CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31546 (9541)

Formula C₁₉H₃₀OS

MW 306.51

InChIKey OBMLHUPNRURLOK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 4.4839

PSA 45.53

MR 91.1098

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.37404

PM7_Total_Energy_ev -3211.13122

PM7_Electronic_Energy_ev -28624.2966

PM7_Dipole_Debye 1.92233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 311.18

PM7_COSMO_Volue_cubic_ang 396.23

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -4.4855

PM7_Electronigativity_ev 4.4855

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 2.416782012012012

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

SMILES C1CC2C3CCC(C3(CCC2C4(C1CC5C(C4)S5)C)C)O

Canonical_SMILES 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/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3

InChI_3D 1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16+,17-,18-,19-/m0/s1

AuxInfo 1/0/N:18,19,1,2,3,5,4,6,7,8,9,10,11,12,14,15,13,16,17,20,21/rA:51cCCCCCCCCCCCCCCCCCCCOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s1s7;s2;s3s10;s4s10;s5;s7;s8s14;s6s11s13;s8s9s12;s16;s17;s13;s14s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;/rC:;-.5,-.866,0;-1.4781,-2.806,0;1.5,-2.5981,0;-1.5827,-3.8005,0;1,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,0,0;0,-1.7321,0;-.5,-2.5981,0;1,-1.7321,0;-.6691,-4.2072,0;2.5,.866,0;3,0,0;0,-3.4641,0;1.5,-.866,0;.7118,-5.0628,0;2,0,0;-1.5441,-5.7228,0;3.5,.866,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;-1.9781,-2.806,0;-1.5304,-2.3087,0;1.883,-2.2767,0;1.883,-2.9195,0;-1.7372,-4.276,0;-2.0718,-3.6966,0;1.4698,-3.6351,0;.9132,-3.9565,0;1.0301,1.037,0;1.5868,1.3584,0;2.9698,-1.037,0;2.4132,-1.3584,0;.75,-.433,0;.25,-1.299,0;-.7939,-2.1936,0;.75,-2.1651,0;-.2646,-4.5011,0;2.5,1.366,0;3.433,-.25,0;.255,-5.2662,0;1.1686,-4.8594,0;.9152,-5.5196,0;1.567,.25,0;2.433,-.25,0;2.25,.433,0;-1.2941,-6.1558,0;

Duplicates ChEBI31546;ChEBI94429_s0;ChEBI95344_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31546.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31546.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31546.sdf

Formula	C₁₉H₃₀OS
MW	306.51
InChIKey	OBMLHUPNRURLOK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	4.4839
PSA	45.53
MR	91.1098
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.37404
PM7_Total_Energy_ev	-3211.13122
PM7_Electronic_Energy_ev	-28624.2966
PM7_Dipole_Debye	1.92233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	311.18
PM7_COSMO_Volue_cubic_ang	396.23
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-4.4855
PM7_Electronigativity_ev	4.4855
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	2.416782012012012
OPENEYE_Name	(1~{S},2~{S},4~{R},6~{S},8~{S},11~{R},12~{S},15~{S},16~{S})-2,16-dimethyl-5-thiapentacyclo[9.7.0.0^{2,8}.0^{4,6}.0^{12,16}]octadecan-15-ol
SMILES	C1CC2C3CCC(C3(CCC2C4(C1CC5C(C4)S5)C)C)O
Canonical_SMILES	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/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3
InChI_3D	1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16+,17-,18-,19-/m0/s1
AuxInfo	1/0/N:18,19,1,2,3,5,4,6,7,8,9,10,11,12,14,15,13,16,17,20,21/rA:51cCCCCCCCCCCCCCCCCCCCOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s1s7;s2;s3s10;s4s10;s5;s7;s8s14;s6s11s13;s8s9s12;s16;s17;s13;s14s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;/rC:;-.5,-.866,0;-1.4781,-2.806,0;1.5,-2.5981,0;-1.5827,-3.8005,0;1,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,0,0;0,-1.7321,0;-.5,-2.5981,0;1,-1.7321,0;-.6691,-4.2072,0;2.5,.866,0;3,0,0;0,-3.4641,0;1.5,-.866,0;.7118,-5.0628,0;2,0,0;-1.5441,-5.7228,0;3.5,.866,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;-1.9781,-2.806,0;-1.5304,-2.3087,0;1.883,-2.2767,0;1.883,-2.9195,0;-1.7372,-4.276,0;-2.0718,-3.6966,0;1.4698,-3.6351,0;.9132,-3.9565,0;1.0301,1.037,0;1.5868,1.3584,0;2.9698,-1.037,0;2.4132,-1.3584,0;.75,-.433,0;.25,-1.299,0;-.7939,-2.1936,0;.75,-2.1651,0;-.2646,-4.5011,0;2.5,1.366,0;3.433,-.25,0;.255,-5.2662,0;1.1686,-4.8594,0;.9152,-5.5196,0;1.567,.25,0;2.433,-.25,0;2.25,.433,0;-1.2941,-6.1558,0;
Duplicates	ChEBI31546;ChEBI94429_s0;ChEBI95344_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31546.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31546.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31546.sdf