CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31818 (9809)

Formula C₂₅H₄₀O₂S

MW 404.65

InChIKey IVDYZAAPOLNZKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 9

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 7.22

logP 6.4249

PSA 43.76

MR 118.884

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.259

PM7_Total_Energy_ev -4378.45128

PM7_Electronic_Energy_ev -44271.37784

PM7_Dipole_Debye 2.13503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 404.18

PM7_COSMO_Volue_cubic_ang 529.64

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 2.385632702702703

OPENEYE_Name (1~{S},2~{S},4~{R},6~{S},8~{S},11~{R},12~{S},15~{S},16~{S})-15-(1-methoxycyclopentoxy)-2,16-dimethyl-5-thiapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecane

SMILES C1CCC(C1)(OC2CCC3C2(CCC4C3CCC5C4(CC6C(C5)S6)C)C)OC

Canonical_SMILES COC1(CCCC1)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H]1S[C@H]1C2

InChI 1/C25H40O2S/c1-23-13-10-19-17(7-6-16-14-20-21(28-20)15-24(16,19)2)18(23)8-9-22(23)27-25(26-3)11-4-5-12-25/h16-22H,4-15H2,1-3H3

InChI_3D 1S/C25H40O2S/c1-23-13-10-19-17(7-6-16-14-20-21(28-20)15-24(16,19)2)18(23)8-9-22(23)27-25(26-3)11-4-5-12-25/h16-22H,4-15H2,1-3H3/t16-,17-,18-,19-,20-,21+,22-,23-,24-/m0/s1

AuxInfo 1/0/N:23,24,25,1,2,3,4,5,7,6,9,10,8,11,12,13,14,15,16,18,19,17,20,21,22,27,26,28/E:(4,5)(11,12)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5;s6;s1;s2;;;s3s11;s4;s5s14;s6s14;s7;s11;s12s18;s8s15s17;s12s13s16;s9s10;s20;s21;;s17s22;s22s25;s18s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;.3117,.9519,0;-6.837,-3.1736,0;-5.9232,-2.7674,0;-3.991,-1.7741,0;-6.5216,-.1902,0;-3.3214,-1.0314,0;-5.6078,.2159,0;-1.0014,0,0;-.5007,1.5426,0;-8.5595,-2.9915,0;-8.3492,-1.0025,0;-7.6457,-2.5853,0;-5.8181,-1.773,0;-4.9043,-1.3668,0;-6.6267,-1.1847,0;-3.8209,-.165,0;-9.3681,-2.4032,0;-9.263,-1.4087,0;-4.7991,-.3723,0;-7.5405,-1.5908,0;-1.3079,.9519,0;-4.4342,1.3392,0;-8.4543,-1.997,0;-2.6862,3.3315,0;-2.2217,.5457,0;-2.185,2.4662,0;-10.1768,-1.8149,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-6.5577,-3.5883,0;-7.1969,-3.5207,0;-5.4244,-2.7329,0;-5.8026,-3.2526,0;-3.5867,-2.0683,0;-4.2413,-2.207,0;-7.0204,-.2248,0;-6.6422,.295,0;-2.9167,-.7377,0;-2.9871,-1.4032,0;-5.8871,.6306,0;-5.2479,.5631,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-8.2801,-3.4061,0;-8.9194,-3.3386,0;-8.6285,-.5878,0;-7.9893,-.6554,0;-7.1888,-2.3822,0;-6.275,-1.976,0;-4.9046,-1.8668,0;-6.1698,-.9816,0;-3.9751,.3106,0;-9.6623,-2.8075,0;-9.4661,-.9518,0;-4.9232,1.4434,0;-4.3299,1.8282,0;-3.9452,1.2349,0;-8.6574,-1.5401,0;-8.2513,-2.4539,0;-8.9112,-2.2001,0;-3.1189,3.0809,0;-2.9368,3.7642,0;-2.2536,3.5821,0;

Duplicates ChEBI31818

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31818.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31818.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31818.sdf

Formula	C₂₅H₄₀O₂S
MW	404.65
InChIKey	IVDYZAAPOLNZKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	9
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	7.22
logP	6.4249
PSA	43.76
MR	118.884
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.259
PM7_Total_Energy_ev	-4378.45128
PM7_Electronic_Energy_ev	-44271.37784
PM7_Dipole_Debye	2.13503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	404.18
PM7_COSMO_Volue_cubic_ang	529.64
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	2.385632702702703
OPENEYE_Name	(1~{S},2~{S},4~{R},6~{S},8~{S},11~{R},12~{S},15~{S},16~{S})-15-(1-methoxycyclopentoxy)-2,16-dimethyl-5-thiapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecane
SMILES	C1CCC(C1)(OC2CCC3C2(CCC4C3CCC5C4(CC6C(C5)S6)C)C)OC
Canonical_SMILES	COC1(CCCC1)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H]1S[C@H]1C2
InChI	1/C25H40O2S/c1-23-13-10-19-17(7-6-16-14-20-21(28-20)15-24(16,19)2)18(23)8-9-22(23)27-25(26-3)11-4-5-12-25/h16-22H,4-15H2,1-3H3
InChI_3D	1S/C25H40O2S/c1-23-13-10-19-17(7-6-16-14-20-21(28-20)15-24(16,19)2)18(23)8-9-22(23)27-25(26-3)11-4-5-12-25/h16-22H,4-15H2,1-3H3/t16-,17-,18-,19-,20-,21+,22-,23-,24-/m0/s1
AuxInfo	1/0/N:23,24,25,1,2,3,4,5,7,6,9,10,8,11,12,13,14,15,16,18,19,17,20,21,22,27,26,28/E:(4,5)(11,12)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5;s6;s1;s2;;;s3s11;s4;s5s14;s6s14;s7;s11;s12s18;s8s15s17;s12s13s16;s9s10;s20;s21;;s17s22;s22s25;s18s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;.3117,.9519,0;-6.837,-3.1736,0;-5.9232,-2.7674,0;-3.991,-1.7741,0;-6.5216,-.1902,0;-3.3214,-1.0314,0;-5.6078,.2159,0;-1.0014,0,0;-.5007,1.5426,0;-8.5595,-2.9915,0;-8.3492,-1.0025,0;-7.6457,-2.5853,0;-5.8181,-1.773,0;-4.9043,-1.3668,0;-6.6267,-1.1847,0;-3.8209,-.165,0;-9.3681,-2.4032,0;-9.263,-1.4087,0;-4.7991,-.3723,0;-7.5405,-1.5908,0;-1.3079,.9519,0;-4.4342,1.3392,0;-8.4543,-1.997,0;-2.6862,3.3315,0;-2.2217,.5457,0;-2.185,2.4662,0;-10.1768,-1.8149,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-6.5577,-3.5883,0;-7.1969,-3.5207,0;-5.4244,-2.7329,0;-5.8026,-3.2526,0;-3.5867,-2.0683,0;-4.2413,-2.207,0;-7.0204,-.2248,0;-6.6422,.295,0;-2.9167,-.7377,0;-2.9871,-1.4032,0;-5.8871,.6306,0;-5.2479,.5631,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-8.2801,-3.4061,0;-8.9194,-3.3386,0;-8.6285,-.5878,0;-7.9893,-.6554,0;-7.1888,-2.3822,0;-6.275,-1.976,0;-4.9046,-1.8668,0;-6.1698,-.9816,0;-3.9751,.3106,0;-9.6623,-2.8075,0;-9.4661,-.9518,0;-4.9232,1.4434,0;-4.3299,1.8282,0;-3.9452,1.2349,0;-8.6574,-1.5401,0;-8.2513,-2.4539,0;-8.9112,-2.2001,0;-3.1189,3.0809,0;-2.9368,3.7642,0;-2.2536,3.5821,0;
Duplicates	ChEBI31818
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31818.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31818.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31818.sdf