CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104982_p0_t1 (5175)

Formula C₁₇H₁₃ClN₂O₂

MW 312.75

InChIKey CLBNJMCFZVBADB-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 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.1975

PSA 59.39

MR 86.043

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.23171

PM7_Total_Energy_ev -3491.97368

PM7_Electronic_Energy_ev -24022.24804

PM7_Dipole_Debye 0.73816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.7

PM7_LUMO_Energy_ev -1.605

PM7_COSMO_Area_square_ang 317.44

PM7_COSMO_Volue_cubic_ang 352.33

PM7_Electron_Affinity_ev 1.605

PM7_Ionization_Energy_ev 9.7

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -5.6525

PM7_Electronigativity_ev 5.6525

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 3.9469742124768374

OPENEYE_Name (6~{E})-6-(2-chloroethylimino)-2-phenyl-quinoline-5,8-dione

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

Canonical_SMILES ClCC/N=C/1CC(=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/h1-7H,8-10H2

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/h1-7H,8-10H2/b19-14+

AuxInfo 1/0/N:1,2,3,4,5,6,7,17,16,15,8,9,10,14,13,11,12,22,19,18,21,20/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7s8;d9;s9;s11;s12;s13s14;;s16;d10s11;w14s16;d12;d13;s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;/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;.8707,-.4993,0;.8707,1.5185,0;;0,1.0089,0;-.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;-.4922,.9211,0;-.1729,1.4781,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-1.3624,-2.502,0;-.3624,-2.5005,0;

Duplicates CHEMBL104982_p0_t1;CHEMBL104982_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p0_t1.sdf

Formula	C₁₇H₁₃ClN₂O₂
MW	312.75
InChIKey	CLBNJMCFZVBADB-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	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.1975
PSA	59.39
MR	86.043
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.23171
PM7_Total_Energy_ev	-3491.97368
PM7_Electronic_Energy_ev	-24022.24804
PM7_Dipole_Debye	0.73816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.7
PM7_LUMO_Energy_ev	-1.605
PM7_COSMO_Area_square_ang	317.44
PM7_COSMO_Volue_cubic_ang	352.33
PM7_Electron_Affinity_ev	1.605
PM7_Ionization_Energy_ev	9.7
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-5.6525
PM7_Electronigativity_ev	5.6525
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	3.9469742124768374
OPENEYE_Name	(6~{E})-6-(2-chloroethylimino)-2-phenyl-quinoline-5,8-dione
SMILES	c1ccc(cc1)c2ccc3c(n2)C(=O)CC(=NCCCl)C3=O
Canonical_SMILES	ClCC/N=C/1CC(=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/h1-7H,8-10H2
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/h1-7H,8-10H2/b19-14+
AuxInfo	1/0/N:1,2,3,4,5,6,7,17,16,15,8,9,10,14,13,11,12,22,19,18,21,20/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s7s8;d9;s9;s11;s12;s13s14;;s16;d10s11;w14s16;d12;d13;s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;/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;.8707,-.4993,0;.8707,1.5185,0;;0,1.0089,0;-.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;-.4922,.9211,0;-.1729,1.4781,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-1.3624,-2.502,0;-.3624,-2.5005,0;
Duplicates	CHEMBL104982_p0_t1;CHEMBL104982_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p0_t1.sdf