CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104982_p0_t0 (5174)

Formula C₁₇H₁₃ClN₂O₂

MW 312.75

InChIKey CAHHEGINSVNWPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.2308

PSA 59.06

MR 84.6857

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.41351

PM7_Total_Energy_ev -3492.06161

PM7_Electronic_Energy_ev -23592.94702

PM7_Dipole_Debye 2.43637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -1.776

PM7_COSMO_Area_square_ang 324.79

PM7_COSMO_Volue_cubic_ang 351.15

PM7_Electron_Affinity_ev 1.776

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -5.4535

PM7_Electronigativity_ev 5.4535

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 4.043597858599592

OPENEYE_Name 6-(2-chloroethylamino)-2-phenyl-quinoline-5,8-dione

SMILES c1ccc(cc1)c2ccc3c(n2)C(=O)C=C(C3=O)NCCCl

Canonical_SMILES ClCCNC1=CC(=O)c2c(C1=O)ccc(n2)c1ccccc1

InChI 1/C17H13ClN2O2/c18-8-9-19-14-10-15(21)16-12(17(14)22)6-7-13(20-16)11-4-2-1-3-5-11/h1-7,10,19H,8-9H2

InChI_3D 1S/C17H13ClN2O2/c18-8-9-19-14-10-15(21)16-12(17(14)22)6-7-13(20-16)11-4-2-1-3-5-11/h1-7,10,19H,8-9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,17,16,12,8,9,10,15,14,11,13,22,19,18,21,20/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7s8;d9;;s9;s11s12;d12s13;;s16;d10s11;s15s16;d13;d14;s17;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s17;s19;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3535,1.4968,0;1.7371,0,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;;-.8638,-1.5013,0;-.8624,-2.5013,0;2.6125,1.5125,0;-.8653,-.5013,0;.8718,-1.4993,0;.8707,2.5185,0;-.8609,-3.5013,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;2.6011,-1.0053,0;3.9121,-.2597,0;-.4338,1.2576,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.2987,-.2519,0;

Duplicates CHEMBL104982_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p0_t0.sdf

Formula	C₁₇H₁₃ClN₂O₂
MW	312.75
InChIKey	CAHHEGINSVNWPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.2308
PSA	59.06
MR	84.6857
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.41351
PM7_Total_Energy_ev	-3492.06161
PM7_Electronic_Energy_ev	-23592.94702
PM7_Dipole_Debye	2.43637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-1.776
PM7_COSMO_Area_square_ang	324.79
PM7_COSMO_Volue_cubic_ang	351.15
PM7_Electron_Affinity_ev	1.776
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-5.4535
PM7_Electronigativity_ev	5.4535
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	4.043597858599592
OPENEYE_Name	6-(2-chloroethylamino)-2-phenyl-quinoline-5,8-dione
SMILES	c1ccc(cc1)c2ccc3c(n2)C(=O)C=C(C3=O)NCCCl
Canonical_SMILES	ClCCNC1=CC(=O)c2c(C1=O)ccc(n2)c1ccccc1
InChI	1/C17H13ClN2O2/c18-8-9-19-14-10-15(21)16-12(17(14)22)6-7-13(20-16)11-4-2-1-3-5-11/h1-7,10,19H,8-9H2
InChI_3D	1S/C17H13ClN2O2/c18-8-9-19-14-10-15(21)16-12(17(14)22)6-7-13(20-16)11-4-2-1-3-5-11/h1-7,10,19H,8-9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,17,16,12,8,9,10,15,14,11,13,22,19,18,21,20/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7s8;d9;;s9;s11s12;d12s13;;s16;d10s11;s15s16;d13;d14;s17;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s17;s19;/rC:6.0999,2.4927,0;6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3535,1.4968,0;1.7371,0,0;3.4848,1.0014,0;1.7414,1.0089,0;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;;-.8638,-1.5013,0;-.8624,-2.5013,0;2.6125,1.5125,0;-.8653,-.5013,0;.8718,-1.4993,0;.8707,2.5185,0;-.8609,-3.5013,0;6.5342,2.7404,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;2.6011,-1.0053,0;3.9121,-.2597,0;-.4338,1.2576,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.2987,-.2519,0;
Duplicates	CHEMBL104982_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p0_t0.sdf