CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196471_s0 (2539259)

Formula C₂₅H₃₂OS

MW 380.59

InChIKey MPHXWAXDMPKMEY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.85

logP 7.3513

PSA 37.47

MR 116.88

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.64022

PM7_Total_Energy_ev -3975.25743

PM7_Electronic_Energy_ev -38267.08523

PM7_Dipole_Debye 2.44488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.324

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 381.05

PM7_COSMO_Volue_cubic_ang 480.73

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 8.324

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 2.3471331997996994

OPENEYE_Name (4~{a}~{R},6~{a}~{R},12~{a}~{S},12~{b}~{S})-4,4,6~{a},12~{b}-tetramethyl-10-(3-thienyl)-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthene

SMILES c1cc2c(cc1c3ccsc3)CC4C5(CCCC(C5CCC4(O2)C)(C)C)C

Canonical_SMILES C[C@]12CC[C@H]3[C@]([C@@H]2Cc2c(O1)ccc(c2)c1ccsc1)(C)CCCC3(C)C

InChI 1/C25H32OS/c1-23(2)10-5-11-24(3)21(23)8-12-25(4)22(24)15-19-14-17(6-7-20(19)26-25)18-9-13-27-16-18/h6-7,9,13-14,16,21-22H,5,8,10-12,15H2,1-4H3

InChI_3D 1S/C25H32OS/c1-23(2)10-5-11-24(3)21(23)8-12-25(4)22(24)15-19-14-17(6-7-20(19)26-25)18-9-13-27-16-18/h6-7,9,13-14,16,21-22H,5,8,10-12,15H2,1-4H3/t21-,22+,24+,25-/m1/s1

AuxInfo 1/0/N:23,24,22,25,12,1,2,13,3,15,14,16,5,4,11,6,7,8,9,10,18,17,20,19,21,26,27/E:(1,2)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3d6s7;s4;s2d9;s9;;;s12;s12;s13;s11;s13;s14s17s18;s15s18;s16s17;s19;s20;s20;s21;s10s21;s5s6;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:-6.1156,-2.5002,0;-5.2449,-2.9996,0;-7.8963,-1.4051,0;-5.2449,-.9818,0;-8.5665,-.6631,0;-7.0895,.0019,0;-6.1156,-1.4914,0;-6.9831,-.994,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-3.5031,-.9878,0;-.874,.5136,0;-.8964,-2.5132,0;-1.7588,.0143,0;;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-.893,-.5015,0;1.7156,-.7258,0;.3233,-1.9558,0;-3.4992,-2.0011,0;-3.5117,-3.0056,0;-8.073,.2071,0;-6.5483,-2.7508,0;-5.2444,-3.4996,0;-7.9989,-1.8945,0;-5.2449,-.4818,0;-9.0636,-.7176,0;-6.7189,.3375,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.1919,.8995,0;-.5494,.8939,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.2516,-.07,0;-1.9263,.4854,0;.175,.4684,0;.4916,-.0915,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-1.3228,-1.757,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.7978,-1.219,0;1.6335,-.2326,0;2.2088,-.6437,0;-.148,-2.1228,0;.7946,-1.7889,0;.4902,-2.4271,0;-3.2472,-1.5692,0;-3.7512,-2.4329,0;-3.931,-1.7491,0;

Duplicates CHEMBL5196471_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196471_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196471_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196471_s0.sdf

Formula	C₂₅H₃₂OS
MW	380.59
InChIKey	MPHXWAXDMPKMEY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.85
logP	7.3513
PSA	37.47
MR	116.88
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.64022
PM7_Total_Energy_ev	-3975.25743
PM7_Electronic_Energy_ev	-38267.08523
PM7_Dipole_Debye	2.44488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.324
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	381.05
PM7_COSMO_Volue_cubic_ang	480.73
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	8.324
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	2.3471331997996994
OPENEYE_Name	(4~{a}~{R},6~{a}~{R},12~{a}~{S},12~{b}~{S})-4,4,6~{a},12~{b}-tetramethyl-10-(3-thienyl)-1,2,3,4~{a},5,6,12,12~{a}-octahydrobenzo[a]xanthene
SMILES	c1cc2c(cc1c3ccsc3)CC4C5(CCCC(C5CCC4(O2)C)(C)C)C
Canonical_SMILES	C[C@]12CC[C@H]3[C@]([C@@H]2Cc2c(O1)ccc(c2)c1ccsc1)(C)CCCC3(C)C
InChI	1/C25H32OS/c1-23(2)10-5-11-24(3)21(23)8-12-25(4)22(24)15-19-14-17(6-7-20(19)26-25)18-9-13-27-16-18/h6-7,9,13-14,16,21-22H,5,8,10-12,15H2,1-4H3
InChI_3D	1S/C25H32OS/c1-23(2)10-5-11-24(3)21(23)8-12-25(4)22(24)15-19-14-17(6-7-20(19)26-25)18-9-13-27-16-18/h6-7,9,13-14,16,21-22H,5,8,10-12,15H2,1-4H3/t21-,22+,24+,25-/m1/s1
AuxInfo	1/0/N:23,24,22,25,12,1,2,13,3,15,14,16,5,4,11,6,7,8,9,10,18,17,20,19,21,26,27/E:(1,2)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3d6s7;s4;s2d9;s9;;;s12;s12;s13;s11;s13;s14s17s18;s15s18;s16s17;s19;s20;s20;s21;s10s21;s5s6;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:-6.1156,-2.5002,0;-5.2449,-2.9996,0;-7.8963,-1.4051,0;-5.2449,-.9818,0;-8.5665,-.6631,0;-7.0895,.0019,0;-6.1156,-1.4914,0;-6.9831,-.994,0;-4.3742,-1.4914,0;-4.3785,-2.5002,0;-3.5031,-.9878,0;-.874,.5136,0;-.8964,-2.5132,0;-1.7588,.0143,0;;-1.771,-3.0096,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-1.7617,-.9968,0;-.0106,-1.0132,0;-2.6355,-2.5051,0;-.893,-.5015,0;1.7156,-.7258,0;.3233,-1.9558,0;-3.4992,-2.0011,0;-3.5117,-3.0056,0;-8.073,.2071,0;-6.5483,-2.7508,0;-5.2444,-3.4996,0;-7.9989,-1.8945,0;-5.2449,-.4818,0;-9.0636,-.7176,0;-6.7189,.3375,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-1.1919,.8995,0;-.5494,.8939,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-2.2516,-.07,0;-1.9263,.4854,0;.175,.4684,0;.4916,-.0915,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-1.3228,-1.757,0;-.6453,-.9358,0;-1.1407,-.0671,0;-.4587,-.2538,0;1.7978,-1.219,0;1.6335,-.2326,0;2.2088,-.6437,0;-.148,-2.1228,0;.7946,-1.7889,0;.4902,-2.4271,0;-3.2472,-1.5692,0;-3.7512,-2.4329,0;-3.931,-1.7491,0;
Duplicates	CHEMBL5196471_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196471_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196471_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196471_s0.sdf