CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104982_p7_t0 (5176)

Formula C₁₇H₁₄ClN₂O₂

MW 313.76

InChIKey CAHHEGINSVNWPK-KUKCWDIWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 1.8137

PSA 63.64

MR 85.9434

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.97127

PM7_Total_Energy_ev -3498.31907

PM7_Electronic_Energy_ev -24145.64001

PM7_Dipole_Debye 11.56009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.974

PM7_LUMO_Energy_ev -5.854

PM7_COSMO_Area_square_ang 321.9

PM7_COSMO_Volue_cubic_ang 355.87

PM7_Electron_Affinity_ev 5.854

PM7_Ionization_Energy_ev 11.974

PM7_Energy_Gap_ev 6.12

PM7_Global_Hardness_ev 3.06

PM7_Global_Softness_ev 0.32679738562091504

PM7_Chemical_Potential_ev -8.914

PM7_Electronigativity_ev 8.914

PM7_Back_Donation_Energy_ev -0.765

PM7_Electrophilicity_ev 12.983561437908497

OPENEYE_Name 2-chloroethyl-(5,8-dioxo-2-phenyl-6-quinolyl)ammonium

SMILES c1ccc(cc1)c2ccc3c(n2)C(=O)C=C(C3=O)[NH2+]CCCl

Canonical_SMILES ClCC[NH2+]C1=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/p+1/fC17H14ClN2O2/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHH/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;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;;-1.7306,-1.0025,0;-2.5959,-1.5038,0;2.6125,1.5125,0;-.8653,-.5013,0;.8718,-1.4993,0;.8707,2.5185,0;-3.4612,-2.0051,0;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;-1.9812,-.5699,0;-1.4799,-1.4352,0;-2.3452,-1.9365,0;-2.8465,-1.0712,0;-.6147,-.9339,0;-1.1159,-.0686,0;

Duplicates CHEMBL104982_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p7_t0.sdf

Formula	C₁₇H₁₄ClN₂O₂
MW	313.76
InChIKey	CAHHEGINSVNWPK-KUKCWDIWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	1.8137
PSA	63.64
MR	85.9434
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.97127
PM7_Total_Energy_ev	-3498.31907
PM7_Electronic_Energy_ev	-24145.64001
PM7_Dipole_Debye	11.56009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.974
PM7_LUMO_Energy_ev	-5.854
PM7_COSMO_Area_square_ang	321.9
PM7_COSMO_Volue_cubic_ang	355.87
PM7_Electron_Affinity_ev	5.854
PM7_Ionization_Energy_ev	11.974
PM7_Energy_Gap_ev	6.12
PM7_Global_Hardness_ev	3.06
PM7_Global_Softness_ev	0.32679738562091504
PM7_Chemical_Potential_ev	-8.914
PM7_Electronigativity_ev	8.914
PM7_Back_Donation_Energy_ev	-0.765
PM7_Electrophilicity_ev	12.983561437908497
OPENEYE_Name	2-chloroethyl-(5,8-dioxo-2-phenyl-6-quinolyl)ammonium
SMILES	c1ccc(cc1)c2ccc3c(n2)C(=O)C=C(C3=O)[NH2+]CCCl
Canonical_SMILES	ClCC[NH2+]C1=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/p+1/fC17H14ClN2O2/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHH/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;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;;-1.7306,-1.0025,0;-2.5959,-1.5038,0;2.6125,1.5125,0;-.8653,-.5013,0;.8718,-1.4993,0;.8707,2.5185,0;-3.4612,-2.0051,0;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;-1.9812,-.5699,0;-1.4799,-1.4352,0;-2.3452,-1.9365,0;-2.8465,-1.0712,0;-.6147,-.9339,0;-1.1159,-.0686,0;
Duplicates	CHEMBL104982_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104982_p7_t0.sdf