CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191582_s0 (2533922)

Formula C₂₆H₃₈O₄S

MW 446.64

InChIKey CAXJLEDMKFRDPL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 8

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 1

XLogP3 0

XLogP 7.59

logP 7.21

PSA 77.9

MR 132.275

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.09508

PM7_Total_Energy_ev -5064.23199

PM7_Electronic_Energy_ev -46373.01416

PM7_Dipole_Debye 3.30157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -1.701

PM7_COSMO_Area_square_ang 503.12

PM7_COSMO_Volue_cubic_ang 581.13

PM7_Electron_Affinity_ev 1.701

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 7.008

PM7_Global_Hardness_ev 3.504

PM7_Global_Softness_ev 0.2853881278538813

PM7_Chemical_Potential_ev -5.205

PM7_Electronigativity_ev 5.205

PM7_Back_Donation_Energy_ev -0.876

PM7_Electrophilicity_ev 3.865871147260274

OPENEYE_Name 6-[(1~{R})-1-isopentylsulfanylnonyl]-5,8-dimethoxy-naphthalene-1,4-dione

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

Canonical_SMILES CCCCCCCC[C@H](c1cc(OC)c2c(c1OC)C(=O)C=CC2=O)SCCC(C)C

InChI 1/C26H38O4S/c1-6-7-8-9-10-11-12-23(31-16-15-18(2)3)19-17-22(29-4)24-20(27)13-14-21(28)25(24)26(19)30-5/h13-14,17-18,23H,6-12,15-16H2,1-5H3

InChI_3D 1S/C26H38O4S/c1-6-7-8-9-10-11-12-23(31-16-15-18(2)3)19-17-22(29-4)24-20(27)13-14-21(28)25(24)26(19)30-5/h13-14,17-18,23H,6-12,15-16H2,1-5H3/t23-/m1/s1

AuxInfo 1/0/N:11,12,13,14,15,16,17,18,19,20,21,22,7,8,23,24,1,26,4,9,10,5,25,2,3,6,27,28,29,30,31/E:(2,3)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1d2;d3s4;;d7;s2s7;s3s8;;;;;;s11;s16;s17;s18;s19;s20;s21;;s23;s4s22;s12s13s23;d9;d10;s5s14;s6s15;s24s25;s1;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/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;-8.4578,5.8563,0;-2.6406,-2.0911,0;-4.0055,-2.461,0;.0014,-1.9975,0;.0019,3.0135,0;-7.5903,5.3588,0;-6.7229,4.8613,0;-5.8554,4.3638,0;-4.9879,3.8663,0;-4.1205,3.3688,0;-3.253,2.8713,0;-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;-8.2091,6.29,0;-8.7066,5.4225,0;-8.8916,6.105,0;-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;-7.8391,4.925,0;-7.3416,5.7925,0;-6.9716,4.4275,0;-6.4741,5.295,0;-5.6067,4.7975,0;-6.1042,3.93,0;-4.7392,4.3,0;-5.2367,3.4325,0;-3.8717,3.8025,0;-4.3692,2.9351,0;-3.0043,3.305,0;-3.5018,2.4376,0;-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 CHEMBL5191582_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191582_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191582_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191582_s0.sdf

Formula	C₂₆H₃₈O₄S
MW	446.64
InChIKey	CAXJLEDMKFRDPL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	8
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	1
XLogP3	0
XLogP	7.59
logP	7.21
PSA	77.9
MR	132.275
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.09508
PM7_Total_Energy_ev	-5064.23199
PM7_Electronic_Energy_ev	-46373.01416
PM7_Dipole_Debye	3.30157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-1.701
PM7_COSMO_Area_square_ang	503.12
PM7_COSMO_Volue_cubic_ang	581.13
PM7_Electron_Affinity_ev	1.701
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	7.008
PM7_Global_Hardness_ev	3.504
PM7_Global_Softness_ev	0.2853881278538813
PM7_Chemical_Potential_ev	-5.205
PM7_Electronigativity_ev	5.205
PM7_Back_Donation_Energy_ev	-0.876
PM7_Electrophilicity_ev	3.865871147260274
OPENEYE_Name	6-[(1~{R})-1-isopentylsulfanylnonyl]-5,8-dimethoxy-naphthalene-1,4-dione
SMILES	c1c(c(c2c(c1OC)C(=O)C=CC2=O)OC)C(CCCCCCCC)SCCC(C)C
Canonical_SMILES	CCCCCCCC[C@H](c1cc(OC)c2c(c1OC)C(=O)C=CC2=O)SCCC(C)C
InChI	1/C26H38O4S/c1-6-7-8-9-10-11-12-23(31-16-15-18(2)3)19-17-22(29-4)24-20(27)13-14-21(28)25(24)26(19)30-5/h13-14,17-18,23H,6-12,15-16H2,1-5H3
InChI_3D	1S/C26H38O4S/c1-6-7-8-9-10-11-12-23(31-16-15-18(2)3)19-17-22(29-4)24-20(27)13-14-21(28)25(24)26(19)30-5/h13-14,17-18,23H,6-12,15-16H2,1-5H3/t23-/m1/s1
AuxInfo	1/0/N:11,12,13,14,15,16,17,18,19,20,21,22,7,8,23,24,1,26,4,9,10,5,25,2,3,6,27,28,29,30,31/E:(2,3)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1d2;d3s4;;d7;s2s7;s3s8;;;;;;s11;s16;s17;s18;s19;s20;s21;;s23;s4s22;s12s13s23;d9;d10;s5s14;s6s15;s24s25;s1;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/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;-8.4578,5.8563,0;-2.6406,-2.0911,0;-4.0055,-2.461,0;.0014,-1.9975,0;.0019,3.0135,0;-7.5903,5.3588,0;-6.7229,4.8613,0;-5.8554,4.3638,0;-4.9879,3.8663,0;-4.1205,3.3688,0;-3.253,2.8713,0;-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;-8.2091,6.29,0;-8.7066,5.4225,0;-8.8916,6.105,0;-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;-7.8391,4.925,0;-7.3416,5.7925,0;-6.9716,4.4275,0;-6.4741,5.295,0;-5.6067,4.7975,0;-6.1042,3.93,0;-4.7392,4.3,0;-5.2367,3.4325,0;-3.8717,3.8025,0;-4.3692,2.9351,0;-3.0043,3.305,0;-3.5018,2.4376,0;-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	CHEMBL5191582_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191582_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191582_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191582_s0.sdf