CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187110_s0 (101555)

Formula C₂₂H₃₃NOS

MW 359.57

InChIKey SSJXRCYFOOLEKV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 5.412

PSA 46.89

MR 117.431

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.72062

PM7_Total_Energy_ev -3803.39182

PM7_Electronic_Energy_ev -31995.13813

PM7_Dipole_Debye 3.40645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 427.67

PM7_COSMO_Volue_cubic_ang 511.3

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.5255

PM7_Electronigativity_ev 4.5255

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.46540872156013

OPENEYE_Name (4~{S})-4-[(1~{Z},5~{E},7~{E},11~{R})-11-methoxytetradeca-1,5,7,13-tetraenyl]-2-[(1~{R},2~{S})-2-methylcyclopropyl]-4,5-dihydrothiazole

SMILES C1(=NC(CS1)C=CCCC=CC=CCCC(CC=C)OC)C2CC2C

Canonical_SMILES C=CC[C@@H](CC/C=C/C=C/CC/C=C[C@H]1CSC(=N1)[C@@H]1C[C@@H]1C)OC

InChI 1/C22H33NOS/c1-4-13-20(24-3)15-12-10-8-6-5-7-9-11-14-19-17-25-22(23-19)21-16-18(21)2/h4-6,8,10-11,14,18-21H,1,7,9,12-13,15-17H2,2-3H3

InChI_3D 1S/C22H33NOS/c1-4-13-20(24-3)15-12-10-8-6-5-7-9-11-14-19-17-25-22(23-19)21-16-18(21)2/h4-6,8,10-11,14,18-21H,1,7,9,12-13,15-17H2,2-3H3/b6-5+,10-8+,14-11-/t18-,19-,20-,21+/m0/s1

AuxInfo 1/0/N:2,15,16,6,7,3,18,4,20,8,9,19,17,5,21,10,11,14,13,22,12,1,23,24,25/rA:58cCCCCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;d2;w3;w4;w5;;;s1s10;s5s11;s10s12;s14;;s6;s7;s8;s9s18;s19;s17s21;d1s13;s16s22;s1s11;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:1.3131,.9519,0;5.4791,-2.4453,0;.5182,-4.9731,0;.6219,-5.9677,0;.1036,-.9946,0;5.5828,-3.4399,0;-.3949,-4.5655,0;1.5351,-6.3752,0;-.7059,-1.5817,0;3.2639,1.2242,0;-.3065,.9519,0;2.2646,1.2597,0;;2.7334,.3743,0;4.0336,-.797,0;2.7895,-2.9949,0;4.7732,-4.027,0;-.4986,-3.5709,0;2.3446,-5.7882,0;-.6022,-2.5763,0;3.1541,-5.2011,0;3.9637,-4.614,0;1.0014,0,0;3.3766,-3.8045,0;.5007,1.5426,0;5.0225,-2.2415,0;5.8839,-2.1517,0;.923,-4.6795,0;.2171,-6.2612,0;.5602,-1.1984,0;6.0394,-3.6437,0;-.7997,-4.8591,0;1.5869,-6.8725,0;-1.1625,-1.3779,0;3.368,1.7132,0;3.7275,1.0369,0;-.7634,.7488,0;-.5571,1.3846,0;2.1955,1.7549,0;-.4893,-.1031,0;2.3391,.0668,0;4.3683,-.4256,0;3.699,-1.1685,0;4.4051,-1.1317,0;3.1943,-2.7014,0;2.3848,-3.2885,0;2.496,-2.5902,0;4.4797,-3.6222,0;5.0668,-4.4317,0;-.9959,-3.6227,0;-.0013,-3.5191,0;2.6381,-6.1929,0;2.0511,-5.3834,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;3.4477,-5.6059,0;2.8606,-4.7963,0;4.2572,-5.0188,0;

Duplicates ChEBI187110_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187110_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187110_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187110_s0.sdf

Formula	C₂₂H₃₃NOS
MW	359.57
InChIKey	SSJXRCYFOOLEKV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	5.412
PSA	46.89
MR	117.431
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.72062
PM7_Total_Energy_ev	-3803.39182
PM7_Electronic_Energy_ev	-31995.13813
PM7_Dipole_Debye	3.40645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	427.67
PM7_COSMO_Volue_cubic_ang	511.3
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.5255
PM7_Electronigativity_ev	4.5255
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.46540872156013
OPENEYE_Name	(4~{S})-4-[(1~{Z},5~{E},7~{E},11~{R})-11-methoxytetradeca-1,5,7,13-tetraenyl]-2-[(1~{R},2~{S})-2-methylcyclopropyl]-4,5-dihydrothiazole
SMILES	C1(=NC(CS1)C=CCCC=CC=CCCC(CC=C)OC)C2CC2C
Canonical_SMILES	C=CC[C@@H](CC/C=C/C=C/CC/C=C[C@H]1CSC(=N1)[C@@H]1C[C@@H]1C)OC
InChI	1/C22H33NOS/c1-4-13-20(24-3)15-12-10-8-6-5-7-9-11-14-19-17-25-22(23-19)21-16-18(21)2/h4-6,8,10-11,14,18-21H,1,7,9,12-13,15-17H2,2-3H3
InChI_3D	1S/C22H33NOS/c1-4-13-20(24-3)15-12-10-8-6-5-7-9-11-14-19-17-25-22(23-19)21-16-18(21)2/h4-6,8,10-11,14,18-21H,1,7,9,12-13,15-17H2,2-3H3/b6-5+,10-8+,14-11-/t18-,19-,20-,21+/m0/s1
AuxInfo	1/0/N:2,15,16,6,7,3,18,4,20,8,9,19,17,5,21,10,11,14,13,22,12,1,23,24,25/rA:58cCCCCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;d2;w3;w4;w5;;;s1s10;s5s11;s10s12;s14;;s6;s7;s8;s9s18;s19;s17s21;d1s13;s16s22;s1s11;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:1.3131,.9519,0;5.4791,-2.4453,0;.5182,-4.9731,0;.6219,-5.9677,0;.1036,-.9946,0;5.5828,-3.4399,0;-.3949,-4.5655,0;1.5351,-6.3752,0;-.7059,-1.5817,0;3.2639,1.2242,0;-.3065,.9519,0;2.2646,1.2597,0;;2.7334,.3743,0;4.0336,-.797,0;2.7895,-2.9949,0;4.7732,-4.027,0;-.4986,-3.5709,0;2.3446,-5.7882,0;-.6022,-2.5763,0;3.1541,-5.2011,0;3.9637,-4.614,0;1.0014,0,0;3.3766,-3.8045,0;.5007,1.5426,0;5.0225,-2.2415,0;5.8839,-2.1517,0;.923,-4.6795,0;.2171,-6.2612,0;.5602,-1.1984,0;6.0394,-3.6437,0;-.7997,-4.8591,0;1.5869,-6.8725,0;-1.1625,-1.3779,0;3.368,1.7132,0;3.7275,1.0369,0;-.7634,.7488,0;-.5571,1.3846,0;2.1955,1.7549,0;-.4893,-.1031,0;2.3391,.0668,0;4.3683,-.4256,0;3.699,-1.1685,0;4.4051,-1.1317,0;3.1943,-2.7014,0;2.3848,-3.2885,0;2.496,-2.5902,0;4.4797,-3.6222,0;5.0668,-4.4317,0;-.9959,-3.6227,0;-.0013,-3.5191,0;2.6381,-6.1929,0;2.0511,-5.3834,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;3.4477,-5.6059,0;2.8606,-4.7963,0;4.2572,-5.0188,0;
Duplicates	ChEBI187110_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187110_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187110_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187110_s0.sdf