CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06685 (6003)

Formula C₁₉H₁₇ClN₂O₃

MW 356.81

InChIKey GKWPCEFFIHSJOE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.5642

PSA 62.54

MR 100.426

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.39636

PM7_Total_Energy_ev -4088.17939

PM7_Electronic_Energy_ev -31946.8677

PM7_Dipole_Debye 6.19829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -1.347

PM7_COSMO_Area_square_ang 341.97

PM7_COSMO_Volue_cubic_ang 399.84

PM7_Electron_Affinity_ev 1.347

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.287

PM7_Global_Hardness_ev 3.6435

PM7_Global_Softness_ev 0.2744613695622341

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -0.910875

PM7_Electrophilicity_ev 3.417742589543022

OPENEYE_Name 5-chloro-~{N}-ethyl-4-hydroxy-1-methyl-2-oxo-~{N}-phenyl-quinoline-3-carboxamide

SMILES c1ccc(cc1)N(C(=O)c2c(c3c(cccc3Cl)n(c2=O)C)O)CC

Canonical_SMILES CCN(C(=O)c1c(O)c2c(Cl)cccc2n(c1=O)C)c1ccccc1

InChI 1/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3

InChI_3D 1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3

AuxInfo 1/0/N:17,18,19,1,2,3,4,6,7,8,5,11,12,10,9,14,13,15,16,25,20,21,24,22,23/E:(5,6)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s9;d13;s14;s14;;;s17;s10s15s18;s11s16s19;d15;d16;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s24;/rC:8.4585,-1.9155,0;8.467,-.9155,0;7.5911,-2.4131,0;0,1.0089,0;.8707,1.5185,0;7.5993,-.408,0;6.7234,-1.9057,0;;1.7371,0,0;1.7414,1.0089,0;6.7231,-.9005,0;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.9911,-.8908,0;5.8712,1.6043,0;2.6154,2.5125,0;5.8655,.6043,0;2.6125,1.5125,0;5.8599,-.3957,0;4.3535,1.4968,0;4.9855,-1.8908,0;2.5983,-1.5053,0;.8718,-1.4993,0;8.8901,-2.1679,0;8.9018,-.6685,0;7.589,-2.9131,0;-.4338,1.2576,0;.8707,2.0185,0;7.6036,.092,0;6.2897,-2.1545,0;-.4326,-.2506,0;5.3712,1.6071,0;6.3711,1.6015,0;5.874,2.1043,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;5.3655,.6071,0;6.3655,.6015,0;3.0299,-1.7577,0;

Duplicates DB06685

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06685.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06685.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06685.sdf

Formula	C₁₉H₁₇ClN₂O₃
MW	356.81
InChIKey	GKWPCEFFIHSJOE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.5642
PSA	62.54
MR	100.426
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.39636
PM7_Total_Energy_ev	-4088.17939
PM7_Electronic_Energy_ev	-31946.8677
PM7_Dipole_Debye	6.19829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-1.347
PM7_COSMO_Area_square_ang	341.97
PM7_COSMO_Volue_cubic_ang	399.84
PM7_Electron_Affinity_ev	1.347
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.287
PM7_Global_Hardness_ev	3.6435
PM7_Global_Softness_ev	0.2744613695622341
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-0.910875
PM7_Electrophilicity_ev	3.417742589543022
OPENEYE_Name	5-chloro-~{N}-ethyl-4-hydroxy-1-methyl-2-oxo-~{N}-phenyl-quinoline-3-carboxamide
SMILES	c1ccc(cc1)N(C(=O)c2c(c3c(cccc3Cl)n(c2=O)C)O)CC
Canonical_SMILES	CCN(C(=O)c1c(O)c2c(Cl)cccc2n(c1=O)C)c1ccccc1
InChI	1/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3
InChI_3D	1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3
AuxInfo	1/0/N:17,18,19,1,2,3,4,6,7,8,5,11,12,10,9,14,13,15,16,25,20,21,24,22,23/E:(5,6)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s9;d13;s14;s14;;;s17;s10s15s18;s11s16s19;d15;d16;s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s24;/rC:8.4585,-1.9155,0;8.467,-.9155,0;7.5911,-2.4131,0;0,1.0089,0;.8707,1.5185,0;7.5993,-.408,0;6.7234,-1.9057,0;;1.7371,0,0;1.7414,1.0089,0;6.7231,-.9005,0;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.9911,-.8908,0;5.8712,1.6043,0;2.6154,2.5125,0;5.8655,.6043,0;2.6125,1.5125,0;5.8599,-.3957,0;4.3535,1.4968,0;4.9855,-1.8908,0;2.5983,-1.5053,0;.8718,-1.4993,0;8.8901,-2.1679,0;8.9018,-.6685,0;7.589,-2.9131,0;-.4338,1.2576,0;.8707,2.0185,0;7.6036,.092,0;6.2897,-2.1545,0;-.4326,-.2506,0;5.3712,1.6071,0;6.3711,1.6015,0;5.874,2.1043,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;5.3655,.6071,0;6.3655,.6015,0;3.0299,-1.7577,0;
Duplicates	DB06685
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06685.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06685.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06685.sdf