2.7801,0;-1.8123,-4.1062,0;-2.8069,-4.2098,0;-2.5798,-14.743,0;-1.5852,-14.6394,0;-2.4959,-7.1937,0;-1.5013,-7.09,0;-1.8962,-11.6555,0;-2.8908,-11.7592,0;-1.7086,-5.1008,0;-2.7032,-5.2044,0;-2.6835,-13.7484,0;-1.6889,-13.6448,0;-2.5996,-6.199,0;-1.605,-6.0954,0;-1.7925,-12.6501,0;-2.7872,-12.7538,0;-.4412,-1.1984,0;-3.3783,-2.2585,0;

Duplicates ChEBI185542_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185542_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185542_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185542_t1.sdf

Formula	C₂₀H₃₃NO₄
MW	351.49
InChIKey	IJGQEXVBMOUSMU-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	-201.46417
PM7_Total_Energy_ev	-4270.58442
PM7_Electronic_Energy_ev	-36298.74813
PM7_Dipole_Debye	1.93668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.722
PM7_LUMO_Energy_ev	0.103
PM7_COSMO_Area_square_ang	385.3
PM7_COSMO_Volue_cubic_ang	477.09
PM7_Electron_Affinity_ev	-0.103
PM7_Ionization_Energy_ev	9.722
PM7_Energy_Gap_ev	9.825
PM7_Global_Hardness_ev	4.9125
PM7_Global_Softness_ev	0.2035623409669211
PM7_Chemical_Potential_ev	-4.8095
PM7_Electronigativity_ev	4.8095
PM7_Back_Donation_Energy_ev	-1.228125
PM7_Electrophilicity_ev	2.354329796437659
OPENEYE_Name	(2~{Z},9~{Z})-3-hydroxy-~{N}-[(3~{S})-2-oxotetrahydrofuran-3-yl]hexadeca-2,9-dienamide
SMILES	C1(=O)C(CCO1)NC(=O)C=C(CCCCCC=CCCCCCC)O
Canonical_SMILES	CCCCCC/C=CCCCCC/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/h7-8,16,18,22H,2-6,9-15H2,1H3,(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/h7-8,16,18,22H,2-6,9-15H2,1H3,(H,21,23)/b8-7-,17-16-/t18-/m0/s1
AuxInfo	1/1/N:9,14,18,20,16,11,3,2,10,15,19,17,13,6,7,12,4,8,5,1,21,23,24,22,25/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;;s6;s1s6;;s2;s3;w4s5;s4;s9;s10;s11;s13;s14;s15s17;s16s18;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;-1.7913,-9.1311,0;-2.6008,-9.7181,0;-2.4132,-3.1634,0;-1.7074,-1.5817,0;;.3118,.9518,0;-1.0015,0,0;-1.9789,-15.6858,0;-1.895,-8.1364,0;-2.4972,-10.7127,0;-1.6037,-2.5763,0;-2.3096,-4.158,0;-2.0825,-14.6912,0;-1.9986,-7.1418,0;-2.3935,-11.7074,0;-2.2059,-5.1526,0;-2.1862,-13.6966,0;-2.1023,-6.1472,0;-2.2899,-12.702,0;-.8978,-.9946,0;-2.2592,1.2604,0;-3.3264,-2.7558,0;-2.6206,-1.1742,0;-.5007,1.5426,0;-1.3347,-9.3348,0;-3.0574,-9.5144,0;.4889,-.1047,0;-.0527,-.4972,0;.5623,1.3845,0;.7682,.7476,0;-1.4908,-.1031,0;-1.4816,-15.634,0;-2.4762,-15.7376,0;-1.927,-16.1831,0;-2.3923,-8.1883,0;-1.3976,-8.0846,0;-1.9999,-10.6609,0;-2.9945,-10.7646,0;-1.1471,-2.7801,0;-1.8123,-4.1062,0;-2.8069,-4.2098,0;-2.5798,-14.743,0;-1.5852,-14.6394,0;-2.4959,-7.1937,0;-1.5013,-7.09,0;-1.8962,-11.6555,0;-2.8908,-11.7592,0;-1.7086,-5.1008,0;-2.7032,-5.2044,0;-2.6835,-13.7484,0;-1.6889,-13.6448,0;-2.5996,-6.199,0;-1.605,-6.0954,0;-1.7925,-12.6501,0;-2.7872,-12.7538,0;-.4412,-1.1984,0;-3.3783,-2.2585,0;
Duplicates	ChEBI185542_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185542_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185542_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185542_t1.sdf