CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111983 (13101)

Formula C₂₂H₂₆O₂S

MW 354.51

InChIKey RXVCVOBCGBBMCP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.11

logP 6.1652

PSA 65.54

MR 107.248

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.86251

PM7_Total_Energy_ev -3821.26721

PM7_Electronic_Energy_ev -32088.13973

PM7_Dipole_Debye 2.88396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 369.63

PM7_COSMO_Volue_cubic_ang 453.63

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -5.123

PM7_Electronigativity_ev 5.123

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 3.353581523128035

OPENEYE_Name 5-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)vinyl]thiophene-2-carboxylic acid

SMILES c1cc(sc1C(=C)c2cc3c(cc2C)C(CCC3(C)C)(C)C)C(=O)O

Canonical_SMILES Cc1cc2c(cc1C(=C)c1ccc(s1)C(=O)O)C(C)(C)CCC2(C)C

InChI 1/C22H26O2S/c1-13-11-16-17(22(5,6)10-9-21(16,3)4)12-15(13)14(2)18-7-8-19(25-18)20(23)24/h7-8,11-12H,2,9-10H2,1,3-6H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H26O2S/c1-13-11-16-17(22(5,6)10-9-21(16,3)4)12-15(13)14(2)18-7-8-19(25-18)20(23)24/h7-8,11-12H,2,9-10H2,1,3-6H3,(H,23,24)

AuxInfo 1/1/N:18,11,21,22,19,20,1,2,15,14,4,3,8,12,5,7,6,9,10,13,17,16,23,24,25/E:(3,4)(5,6)(23,24)/F:18,11,21,22,19,20,1,2,15,14,4,3,8,12,5,7,6,9,10,13,17,16,24,23,25/E:(3,4)(5,6)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;s4d6;d4s5;d1;d2;;s5s9d11;s10;;s14;s6s14;s7s15;s8;s16;s16;s17;s17;d13;s13;s9s10;s1;s2;s3;s4;s11;s11;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:;1.0015,0,0;-2.4172,2.5486,0;-.925,3.8972,0;-1.466,2.2385,0;-2.6307,3.5273,0;-1.8837,4.2006,0;-.7199,2.9128,0;-.3065,.9518,0;1.3133,.9518,0;-2.0006,.591,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.7942,4.818,0;-3.0472,5.4913,0;-3.582,3.8358,0;-2.088,5.1824,0;.2309,2.6028,0;-5.3307,3.7705,0;-3.7197,2.8453,0;-1.0885,5.2153,0;-1.845,6.9155,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.7881,2.2133,0;-.5541,4.2324,0;-1.8964,.102,0;-2.4761,.7453,0;-4.0598,5.2416,0;-4.2573,4.6296,0;-2.8133,5.9332,0;-3.4416,5.7987,0;.0759,2.1274,0;.3859,3.0781,0;.7062,2.4478,0;-5.3494,4.2701,0;-5.3121,3.2708,0;-5.8304,3.7518,0;-4.2149,2.9142,0;-3.2244,2.7765,0;-3.7885,2.3501,0;-1.0721,4.7156,0;-1.105,5.7151,0;-.5888,5.2318,0;-1.3498,6.846,0;-2.3401,6.9849,0;-1.7755,7.4106,0;2.9498,2.3912,0;

Duplicates CHEMBL111983

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111983.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111983.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111983.sdf

Formula	C₂₂H₂₆O₂S
MW	354.51
InChIKey	RXVCVOBCGBBMCP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.11
logP	6.1652
PSA	65.54
MR	107.248
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.86251
PM7_Total_Energy_ev	-3821.26721
PM7_Electronic_Energy_ev	-32088.13973
PM7_Dipole_Debye	2.88396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	369.63
PM7_COSMO_Volue_cubic_ang	453.63
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-5.123
PM7_Electronigativity_ev	5.123
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	3.353581523128035
OPENEYE_Name	5-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)vinyl]thiophene-2-carboxylic acid
SMILES	c1cc(sc1C(=C)c2cc3c(cc2C)C(CCC3(C)C)(C)C)C(=O)O
Canonical_SMILES	Cc1cc2c(cc1C(=C)c1ccc(s1)C(=O)O)C(C)(C)CCC2(C)C
InChI	1/C22H26O2S/c1-13-11-16-17(22(5,6)10-9-21(16,3)4)12-15(13)14(2)18-7-8-19(25-18)20(23)24/h7-8,11-12H,2,9-10H2,1,3-6H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H26O2S/c1-13-11-16-17(22(5,6)10-9-21(16,3)4)12-15(13)14(2)18-7-8-19(25-18)20(23)24/h7-8,11-12H,2,9-10H2,1,3-6H3,(H,23,24)
AuxInfo	1/1/N:18,11,21,22,19,20,1,2,15,14,4,3,8,12,5,7,6,9,10,13,17,16,23,24,25/E:(3,4)(5,6)(23,24)/F:18,11,21,22,19,20,1,2,15,14,4,3,8,12,5,7,6,9,10,13,17,16,24,23,25/E:(3,4)(5,6)/rA:51nCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d3;s3;s4d6;d4s5;d1;d2;;s5s9d11;s10;;s14;s6s14;s7s15;s8;s16;s16;s17;s17;d13;s13;s9s10;s1;s2;s3;s4;s11;s11;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:;1.0015,0,0;-2.4172,2.5486,0;-.925,3.8972,0;-1.466,2.2385,0;-2.6307,3.5273,0;-1.8837,4.2006,0;-.7199,2.9128,0;-.3065,.9518,0;1.3133,.9518,0;-2.0006,.591,0;-1.2577,1.2604,0;2.2648,1.2595,0;-3.7942,4.818,0;-3.0472,5.4913,0;-3.582,3.8358,0;-2.088,5.1824,0;.2309,2.6028,0;-5.3307,3.7705,0;-3.7197,2.8453,0;-1.0885,5.2153,0;-1.845,6.9155,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.7881,2.2133,0;-.5541,4.2324,0;-1.8964,.102,0;-2.4761,.7453,0;-4.0598,5.2416,0;-4.2573,4.6296,0;-2.8133,5.9332,0;-3.4416,5.7987,0;.0759,2.1274,0;.3859,3.0781,0;.7062,2.4478,0;-5.3494,4.2701,0;-5.3121,3.2708,0;-5.8304,3.7518,0;-4.2149,2.9142,0;-3.2244,2.7765,0;-3.7885,2.3501,0;-1.0721,4.7156,0;-1.105,5.7151,0;-.5888,5.2318,0;-1.3498,6.846,0;-2.3401,6.9849,0;-1.7755,7.4106,0;2.9498,2.3912,0;
Duplicates	CHEMBL111983
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111983.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111983.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111983.sdf