CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3961 (1605)

Formula C₂₃H₃₅NOS

MW 373.6

InChIKey LUEYTMPPCOCKBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 7

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 5.16

logP 5.8021

PSA 46.89

MR 122.238

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.20123

PM7_Total_Energy_ev -3953.48949

PM7_Electronic_Energy_ev -36289.64635

PM7_Dipole_Debye 2.25008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 412

PM7_COSMO_Volue_cubic_ang 534.22

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 7.905

PM7_Global_Hardness_ev 3.9525

PM7_Global_Softness_ev 0.2530044275774826

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -0.988125

PM7_Electrophilicity_ev 2.552001549652119

OPENEYE_Name (4~{R})-4-[(1~{Z},5~{E},7~{E},11~{R})-11-methoxy-8-methyl-tetradeca-1,5,7,13-tetraenyl]-2-[(1~{R},2~{S})-2-methylcyclopropyl]-4,5-dihydrothiazole

SMILES C1(=NC(CS1)C=CCCC=CC=C(C)CCC(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)/C)OC

InChI 1/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3

InChI_3D 1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20+,21-,22+/m0/s1

AuxInfo 1/0/N:2,15,16,17,6,19,7,20,3,8,18,4,5,21,22,10,11,9,14,13,23,12,1,24,25,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;d2;w3;w5;w4;;;s1s10;s5s11;s10s12;s9;s14;;s6;s7;s8s19;s9;s21;s18s22;d1s13;s17s23;s1s11;s2;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:1.3131,.9519,0;-6.5799,-3.7019,0;-1.2045,-5.1526,0;-1.1008,-6.1472,0;.1036,-.9946,0;-6.4763,-4.6966,0;-.3949,-4.5655,0;-.7059,-1.5817,0;-1.9104,-6.7343,0;3.2639,1.2242,0;-.3065,.9519,0;2.2646,1.2597,0;;2.7334,.3743,0;-1.8067,-7.7289,0;4.0336,-.797,0;-3.8348,-3.6853,0;-5.5631,-5.1041,0;-.4986,-3.5709,0;-.6022,-2.5763,0;-2.8236,-6.3267,0;-3.7367,-5.9192,0;-4.6499,-5.5116,0;1.0014,0,0;-4.2424,-4.5985,0;.5007,1.5426,0;-6.1752,-3.4084,0;-7.0365,-3.4982,0;-1.6611,-4.9488,0;-.6442,-6.351,0;.5602,-1.1984,0;-6.8811,-4.9901,0;.0616,-4.7693,0;-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;-1.3094,-7.6771,0;-2.304,-7.7807,0;-1.7549,-8.2262,0;4.3683,-.4256,0;3.699,-1.1685,0;4.4051,-1.1317,0;-4.2914,-3.4815,0;-3.3782,-3.889,0;-3.6311,-3.2287,0;-5.3593,-4.6475,0;-5.7669,-5.5607,0;-.9959,-3.6227,0;-.0013,-3.5191,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-3.0273,-6.7833,0;-2.6198,-5.8701,0;-3.9405,-6.3758,0;-3.533,-5.4626,0;-4.8537,-5.9682,0;

Duplicates ChEBI3961

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3961.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3961.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3961.sdf

Formula	C₂₃H₃₅NOS
MW	373.6
InChIKey	LUEYTMPPCOCKBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	7
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	5.16
logP	5.8021
PSA	46.89
MR	122.238
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.20123
PM7_Total_Energy_ev	-3953.48949
PM7_Electronic_Energy_ev	-36289.64635
PM7_Dipole_Debye	2.25008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	412
PM7_COSMO_Volue_cubic_ang	534.22
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	7.905
PM7_Global_Hardness_ev	3.9525
PM7_Global_Softness_ev	0.2530044275774826
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-0.988125
PM7_Electrophilicity_ev	2.552001549652119
OPENEYE_Name	(4~{R})-4-[(1~{Z},5~{E},7~{E},11~{R})-11-methoxy-8-methyl-tetradeca-1,5,7,13-tetraenyl]-2-[(1~{R},2~{S})-2-methylcyclopropyl]-4,5-dihydrothiazole
SMILES	C1(=NC(CS1)C=CCCC=CC=C(C)CCC(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)/C)OC
InChI	1/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3
InChI_3D	1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20+,21-,22+/m0/s1
AuxInfo	1/0/N:2,15,16,17,6,19,7,20,3,8,18,4,5,21,22,10,11,9,14,13,23,12,1,24,25,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;d2;w3;w5;w4;;;s1s10;s5s11;s10s12;s9;s14;;s6;s7;s8s19;s9;s21;s18s22;d1s13;s17s23;s1s11;s2;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:1.3131,.9519,0;-6.5799,-3.7019,0;-1.2045,-5.1526,0;-1.1008,-6.1472,0;.1036,-.9946,0;-6.4763,-4.6966,0;-.3949,-4.5655,0;-.7059,-1.5817,0;-1.9104,-6.7343,0;3.2639,1.2242,0;-.3065,.9519,0;2.2646,1.2597,0;;2.7334,.3743,0;-1.8067,-7.7289,0;4.0336,-.797,0;-3.8348,-3.6853,0;-5.5631,-5.1041,0;-.4986,-3.5709,0;-.6022,-2.5763,0;-2.8236,-6.3267,0;-3.7367,-5.9192,0;-4.6499,-5.5116,0;1.0014,0,0;-4.2424,-4.5985,0;.5007,1.5426,0;-6.1752,-3.4084,0;-7.0365,-3.4982,0;-1.6611,-4.9488,0;-.6442,-6.351,0;.5602,-1.1984,0;-6.8811,-4.9901,0;.0616,-4.7693,0;-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;-1.3094,-7.6771,0;-2.304,-7.7807,0;-1.7549,-8.2262,0;4.3683,-.4256,0;3.699,-1.1685,0;4.4051,-1.1317,0;-4.2914,-3.4815,0;-3.3782,-3.889,0;-3.6311,-3.2287,0;-5.3593,-4.6475,0;-5.7669,-5.5607,0;-.9959,-3.6227,0;-.0013,-3.5191,0;-.1049,-2.5245,0;-1.0995,-2.6281,0;-3.0273,-6.7833,0;-2.6198,-5.8701,0;-3.9405,-6.3758,0;-3.533,-5.4626,0;-4.8537,-5.9682,0;
Duplicates	ChEBI3961
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3961.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3961.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3961.sdf