CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17038_p0_t0 (13288)

Formula C₁₅H₁₆ClN₃O₃

MW 321.76

InChIKey BMKPVDQDJQWBPD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 1.1616

PSA 71.53

MR 84.2597

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.78813

PM7_Total_Energy_ev -3767.91466

PM7_Electronic_Energy_ev -25994.41231

PM7_Dipole_Debye 1.01849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -1.924

PM7_COSMO_Area_square_ang 324.12

PM7_COSMO_Volue_cubic_ang 356.7

PM7_Electron_Affinity_ev 1.924

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 7.123

PM7_Global_Hardness_ev 3.5615

PM7_Global_Softness_ev 0.2807805699845571

PM7_Chemical_Potential_ev -5.4855

PM7_Electronigativity_ev 5.4855

PM7_Back_Donation_Energy_ev -0.890375

PM7_Electrophilicity_ev 4.224443387617577

OPENEYE_Name 6-chloro-7-(2-morpholinoethylamino)quinoline-5,8-dione

SMILES c1cc2c(nc1)C(=O)C(=C(C2=O)Cl)NCCN3CCOCC3

Canonical_SMILES ClC1=C(NCCN2CCOCC2)C(=O)c2c(C1=O)cccn2

InChI 1/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2

InChI_3D 1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2

AuxInfo 1/0/N:1,2,3,15,14,10,11,12,13,4,9,5,8,6,7,22,16,18,17,19,20,21/E:(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;s5;s7;s6d8;;;s10;s11;;s14;d3s5;s10s11s14;s8s15;d6;d7;s12s13;s9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;;-3.4553,-1.0014,0;-4.3272,.4986,0;-4.3243,-1.5065,0;-5.1962,-.0066,0;-2.5966,.5012,0;-1.732,1.0038,0;2.6125,1.5125,0;-3.4611,-.0014,0;-.8675,1.5063,0;.8718,-1.4993,0;.8707,2.5185,0;-5.1992,-1.0117,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;3.9191,1.2491,0;-2.9633,-.9121,0;-3.2824,-1.4705,0;-4.6494,.881,0;-4.0062,.882,0;-4.001,-1.888,0;-4.643,-1.8918,0;-5.6887,-.0929,0;-5.3677,.4631,0;-2.3453,.0689,0;-2.8479,.9335,0;-1.9833,1.436,0;-1.4808,.5715,0;-.869,2.0063,0;

Duplicates DB17038_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17038_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17038_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17038_p0_t0.sdf

Formula	C₁₅H₁₆ClN₃O₃
MW	321.76
InChIKey	BMKPVDQDJQWBPD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	1.1616
PSA	71.53
MR	84.2597
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.78813
PM7_Total_Energy_ev	-3767.91466
PM7_Electronic_Energy_ev	-25994.41231
PM7_Dipole_Debye	1.01849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-1.924
PM7_COSMO_Area_square_ang	324.12
PM7_COSMO_Volue_cubic_ang	356.7
PM7_Electron_Affinity_ev	1.924
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	7.123
PM7_Global_Hardness_ev	3.5615
PM7_Global_Softness_ev	0.2807805699845571
PM7_Chemical_Potential_ev	-5.4855
PM7_Electronigativity_ev	5.4855
PM7_Back_Donation_Energy_ev	-0.890375
PM7_Electrophilicity_ev	4.224443387617577
OPENEYE_Name	6-chloro-7-(2-morpholinoethylamino)quinoline-5,8-dione
SMILES	c1cc2c(nc1)C(=O)C(=C(C2=O)Cl)NCCN3CCOCC3
Canonical_SMILES	ClC1=C(NCCN2CCOCC2)C(=O)c2c(C1=O)cccn2
InChI	1/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2
InChI_3D	1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2
AuxInfo	1/0/N:1,2,3,15,14,10,11,12,13,4,9,5,8,6,7,22,16,18,17,19,20,21/E:(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;s4;s5;s7;s6d8;;;s10;s11;;s14;d3s5;s10s11s14;s8s15;d6;d7;s12s13;s9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;0,1.0089,0;;-3.4553,-1.0014,0;-4.3272,.4986,0;-4.3243,-1.5065,0;-5.1962,-.0066,0;-2.5966,.5012,0;-1.732,1.0038,0;2.6125,1.5125,0;-3.4611,-.0014,0;-.8675,1.5063,0;.8718,-1.4993,0;.8707,2.5185,0;-5.1992,-1.0117,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;3.9191,1.2491,0;-2.9633,-.9121,0;-3.2824,-1.4705,0;-4.6494,.881,0;-4.0062,.882,0;-4.001,-1.888,0;-4.643,-1.8918,0;-5.6887,-.0929,0;-5.3677,.4631,0;-2.3453,.0689,0;-2.8479,.9335,0;-1.9833,1.436,0;-1.4808,.5715,0;-.869,2.0063,0;
Duplicates	DB17038_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17038_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17038_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17038_p0_t0.sdf