CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189994_s0 (2532154)

Formula C₁₇H₁₅ClO₃

MW 302.76

InChIKey XWZUZCOMUYXIIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.0755

PSA 35.53

MR 81.9695

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.14471

PM7_Total_Energy_ev -3442.47682

PM7_Electronic_Energy_ev -24144.11957

PM7_Dipole_Debye 3.72871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.091

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 310.05

PM7_COSMO_Volue_cubic_ang 347.52

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 9.091

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 2.920559961547705

OPENEYE_Name (3~{S})-3-(4-chlorophenyl)-4,6-dimethoxy-indan-1-one

SMILES c1cc(ccc1C2c3c(cc(cc3OC)OC)C(=O)C2)Cl

Canonical_SMILES COc1cc(OC)c2c(c1)C(=O)C[C@H]2c1ccc(cc1)Cl

InChI 1/C17H15ClO3/c1-20-12-7-14-15(19)9-13(17(14)16(8-12)21-2)10-3-5-11(18)6-4-10/h3-8,13H,9H2,1-2H3

InChI_3D 1S/C17H15ClO3/c1-20-12-7-14-15(19)9-13(17(14)16(8-12)21-2)10-3-5-11(18)6-4-10/h3-8,13H,9H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,14,8,12,10,15,7,13,11,9,21,18,19,20/E:(3,4)(5,6)/rA:36cCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7;s5d6;s6d9;s3d4;s7;s13;s8s9s14;;;d13;s10s16;s11s17;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:4.2064,2.1861,0;5.0739,.6835,0;5.0769,2.6887,0;5.9445,1.1861,0;.868,-1.5037,0;;1.736,-1.0071,0;4.2093,1.186,0;1.736,0,0;0,-1.0058,0;.868,.5079,0;5.9504,2.1913,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;-.8639,-2.507,0;1.734,2.7579,0;3.0028,-2.2695,0;-.8653,-1.507,0;.868,2.2579,0;6.8164,2.6913,0;3.773,2.4354,0;5.0732,.1835,0;5.0754,3.1887,0;6.3767,.9349,0;.8677,-2.0037,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.984,2.3249,0;1.484,3.1909,0;2.167,3.0079,0;

Duplicates CHEMBL5189994_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189994_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189994_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189994_s0.sdf

Formula	C₁₇H₁₅ClO₃
MW	302.76
InChIKey	XWZUZCOMUYXIIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.0755
PSA	35.53
MR	81.9695
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.14471
PM7_Total_Energy_ev	-3442.47682
PM7_Electronic_Energy_ev	-24144.11957
PM7_Dipole_Debye	3.72871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.091
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	310.05
PM7_COSMO_Volue_cubic_ang	347.52
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	9.091
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	2.920559961547705
OPENEYE_Name	(3~{S})-3-(4-chlorophenyl)-4,6-dimethoxy-indan-1-one
SMILES	c1cc(ccc1C2c3c(cc(cc3OC)OC)C(=O)C2)Cl
Canonical_SMILES	COc1cc(OC)c2c(c1)C(=O)C[C@H]2c1ccc(cc1)Cl
InChI	1/C17H15ClO3/c1-20-12-7-14-15(19)9-13(17(14)16(8-12)21-2)10-3-5-11(18)6-4-10/h3-8,13H,9H2,1-2H3
InChI_3D	1S/C17H15ClO3/c1-20-12-7-14-15(19)9-13(17(14)16(8-12)21-2)10-3-5-11(18)6-4-10/h3-8,13H,9H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,14,8,12,10,15,7,13,11,9,21,18,19,20/E:(3,4)(5,6)/rA:36cCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7;s5d6;s6d9;s3d4;s7;s13;s8s9s14;;;d13;s10s16;s11s17;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:4.2064,2.1861,0;5.0739,.6835,0;5.0769,2.6887,0;5.9445,1.1861,0;.868,-1.5037,0;;1.736,-1.0071,0;4.2093,1.186,0;1.736,0,0;0,-1.0058,0;.868,.5079,0;5.9504,2.1913,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;-.8639,-2.507,0;1.734,2.7579,0;3.0028,-2.2695,0;-.8653,-1.507,0;.868,2.2579,0;6.8164,2.6913,0;3.773,2.4354,0;5.0732,.1835,0;5.0754,3.1887,0;6.3767,.9349,0;.8677,-2.0037,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.984,2.3249,0;1.484,3.1909,0;2.167,3.0079,0;
Duplicates	CHEMBL5189994_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189994_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189994_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189994_s0.sdf