CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00421 (422)

Formula C₂₄H₃₂O₄S

MW 416.57

InChIKey LXMSZDCAJNLERA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.8523

PSA 85.74

MR 115.232

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.42362

PM7_Total_Energy_ev -4739.14867

PM7_Electronic_Energy_ev -44987.35367

PM7_Dipole_Debye 1.1172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 390.86

PM7_COSMO_Volue_cubic_ang 508.27

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 8.706

PM7_Global_Hardness_ev 4.353

PM7_Global_Softness_ev 0.22972662531587412

PM7_Chemical_Potential_ev -5.169

PM7_Electronigativity_ev 5.169

PM7_Back_Donation_Energy_ev -1.08825

PM7_Electrophilicity_ev 3.0689824259131635

OPENEYE_Name ~{S}-[(7~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13-dimethyl-3,5'-dioxo-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthrene-17,2'-tetrahydrofuran]-7-yl] ethanethioate

SMILES C1=C2CC(C3C(C2(CCC1=O)C)CCC4(C3CCC45CCC(=O)O5)C)SC(=O)C

Canonical_SMILES CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]3([C@]1(CC2)C)CCC(=O)O3)C

InChI 1/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3

InChI_3D 1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1

AuxInfo 1/0/N:22,23,24,7,11,12,8,9,13,14,10,1,6,5,2,3,15,16,18,4,17,19,20,21,27,25,26,28,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s7;s8;;;s11;s12;s11;s12;s15s16;s6s17;s2s9s15;s13s16;s10s14s20;s5;s19;s20;d3;d4;d5;s4s21;s5s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.867,-.5064,0;1.7495,-.0047,0;;6.3314,4.0897,0;5.1154,-.5956,0;2.6153,-.505,0;.0051,1.0097,0;5.3875,4.4478,0;.8773,1.5129,0;4.7556,3.6606,0;2.6131,2.5064,0;5.3074,1.1885,0;3.4855,3.0055,0;5.8974,2.0004,0;2.6161,1.5062,0;4.3531,1.4987,0;3.4836,1.0031,0;3.4871,-.0053,0;1.7497,1.0009,0;4.3531,2.5023,0;5.3086,2.8163,0;4.7746,-1.5358,0;.8819,.5041,0;3.4866,2.0032,0;-.8685,-.4956,0;7.1679,4.6376,0;6.1,-.4207,0;6.2825,3.0815,0;4.4717,.1696,0;.8641,-1.0064,0;2.9358,-.8887,0;2.2934,-.8876,0;-.4876,.9246,0;-.165,1.4799,0;4.967,4.7184,0;5.6127,4.8942,0;.5569,1.8968,0;1.2006,1.8944,0;4.3683,3.3444,0;4.4006,4.0127,0;2.1208,2.4192,0;2.4429,2.9765,0;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3896,0;3.8079,3.3877,0;6.2697,2.3342,0;6.2686,1.6654,0;2.6167,1.0062,0;4.7576,1.7926,0;3.9164,.7527,0;3.6577,-.4753,0;5.2447,-1.7062,0;4.3046,-1.3653,0;4.6042,-2.0058,0;1.1303,.0701,0;.6334,.938,0;.4479,.2557,0;3.7362,1.5699,0;3.237,2.4364,0;3.0533,1.7536,0;

Duplicates DB00421

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00421.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00421.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00421.sdf

Formula	C₂₄H₃₂O₄S
MW	416.57
InChIKey	LXMSZDCAJNLERA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.8523
PSA	85.74
MR	115.232
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.42362
PM7_Total_Energy_ev	-4739.14867
PM7_Electronic_Energy_ev	-44987.35367
PM7_Dipole_Debye	1.1172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	390.86
PM7_COSMO_Volue_cubic_ang	508.27
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	8.706
PM7_Global_Hardness_ev	4.353
PM7_Global_Softness_ev	0.22972662531587412
PM7_Chemical_Potential_ev	-5.169
PM7_Electronigativity_ev	5.169
PM7_Back_Donation_Energy_ev	-1.08825
PM7_Electrophilicity_ev	3.0689824259131635
OPENEYE_Name	~{S}-[(7~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13-dimethyl-3,5'-dioxo-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthrene-17,2'-tetrahydrofuran]-7-yl] ethanethioate
SMILES	C1=C2CC(C3C(C2(CCC1=O)C)CCC4(C3CCC45CCC(=O)O5)C)SC(=O)C
Canonical_SMILES	CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]3([C@]1(CC2)C)CCC(=O)O3)C
InChI	1/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3
InChI_3D	1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
AuxInfo	1/0/N:22,23,24,7,11,12,8,9,13,14,10,1,6,5,2,3,15,16,18,4,17,19,20,21,27,25,26,28,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s4;s7;s8;;;s11;s12;s11;s12;s15s16;s6s17;s2s9s15;s13s16;s10s14s20;s5;s19;s20;d3;d4;d5;s4s21;s5s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.867,-.5064,0;1.7495,-.0047,0;;6.3314,4.0897,0;5.1154,-.5956,0;2.6153,-.505,0;.0051,1.0097,0;5.3875,4.4478,0;.8773,1.5129,0;4.7556,3.6606,0;2.6131,2.5064,0;5.3074,1.1885,0;3.4855,3.0055,0;5.8974,2.0004,0;2.6161,1.5062,0;4.3531,1.4987,0;3.4836,1.0031,0;3.4871,-.0053,0;1.7497,1.0009,0;4.3531,2.5023,0;5.3086,2.8163,0;4.7746,-1.5358,0;.8819,.5041,0;3.4866,2.0032,0;-.8685,-.4956,0;7.1679,4.6376,0;6.1,-.4207,0;6.2825,3.0815,0;4.4717,.1696,0;.8641,-1.0064,0;2.9358,-.8887,0;2.2934,-.8876,0;-.4876,.9246,0;-.165,1.4799,0;4.967,4.7184,0;5.6127,4.8942,0;.5569,1.8968,0;1.2006,1.8944,0;4.3683,3.3444,0;4.4006,4.0127,0;2.1208,2.4192,0;2.4429,2.9765,0;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3896,0;3.8079,3.3877,0;6.2697,2.3342,0;6.2686,1.6654,0;2.6167,1.0062,0;4.7576,1.7926,0;3.9164,.7527,0;3.6577,-.4753,0;5.2447,-1.7062,0;4.3046,-1.3653,0;4.6042,-2.0058,0;1.1303,.0701,0;.6334,.938,0;.4479,.2557,0;3.7362,1.5699,0;3.237,2.4364,0;3.0533,1.7536,0;
Duplicates	DB00421
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00421.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00421.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00421.sdf