CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101070 (1140)

Formula C₁₇H₁₇ClO₂

MW 288.77

InChIKey SPPWJQHJHOHHFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.5289

PSA 34.14

MR 80.574

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.81926

PM7_Total_Energy_ev -3174.95575

PM7_Electronic_Energy_ev -22609.08318

PM7_Dipole_Debye 2.57046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.275

PM7_LUMO_Energy_ev -1.94

PM7_COSMO_Area_square_ang 295.55

PM7_COSMO_Volue_cubic_ang 341.88

PM7_Electron_Affinity_ev 1.94

PM7_Ionization_Energy_ev 10.275

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -6.1075

PM7_Electronigativity_ev 6.1075

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 4.475291691661668

OPENEYE_Name 2-chloro-3-(cyclohexylmethyl)naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)Cl)CC3CCCCC3

Canonical_SMILES ClC1=C(CC2CCCCC2)C(=O)c2c(C1=O)cccc2

InChI 1/C17H17ClO2/c18-15-14(10-11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)17(15)20/h4-5,8-9,11H,1-3,6-7,10H2

InChI_3D 1S/C17H17ClO2/c18-15-14(10-11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)17(15)20/h4-5,8-9,11H,1-3,6-7,10H2

AuxInfo 1/0/N:11,12,13,1,2,14,15,3,4,17,16,5,6,9,10,7,8,20,18,19/E:(2,3)(6,7)/rA:37nCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;s11;s11;s12;s13;s14s15;s9s16;d7;d8;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;/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;6.5399,-3.2637,0;5.5549,-3.0908,0;7.1865,-2.5008,0;5.2131,-2.1455,0;6.8447,-1.5555,0;5.8562,-1.3731,0;4.3408,-.4979,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.9721,-3.515,0;6.3683,-3.7333,0;5.5548,-3.5908,0;5.0624,-3.1771,0;7.6203,-2.2521,0;7.5063,-2.8851,0;4.78,-2.3955,0;4.891,-1.7631,0;6.8477,-1.0555,0;7.3374,-1.4707,0;6.0291,-.9039,0;4.5908,-.0649,0;4.0907,-.9309,0;

Duplicates CHEMBL101070

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101070.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101070.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101070.sdf

Formula	C₁₇H₁₇ClO₂
MW	288.77
InChIKey	SPPWJQHJHOHHFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.5289
PSA	34.14
MR	80.574
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.81926
PM7_Total_Energy_ev	-3174.95575
PM7_Electronic_Energy_ev	-22609.08318
PM7_Dipole_Debye	2.57046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.275
PM7_LUMO_Energy_ev	-1.94
PM7_COSMO_Area_square_ang	295.55
PM7_COSMO_Volue_cubic_ang	341.88
PM7_Electron_Affinity_ev	1.94
PM7_Ionization_Energy_ev	10.275
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-6.1075
PM7_Electronigativity_ev	6.1075
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	4.475291691661668
OPENEYE_Name	2-chloro-3-(cyclohexylmethyl)naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)Cl)CC3CCCCC3
Canonical_SMILES	ClC1=C(CC2CCCCC2)C(=O)c2c(C1=O)cccc2
InChI	1/C17H17ClO2/c18-15-14(10-11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)17(15)20/h4-5,8-9,11H,1-3,6-7,10H2
InChI_3D	1S/C17H17ClO2/c18-15-14(10-11-6-2-1-3-7-11)16(19)12-8-4-5-9-13(12)17(15)20/h4-5,8-9,11H,1-3,6-7,10H2
AuxInfo	1/0/N:11,12,13,1,2,14,15,3,4,17,16,5,6,9,10,7,8,20,18,19/E:(2,3)(6,7)/rA:37nCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;s11;s11;s12;s13;s14s15;s9s16;d7;d8;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;/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;6.5399,-3.2637,0;5.5549,-3.0908,0;7.1865,-2.5008,0;5.2131,-2.1455,0;6.8447,-1.5555,0;5.8562,-1.3731,0;4.3408,-.4979,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.9721,-3.515,0;6.3683,-3.7333,0;5.5548,-3.5908,0;5.0624,-3.1771,0;7.6203,-2.2521,0;7.5063,-2.8851,0;4.78,-2.3955,0;4.891,-1.7631,0;6.8477,-1.0555,0;7.3374,-1.4707,0;6.0291,-.9039,0;4.5908,-.0649,0;4.0907,-.9309,0;
Duplicates	CHEMBL101070
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101070.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101070.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101070.sdf