CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17038_p7_t0 (13289)

Formula C₁₅H₁₇ClN₃O₃

MW 322.77

InChIKey BMKPVDQDJQWBPD-CBNYSHQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP -0.2555

PSA 76.11

MR 85.5174

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.73158

PM7_Total_Energy_ev -3774.33964

PM7_Electronic_Energy_ev -26599.40472

PM7_Dipole_Debye 4.86194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.124

PM7_LUMO_Energy_ev -6.113

PM7_COSMO_Area_square_ang 324.99

PM7_COSMO_Volue_cubic_ang 361.94

PM7_Electron_Affinity_ev 6.113

PM7_Ionization_Energy_ev 12.124

PM7_Energy_Gap_ev 6.011

PM7_Global_Hardness_ev 3.0055

PM7_Global_Softness_ev 0.33272334054233904

PM7_Chemical_Potential_ev -9.1185

PM7_Electronigativity_ev 9.1185

PM7_Back_Donation_Energy_ev -0.751375

PM7_Electrophilicity_ev 13.832480826817502

OPENEYE_Name (6-chloro-5,8-dioxo-7-quinolyl)-(2-morpholinoethyl)ammonium

SMILES c1cc2c(nc1)C(=O)C(=C(C2=O)Cl)[NH2+]CCN3CCOCC3

Canonical_SMILES ClC1=C([NH2+]CCN2CCOCC2)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/p+1/fC15H17ClN3O3/h18H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHH/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;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;;-4.3331,2.4935,0;-3.4701,3.9987,0;-5.2051,2.9936,0;-4.3421,4.4987,0;-2.6025,2.5012,0;-1.735,2.0038,0;2.6125,1.5125,0;-3.47,2.9986,0;-.8675,1.5063,0;.8718,-1.4993,0;.8707,2.5185,0;-5.214,3.9987,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;3.9191,1.2491,0;-4.0099,2.1121,0;-4.653,2.1093,0;-3.3,4.4688,0;-2.9776,3.9123,0;-5.3738,2.5229,0;-5.6981,3.077,0;-4.6631,4.882,0;-4.0211,4.882,0;-2.8512,2.0674,0;-2.3538,2.9349,0;-1.4863,2.4375,0;-1.9837,1.57,0;-1.1162,1.0726,0;-.6188,1.9401,0;

Duplicates DB17038_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17038_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17038_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17038_p7_t0.sdf

Formula	C₁₅H₁₇ClN₃O₃
MW	322.77
InChIKey	BMKPVDQDJQWBPD-CBNYSHQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	-0.2555
PSA	76.11
MR	85.5174
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.73158
PM7_Total_Energy_ev	-3774.33964
PM7_Electronic_Energy_ev	-26599.40472
PM7_Dipole_Debye	4.86194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.124
PM7_LUMO_Energy_ev	-6.113
PM7_COSMO_Area_square_ang	324.99
PM7_COSMO_Volue_cubic_ang	361.94
PM7_Electron_Affinity_ev	6.113
PM7_Ionization_Energy_ev	12.124
PM7_Energy_Gap_ev	6.011
PM7_Global_Hardness_ev	3.0055
PM7_Global_Softness_ev	0.33272334054233904
PM7_Chemical_Potential_ev	-9.1185
PM7_Electronigativity_ev	9.1185
PM7_Back_Donation_Energy_ev	-0.751375
PM7_Electrophilicity_ev	13.832480826817502
OPENEYE_Name	(6-chloro-5,8-dioxo-7-quinolyl)-(2-morpholinoethyl)ammonium
SMILES	c1cc2c(nc1)C(=O)C(=C(C2=O)Cl)[NH2+]CCN3CCOCC3
Canonical_SMILES	ClC1=C([NH2+]CCN2CCOCC2)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/p+1/fC15H17ClN3O3/h18H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHH/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;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;;-4.3331,2.4935,0;-3.4701,3.9987,0;-5.2051,2.9936,0;-4.3421,4.4987,0;-2.6025,2.5012,0;-1.735,2.0038,0;2.6125,1.5125,0;-3.47,2.9986,0;-.8675,1.5063,0;.8718,-1.4993,0;.8707,2.5185,0;-5.214,3.9987,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;3.9191,1.2491,0;-4.0099,2.1121,0;-4.653,2.1093,0;-3.3,4.4688,0;-2.9776,3.9123,0;-5.3738,2.5229,0;-5.6981,3.077,0;-4.6631,4.882,0;-4.0211,4.882,0;-2.8512,2.0674,0;-2.3538,2.9349,0;-1.4863,2.4375,0;-1.9837,1.57,0;-1.1162,1.0726,0;-.6188,1.9401,0;
Duplicates	DB17038_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17038_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17038_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17038_p7_t0.sdf