CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192217 (105868)

Formula C₂₆H₄₂ClNO₅

MW 484.07

InChIKey ORRFIXSGNXBETO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 5

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.7769

PSA 79.37

MR 133.382

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.93711

PM7_Total_Energy_ev -5689.44423

PM7_Electronic_Energy_ev -58275.22196

PM7_Dipole_Debye 4.46895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 468.76

PM7_COSMO_Volue_cubic_ang 639.57

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 8.786

PM7_Global_Hardness_ev 4.393

PM7_Global_Softness_ev 0.22763487366264512

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -1.09825

PM7_Electrophilicity_ev 2.471613931254268

OPENEYE_Name (~{E},7~{S})-~{N}-[(~{Z})-3-chloro-2-[(1~{R},3~{S},4~{S},6~{R})-4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]allyl]-7-methoxy-~{N}-methyl-tetradec-4-enamide

SMILES C1(=O)C(C(CC2C1(O2)C(=CCl)CN(C(=O)CCC=CCC(CCCCCCC)OC)C)O)C

Canonical_SMILES CCCCCCC[C@@H](C/C=C/CCC(=O)N(C/C(=C/Cl)/[C@@]12O[C@@H]1C[C@@H]([C@@H](C2=O)C)O)C)OC

InChI 1/C26H42ClNO5/c1-5-6-7-8-10-13-21(32-4)14-11-9-12-15-24(30)28(3)18-20(17-27)26-23(33-26)16-22(29)19(2)25(26)31/h9,11,17,19,21-23,29H,5-8,10,12-16,18H2,1-4H3

InChI_3D 1S/C26H42ClNO5/c1-5-6-7-8-10-13-21(32-4)14-11-9-12-15-24(30)28(3)18-20(17-27)26-23(33-26)16-22(29)19(2)25(26)31/h9,11,17,19,21-23,29H,5-8,10,12-16,18H2,1-4H3/b11-9+,20-17-/t19-,21-,22-,23+,26+/m0/s1

AuxInfo 1/0/N:13,12,14,15,20,21,22,23,2,24,3,16,25,17,19,7,4,18,8,5,26,10,9,6,1,11,33,27,31,29,28,32,30/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;;s1;s7;s7s8;s1s5s9;s8;;;;s2;s3;s5;s6s16;s13;s20;s21;s22;s23;s24;s17s25;s6s14s18;d1;d6;s9s11;s10;s15s26;s4;s2;s3;s4;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s31;/rC:.8675,-.4975,0;7.1107,-1.6428,0;7.977,-2.1424,0;2.1111,-2.3771,0;2.6107,-1.5109,0;5.1103,-.6437,0;.8675,1.5129,0;;1.735,1.0052,0;0,1.0052,0;1.735,.0043,0;-.5954,-1.6456,0;7.981,-11.1424,0;5.1111,-2.3758,0;5.9779,-4.1433,0;7.1103,-.6428,0;7.9774,-3.1424,0;3.6107,-1.5104,0;6.1103,-.6433,0;7.9806,-10.1424,0;7.9801,-9.1424,0;7.9797,-8.1424,0;7.9792,-7.1424,0;7.9788,-6.1424,0;7.9783,-5.1424,0;7.9779,-4.1424,0;4.6107,-1.51,0;.8694,-1.4975,0;4.6099,.2221,0;2.6018,.5048,0;-1.7228,.6979,0;6.9779,-4.1429,0;2.6115,-3.2429,0;6.6778,-1.893,0;8.4099,-1.8922,0;1.6111,-2.3773,0;.5454,1.8953,0;1.1896,1.8953,0;-.4925,.0863,0;1.9863,1.4375,0;-.1729,1.4744,0;-.1252,-1.8157,0;-1.0655,-1.4755,0;-.7655,-2.1158,0;7.481,-11.1426,0;8.481,-11.1422,0;7.9812,-11.6424,0;5.544,-2.1256,0;4.6782,-2.626,0;5.3613,-2.8087,0;5.9777,-3.6433,0;5.9781,-4.6433,0;5.4779,-4.1435,0;7.1101,-.1428,0;7.6103,-.6426,0;7.4774,-3.1426,0;8.4774,-3.1422,0;3.6105,-1.0104,0;3.6109,-2.0104,0;6.1101,-.1433,0;6.1105,-1.1433,0;8.4806,-10.1422,0;7.4806,-10.1426,0;8.4801,-9.1422,0;7.4801,-9.1426,0;8.4797,-8.1422,0;7.4797,-8.1426,0;8.4792,-7.1422,0;7.4792,-7.1426,0;8.4788,-6.1422,0;7.4788,-6.1426,0;8.4783,-5.1422,0;7.4783,-5.1426,0;8.4779,-4.1422,0;-2.045,1.0803,0;

Duplicates ChEBI192217

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192217.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192217.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192217.sdf

Formula	C₂₆H₄₂ClNO₅
MW	484.07
InChIKey	ORRFIXSGNXBETO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	5
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.7769
PSA	79.37
MR	133.382
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.93711
PM7_Total_Energy_ev	-5689.44423
PM7_Electronic_Energy_ev	-58275.22196
PM7_Dipole_Debye	4.46895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	468.76
PM7_COSMO_Volue_cubic_ang	639.57
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	8.786
PM7_Global_Hardness_ev	4.393
PM7_Global_Softness_ev	0.22763487366264512
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-1.09825
PM7_Electrophilicity_ev	2.471613931254268
OPENEYE_Name	(~{E},7~{S})-~{N}-[(~{Z})-3-chloro-2-[(1~{R},3~{S},4~{S},6~{R})-4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]allyl]-7-methoxy-~{N}-methyl-tetradec-4-enamide
SMILES	C1(=O)C(C(CC2C1(O2)C(=CCl)CN(C(=O)CCC=CCC(CCCCCCC)OC)C)O)C
Canonical_SMILES	CCCCCCC[C@@H](C/C=C/CCC(=O)N(C/C(=C/Cl)/[C@@]12O[C@@H]1C[C@@H]([C@@H](C2=O)C)O)C)OC
InChI	1/C26H42ClNO5/c1-5-6-7-8-10-13-21(32-4)14-11-9-12-15-24(30)28(3)18-20(17-27)26-23(33-26)16-22(29)19(2)25(26)31/h9,11,17,19,21-23,29H,5-8,10,12-16,18H2,1-4H3
InChI_3D	1S/C26H42ClNO5/c1-5-6-7-8-10-13-21(32-4)14-11-9-12-15-24(30)28(3)18-20(17-27)26-23(33-26)16-22(29)19(2)25(26)31/h9,11,17,19,21-23,29H,5-8,10,12-16,18H2,1-4H3/b11-9+,20-17-/t19-,21-,22-,23+,26+/m0/s1
AuxInfo	1/0/N:13,12,14,15,20,21,22,23,2,24,3,16,25,17,19,7,4,18,8,5,26,10,9,6,1,11,33,27,31,29,28,32,30/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;;s1;s7;s7s8;s1s5s9;s8;;;;s2;s3;s5;s6s16;s13;s20;s21;s22;s23;s24;s17s25;s6s14s18;d1;d6;s9s11;s10;s15s26;s4;s2;s3;s4;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s31;/rC:.8675,-.4975,0;7.1107,-1.6428,0;7.977,-2.1424,0;2.1111,-2.3771,0;2.6107,-1.5109,0;5.1103,-.6437,0;.8675,1.5129,0;;1.735,1.0052,0;0,1.0052,0;1.735,.0043,0;-.5954,-1.6456,0;7.981,-11.1424,0;5.1111,-2.3758,0;5.9779,-4.1433,0;7.1103,-.6428,0;7.9774,-3.1424,0;3.6107,-1.5104,0;6.1103,-.6433,0;7.9806,-10.1424,0;7.9801,-9.1424,0;7.9797,-8.1424,0;7.9792,-7.1424,0;7.9788,-6.1424,0;7.9783,-5.1424,0;7.9779,-4.1424,0;4.6107,-1.51,0;.8694,-1.4975,0;4.6099,.2221,0;2.6018,.5048,0;-1.7228,.6979,0;6.9779,-4.1429,0;2.6115,-3.2429,0;6.6778,-1.893,0;8.4099,-1.8922,0;1.6111,-2.3773,0;.5454,1.8953,0;1.1896,1.8953,0;-.4925,.0863,0;1.9863,1.4375,0;-.1729,1.4744,0;-.1252,-1.8157,0;-1.0655,-1.4755,0;-.7655,-2.1158,0;7.481,-11.1426,0;8.481,-11.1422,0;7.9812,-11.6424,0;5.544,-2.1256,0;4.6782,-2.626,0;5.3613,-2.8087,0;5.9777,-3.6433,0;5.9781,-4.6433,0;5.4779,-4.1435,0;7.1101,-.1428,0;7.6103,-.6426,0;7.4774,-3.1426,0;8.4774,-3.1422,0;3.6105,-1.0104,0;3.6109,-2.0104,0;6.1101,-.1433,0;6.1105,-1.1433,0;8.4806,-10.1422,0;7.4806,-10.1426,0;8.4801,-9.1422,0;7.4801,-9.1426,0;8.4797,-8.1422,0;7.4797,-8.1426,0;8.4792,-7.1422,0;7.4792,-7.1426,0;8.4788,-6.1422,0;7.4788,-6.1426,0;8.4783,-5.1422,0;7.4783,-5.1426,0;8.4779,-4.1422,0;-2.045,1.0803,0;
Duplicates	ChEBI192217
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192217.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192217.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192217.sdf