CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185119_s0 (2526883)

Formula C₂₃H₃₀O₄S

MW 402.55

InChIKey OUKYNYVDIHQHMG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 5.8157

PSA 77.9

MR 117.38

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.406

PM7_Total_Energy_ev -4586.77559

PM7_Electronic_Energy_ev -40253.7171

PM7_Dipole_Debye 3.20031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -1.646

PM7_COSMO_Area_square_ang 421.11

PM7_COSMO_Volue_cubic_ang 515.93

PM7_Electron_Affinity_ev 1.646

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 7.032

PM7_Global_Hardness_ev 3.516

PM7_Global_Softness_ev 0.2844141069397042

PM7_Chemical_Potential_ev -5.162

PM7_Electronigativity_ev 5.162

PM7_Back_Donation_Energy_ev -0.879

PM7_Electrophilicity_ev 3.789283845278726

OPENEYE_Name 6-[(1~{R})-1-isopentylsulfanyl-4-methyl-pent-3-enyl]-5,8-dimethoxy-naphthalene-1,4-dione

SMILES c1c(c(c2c(c1OC)C(=O)C=CC2=O)OC)C(CC=C(C)C)SCCC(C)C

Canonical_SMILES COc1c(cc(c2c1C(=O)C=CC2=O)OC)[C@@H](CC=C(C)C)SCCC(C)C

InChI 1/C23H30O4S/c1-14(2)7-10-20(28-12-11-15(3)4)16-13-19(26-5)21-17(24)8-9-18(25)22(21)23(16)27-6/h7-9,13,15,20H,10-12H2,1-6H3

InChI_3D 1S/C23H30O4S/c1-14(2)7-10-20(28-12-11-15(3)4)16-13-19(26-5)21-17(24)8-9-18(25)22(21)23(16)27-6/h7-9,13,15,20H,10-12H2,1-6H3/t20-/m1/s1

AuxInfo 1/0/N:13,14,15,16,17,18,11,7,8,19,20,21,1,12,23,4,9,10,5,22,2,3,6,24,25,26,27,28/E:(1,2)(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1d2;d3s4;;d7;s2s7;s3s8;;d11;s12;s12;;;;;s11;;s20;s4s19;s15s16s20;d9;d10;s5s17;s6s18;s21s22;s1;s7;s8;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-3.253,2.8713,0;-3.2559,3.8713,0;-4.1234,4.3688,0;-2.3913,4.3738,0;-2.6406,-2.0911,0;-4.0055,-2.461,0;.0014,-1.9975,0;.0019,3.0135,0;-2.3855,2.3738,0;-3.0105,-.7261,0;-2.5131,.1414,0;-1.5181,1.8763,0;-3.508,-1.5936,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8676,-1.4978,0;.8679,2.5135,0;-2.0156,1.0088,0;-.4327,-.2506,0;3.9078,-.2479,0;3.9064,1.258,0;-3.6853,2.62,0;-4.3721,3.9351,0;-3.8746,4.8025,0;-4.5571,4.6175,0;-2.6426,4.8061,0;-2.1401,3.9415,0;-1.959,4.625,0;-2.3918,-1.6573,0;-2.8893,-2.5248,0;-2.2068,-2.3398,0;-3.5718,-2.7098,0;-4.2543,-2.8948,0;-4.4393,-2.2123,0;-.2485,-1.5644,0;-.4317,-2.2474,0;.2513,-2.4306,0;-.2481,2.5805,0;.2519,3.4465,0;-.4311,3.2635,0;-2.1368,2.8075,0;-2.6343,1.9401,0;-2.5768,-.9748,0;-3.4443,-.4773,0;-2.9468,.3901,0;-2.0793,-.1074,0;-1.2693,2.31,0;-3.9418,-1.3448,0;

Duplicates CHEMBL5185119_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185119_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185119_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185119_s0.sdf

Formula	C₂₃H₃₀O₄S
MW	402.55
InChIKey	OUKYNYVDIHQHMG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	5.8157
PSA	77.9
MR	117.38
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.406
PM7_Total_Energy_ev	-4586.77559
PM7_Electronic_Energy_ev	-40253.7171
PM7_Dipole_Debye	3.20031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-1.646
PM7_COSMO_Area_square_ang	421.11
PM7_COSMO_Volue_cubic_ang	515.93
PM7_Electron_Affinity_ev	1.646
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	7.032
PM7_Global_Hardness_ev	3.516
PM7_Global_Softness_ev	0.2844141069397042
PM7_Chemical_Potential_ev	-5.162
PM7_Electronigativity_ev	5.162
PM7_Back_Donation_Energy_ev	-0.879
PM7_Electrophilicity_ev	3.789283845278726
OPENEYE_Name	6-[(1~{R})-1-isopentylsulfanyl-4-methyl-pent-3-enyl]-5,8-dimethoxy-naphthalene-1,4-dione
SMILES	c1c(c(c2c(c1OC)C(=O)C=CC2=O)OC)C(CC=C(C)C)SCCC(C)C
Canonical_SMILES	COc1c(cc(c2c1C(=O)C=CC2=O)OC)[C@@H](CC=C(C)C)SCCC(C)C
InChI	1/C23H30O4S/c1-14(2)7-10-20(28-12-11-15(3)4)16-13-19(26-5)21-17(24)8-9-18(25)22(21)23(16)27-6/h7-9,13,15,20H,10-12H2,1-6H3
InChI_3D	1S/C23H30O4S/c1-14(2)7-10-20(28-12-11-15(3)4)16-13-19(26-5)21-17(24)8-9-18(25)22(21)23(16)27-6/h7-9,13,15,20H,10-12H2,1-6H3/t20-/m1/s1
AuxInfo	1/0/N:13,14,15,16,17,18,11,7,8,19,20,21,1,12,23,4,9,10,5,22,2,3,6,24,25,26,27,28/E:(1,2)(3,4)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1d2;d3s4;;d7;s2s7;s3s8;;d11;s12;s12;;;;;s11;;s20;s4s19;s15s16s20;d9;d10;s5s17;s6s18;s21s22;s1;s7;s8;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;-3.253,2.8713,0;-3.2559,3.8713,0;-4.1234,4.3688,0;-2.3913,4.3738,0;-2.6406,-2.0911,0;-4.0055,-2.461,0;.0014,-1.9975,0;.0019,3.0135,0;-2.3855,2.3738,0;-3.0105,-.7261,0;-2.5131,.1414,0;-1.5181,1.8763,0;-3.508,-1.5936,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8676,-1.4978,0;.8679,2.5135,0;-2.0156,1.0088,0;-.4327,-.2506,0;3.9078,-.2479,0;3.9064,1.258,0;-3.6853,2.62,0;-4.3721,3.9351,0;-3.8746,4.8025,0;-4.5571,4.6175,0;-2.6426,4.8061,0;-2.1401,3.9415,0;-1.959,4.625,0;-2.3918,-1.6573,0;-2.8893,-2.5248,0;-2.2068,-2.3398,0;-3.5718,-2.7098,0;-4.2543,-2.8948,0;-4.4393,-2.2123,0;-.2485,-1.5644,0;-.4317,-2.2474,0;.2513,-2.4306,0;-.2481,2.5805,0;.2519,3.4465,0;-.4311,3.2635,0;-2.1368,2.8075,0;-2.6343,1.9401,0;-2.5768,-.9748,0;-3.4443,-.4773,0;-2.9468,.3901,0;-2.0793,-.1074,0;-1.2693,2.31,0;-3.9418,-1.3448,0;
Duplicates	CHEMBL5185119_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185119_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185119_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185119_s0.sdf