CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103175 (3284)

Formula C₁₇H₁₈O₃S

MW 302.39

InChIKey NLXROOVVMPQIQO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.787

PSA 79.67

MR 85.5113

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.82565

PM7_Total_Energy_ev -3393.23883

PM7_Electronic_Energy_ev -23808.1438

PM7_Dipole_Debye 5.40926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev -1.756

PM7_COSMO_Area_square_ang 315.96

PM7_COSMO_Volue_cubic_ang 358.84

PM7_Electron_Affinity_ev 1.756

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 6.526

PM7_Global_Hardness_ev 3.263

PM7_Global_Softness_ev 0.30646644192460926

PM7_Chemical_Potential_ev -5.019

PM7_Electronigativity_ev 5.019

PM7_Back_Donation_Energy_ev -0.81575

PM7_Electrophilicity_ev 3.860000153233221

OPENEYE_Name 3-(cyclohexylsulfanylmethyl)-4-hydroxy-naphthalene-1,2-dione

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)CSC3CCCCC3)O

Canonical_SMILES O=C1C(=C(O)c2c(C1=O)cccc2)CSC1CCCCC1

InChI 1/C17H18O3S/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-21-11-6-2-1-3-7-11/h4-5,8-9,11,18H,1-3,6-7,10H2

InChI_3D 1S/C17H18O3S/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-21-11-6-2-1-3-7-11/h4-5,8-9,11,18H,1-3,6-7,10H2

AuxInfo 1/0/N:11,12,13,1,2,14,15,3,4,17,16,5,6,9,7,8,10,20,18,19,21/E:(2,3)(6,7)/rA:39nCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s14s15;s9;d8;d10;s7;s16s17;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;7.4058,-3.7638,0;6.4209,-3.5909,0;8.0525,-3.0009,0;6.079,-2.6456,0;7.7106,-2.0556,0;6.7222,-1.8732,0;4.3408,-.4979,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;5.2067,-.998,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;7.8381,-4.0151,0;7.2343,-4.2334,0;6.4208,-4.0909,0;5.9284,-3.6772,0;8.4862,-2.7522,0;8.3723,-3.3852,0;5.646,-2.8956,0;5.7569,-2.2632,0;7.7136,-1.5556,0;8.2034,-1.9708,0;6.8951,-1.404,0;4.5908,-.0649,0;4.0907,-.9309,0;3.0367,-1.749,0;

Duplicates CHEMBL103175

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103175.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103175.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103175.sdf

Formula	C₁₇H₁₈O₃S
MW	302.39
InChIKey	NLXROOVVMPQIQO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.787
PSA	79.67
MR	85.5113
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.82565
PM7_Total_Energy_ev	-3393.23883
PM7_Electronic_Energy_ev	-23808.1438
PM7_Dipole_Debye	5.40926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	-1.756
PM7_COSMO_Area_square_ang	315.96
PM7_COSMO_Volue_cubic_ang	358.84
PM7_Electron_Affinity_ev	1.756
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	6.526
PM7_Global_Hardness_ev	3.263
PM7_Global_Softness_ev	0.30646644192460926
PM7_Chemical_Potential_ev	-5.019
PM7_Electronigativity_ev	5.019
PM7_Back_Donation_Energy_ev	-0.81575
PM7_Electrophilicity_ev	3.860000153233221
OPENEYE_Name	3-(cyclohexylsulfanylmethyl)-4-hydroxy-naphthalene-1,2-dione
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)CSC3CCCCC3)O
Canonical_SMILES	O=C1C(=C(O)c2c(C1=O)cccc2)CSC1CCCCC1
InChI	1/C17H18O3S/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-21-11-6-2-1-3-7-11/h4-5,8-9,11,18H,1-3,6-7,10H2
InChI_3D	1S/C17H18O3S/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-21-11-6-2-1-3-7-11/h4-5,8-9,11,18H,1-3,6-7,10H2
AuxInfo	1/0/N:11,12,13,1,2,14,15,3,4,17,16,5,6,9,7,8,10,20,18,19,21/E:(2,3)(6,7)/rA:39nCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s14s15;s9;d8;d10;s7;s16s17;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s20;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;7.4058,-3.7638,0;6.4209,-3.5909,0;8.0525,-3.0009,0;6.079,-2.6456,0;7.7106,-2.0556,0;6.7222,-1.8732,0;4.3408,-.4979,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;5.2067,-.998,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;7.8381,-4.0151,0;7.2343,-4.2334,0;6.4208,-4.0909,0;5.9284,-3.6772,0;8.4862,-2.7522,0;8.3723,-3.3852,0;5.646,-2.8956,0;5.7569,-2.2632,0;7.7136,-1.5556,0;8.2034,-1.9708,0;6.8951,-1.404,0;4.5908,-.0649,0;4.0907,-.9309,0;3.0367,-1.749,0;
Duplicates	CHEMBL103175
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103175.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103175.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103175.sdf