CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192744_p0 (2535169)

Formula C₂₅H₂₃Cl₂NO₂

MW 440.37

InChIKey WSKBBDOVSKPHHC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 6.127

PSA 29.54

MR 126.605

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.29057

PM7_Total_Energy_ev -4691.54279

PM7_Electronic_Energy_ev -40028.39407

PM7_Dipole_Debye 1.86918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 428.57

PM7_COSMO_Volue_cubic_ang 506.22

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 3.0928509527538504

OPENEYE_Name 1'-[2-(3,4-dichlorophenyl)ethyl]spiro[3~{H}-benzo[h]chromene-2,4'-piperidine]-4-one

SMILES c1ccc2c(c1)ccc3c2OC4(CC3=O)CCN(CC4)CCc5ccc(c(c5)Cl)Cl

Canonical_SMILES O=C1CC2(CCN(CC2)CCc2ccc(c(c2)Cl)Cl)Oc2c1ccc1c2cccc1

InChI 1/C25H23Cl2NO2/c26-21-8-5-17(15-22(21)27)9-12-28-13-10-25(11-14-28)16-23(29)20-7-6-18-3-1-2-4-19(18)24(20)30-25/h1-8,15H,9-14,16H2

InChI_3D 1S/C25H23Cl2NO2/c26-21-8-5-17(15-22(21)27)9-12-28-13-10-25(11-14-28)16-23(29)20-7-6-18-3-1-2-4-19(18)24(20)30-25/h1-8,15H,9-14,16H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,24,19,20,25,21,22,9,18,13,10,11,12,15,16,17,14,23,29,30,26,27,28/E:(10,11)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s10;s6;s7d9;s11d12;s8;s9d15;s12;s17;;;s19;s20;s18s19s20;s13;s24;s21s22s25;d17;s14s23;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;/rC:9.5263,-.5151,0;8.661,-.0138,0;9.5248,-1.5151,0;7.7942,-.5125,0;8.6566,-3.0138,0;7.7899,-3.5125,0;;-.8675,.4975,0;.8675,1.5027,0;8.6581,-2.0138,0;7.7928,-1.5125,0;6.9246,-3.0113,0;.8675,.4975,0;6.926,-2.0113,0;-.8675,1.5027,0;0,2.0104,0;6.0578,-3.51,0;5.1925,-3.0088,0;5.1954,-1.0088,0;4.3272,-2.5075,0;4.3301,-.5075,0;3.4619,-2.0063,0;5.194,-2.0088,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;6.0564,-4.51,0;6.0607,-1.51,0;-1.735,2.0001,0;0,3.0104,0;9.9597,-.2657,0;8.6617,.4862,0;9.9575,-1.7657,0;7.3616,-.2619,0;9.0893,-3.2644,0;7.7892,-4.0125,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.0209,-3.4784,0;4.7003,-2.9212,0;5.3671,-.5392,0;5.6877,-1.0963,0;4.6481,-2.891,0;4.0053,-2.8901,0;4.0093,-.124,0;4.6521,-.125,0;3.2903,-2.4759,0;2.9697,-1.9187,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;

Duplicates CHEMBL5192744_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192744_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192744_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192744_p0.sdf

Formula	C₂₅H₂₃Cl₂NO₂
MW	440.37
InChIKey	WSKBBDOVSKPHHC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	6.127
PSA	29.54
MR	126.605
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.29057
PM7_Total_Energy_ev	-4691.54279
PM7_Electronic_Energy_ev	-40028.39407
PM7_Dipole_Debye	1.86918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	428.57
PM7_COSMO_Volue_cubic_ang	506.22
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	3.0928509527538504
OPENEYE_Name	1'-[2-(3,4-dichlorophenyl)ethyl]spiro[3~{H}-benzo[h]chromene-2,4'-piperidine]-4-one
SMILES	c1ccc2c(c1)ccc3c2OC4(CC3=O)CCN(CC4)CCc5ccc(c(c5)Cl)Cl
Canonical_SMILES	O=C1CC2(CCN(CC2)CCc2ccc(c(c2)Cl)Cl)Oc2c1ccc1c2cccc1
InChI	1/C25H23Cl2NO2/c26-21-8-5-17(15-22(21)27)9-12-28-13-10-25(11-14-28)16-23(29)20-7-6-18-3-1-2-4-19(18)24(20)30-25/h1-8,15H,9-14,16H2
InChI_3D	1S/C25H23Cl2NO2/c26-21-8-5-17(15-22(21)27)9-12-28-13-10-25(11-14-28)16-23(29)20-7-6-18-3-1-2-4-19(18)24(20)30-25/h1-8,15H,9-14,16H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,24,19,20,25,21,22,9,18,13,10,11,12,15,16,17,14,23,29,30,26,27,28/E:(10,11)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s10;s6;s7d9;s11d12;s8;s9d15;s12;s17;;;s19;s20;s18s19s20;s13;s24;s21s22s25;d17;s14s23;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;/rC:9.5263,-.5151,0;8.661,-.0138,0;9.5248,-1.5151,0;7.7942,-.5125,0;8.6566,-3.0138,0;7.7899,-3.5125,0;;-.8675,.4975,0;.8675,1.5027,0;8.6581,-2.0138,0;7.7928,-1.5125,0;6.9246,-3.0113,0;.8675,.4975,0;6.926,-2.0113,0;-.8675,1.5027,0;0,2.0104,0;6.0578,-3.51,0;5.1925,-3.0088,0;5.1954,-1.0088,0;4.3272,-2.5075,0;4.3301,-.5075,0;3.4619,-2.0063,0;5.194,-2.0088,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;6.0564,-4.51,0;6.0607,-1.51,0;-1.735,2.0001,0;0,3.0104,0;9.9597,-.2657,0;8.6617,.4862,0;9.9575,-1.7657,0;7.3616,-.2619,0;9.0893,-3.2644,0;7.7892,-4.0125,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.0209,-3.4784,0;4.7003,-2.9212,0;5.3671,-.5392,0;5.6877,-1.0963,0;4.6481,-2.891,0;4.0053,-2.8901,0;4.0093,-.124,0;4.6521,-.125,0;3.2903,-2.4759,0;2.9697,-1.9187,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;
Duplicates	CHEMBL5192744_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192744_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192744_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192744_p0.sdf