CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07066 (6419)

Formula C₁₆H₁₂ClN₃O₂S

MW 345.8

InChIKey LJAHIGGEXIWVJG-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.7049

PSA 102.23

MR 93.8026

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.79089

PM7_Total_Energy_ev -3719.37247

PM7_Electronic_Energy_ev -25636.76791

PM7_Dipole_Debye 4.26223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 334.78

PM7_COSMO_Volue_cubic_ang 367.16

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -4.8005

PM7_Electronigativity_ev 4.8005

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 2.8766446448633127

OPENEYE_Name 2-chloro-~{N}-[(3~{R})-2-oxo-3,4-dihydro-1~{H}-quinolin-3-yl]-6~{H}-thieno[2,3-b]pyrrole-5-carboxamide

SMILES c1ccc2c(c1)CC(C(=O)N2)NC(=O)c3cc4cc(sc4[nH]3)Cl

Canonical_SMILES O=C1Nc2ccccc2C[C@H]1NC(=O)c1cc2c([nH]1)sc(c2)Cl

InChI 1/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/f/h18-19H

InChI_3D 1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/t11-/m1/s1

AuxInfo 1/1/N:1,2,3,4,15,5,6,8,7,9,16,10,12,13,14,11,23,18,19,17,20,21,22/F:m/rA:35cCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHH/rB:d1;s1;s2;;;s5s6;d3;d4s8;d5;d7;d6;;s10;s8;s13s15;s10s11;s9s13;s14s16;d13;d14;s11s12;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s17;s18;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;7.2731,.5835,0;9.1479,.9047,0;8.2626,.4393,0;1.7371,0,0;1.7414,1.0089,0;6.83,-.3131,0;8.4313,-.5465,0;9.864,.2067,0;3.4848,1.0014,0;5.8443,-.4817,0;2.6039,-.5053,0;3.4805,-.0073,0;7.5458,-1.0115,0;2.6125,1.5125,0;5.2055,.2877,0;4.3535,1.4968,0;5.4974,-1.4196,0;9.4213,-.69,0;10.8496,.3757,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;7.0406,1.0262,0;9.2197,1.3995,0;2.923,-.8903,0;2.2806,-.8867,0;3.6487,-.4782,0;7.4736,-1.5063,0;2.614,2.0125,0;5.3789,.7566,0;

Duplicates DB07066

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07066.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07066.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07066.sdf

Formula	C₁₆H₁₂ClN₃O₂S
MW	345.8
InChIKey	LJAHIGGEXIWVJG-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.7049
PSA	102.23
MR	93.8026
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.79089
PM7_Total_Energy_ev	-3719.37247
PM7_Electronic_Energy_ev	-25636.76791
PM7_Dipole_Debye	4.26223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	334.78
PM7_COSMO_Volue_cubic_ang	367.16
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-4.8005
PM7_Electronigativity_ev	4.8005
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	2.8766446448633127
OPENEYE_Name	2-chloro-~{N}-[(3~{R})-2-oxo-3,4-dihydro-1~{H}-quinolin-3-yl]-6~{H}-thieno[2,3-b]pyrrole-5-carboxamide
SMILES	c1ccc2c(c1)CC(C(=O)N2)NC(=O)c3cc4cc(sc4[nH]3)Cl
Canonical_SMILES	O=C1Nc2ccccc2C[C@H]1NC(=O)c1cc2c([nH]1)sc(c2)Cl
InChI	1/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/f/h18-19H
InChI_3D	1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/t11-/m1/s1
AuxInfo	1/1/N:1,2,3,4,15,5,6,8,7,9,16,10,12,13,14,11,23,18,19,17,20,21,22/F:m/rA:35cCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHH/rB:d1;s1;s2;;;s5s6;d3;d4s8;d5;d7;d6;;s10;s8;s13s15;s10s11;s9s13;s14s16;d13;d14;s11s12;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s17;s18;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;7.2731,.5835,0;9.1479,.9047,0;8.2626,.4393,0;1.7371,0,0;1.7414,1.0089,0;6.83,-.3131,0;8.4313,-.5465,0;9.864,.2067,0;3.4848,1.0014,0;5.8443,-.4817,0;2.6039,-.5053,0;3.4805,-.0073,0;7.5458,-1.0115,0;2.6125,1.5125,0;5.2055,.2877,0;4.3535,1.4968,0;5.4974,-1.4196,0;9.4213,-.69,0;10.8496,.3757,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;7.0406,1.0262,0;9.2197,1.3995,0;2.923,-.8903,0;2.2806,-.8867,0;3.6487,-.4782,0;7.4736,-1.5063,0;2.614,2.0125,0;5.3789,.7566,0;
Duplicates	DB07066
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07066.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07066.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07066.sdf