CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07793_t0 (7273)

Formula C₁₈H₁₅ClN₄O₃S

MW 402.85

InChIKey ACSGSLPOHKRZCY-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.6717

PSA 130.16

MR 110.03

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.70141

PM7_Total_Energy_ev -4486.52966

PM7_Electronic_Energy_ev -34092.73165

PM7_Dipole_Debye 4.60677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -2.279

PM7_COSMO_Area_square_ang 379.12

PM7_COSMO_Volue_cubic_ang 427.55

PM7_Electron_Affinity_ev 2.279

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 6.847

PM7_Global_Hardness_ev 3.4235

PM7_Global_Softness_ev 0.2920987293705272

PM7_Chemical_Potential_ev -5.7025

PM7_Electronigativity_ev 5.7025

PM7_Back_Donation_Energy_ev -0.855875

PM7_Electrophilicity_ev 4.749307178326275

OPENEYE_Name (2~{S})-~{N}-[(3~{S})-1-(2-amino-2-oxo-ethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-2~{H}-thieno[2,3-b]pyrrole-5-carboxamide

SMILES c1ccc2c(c1)CC(C(=O)N2CC(=O)N)NC(=O)C3=CC4=CC(SC4=N3)Cl

Canonical_SMILES NC(=O)CN1C(=O)[C@@H](NC(=O)C2=CC3=C[C@@H](SC3=N2)Cl)Cc2c1cccc2

InChI 1/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/f/h21H,20H2

InChI_3D 1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1

AuxInfo 1/1/N:1,2,3,4,15,7,8,18,5,9,10,17,6,16,14,13,11,12,27,21,22,19,20,25,24,23,26/F:m/rA:42cCCCCCCCCCCCCCCCCCCNNNNOOOSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7d8;d7;s9;;s10;;s5;s8;s12s15;s14;s10d11;s6s12s18;s14;s13s17;d12;d13;d14;s11s16;s16;s1;s2;s3;s4;s7;s8;s15;s15;s16;s17;s18;s18;s21;s21;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;7.2731,.5835,0;9.1479,.9047,0;8.2626,.4393,0;6.83,-.3131,0;8.4313,-.5465,0;3.4848,1.0014,0;5.8443,-.4817,0;2.6183,3.5125,0;2.6039,-.5053,0;9.864,.2067,0;3.4805,-.0073,0;2.6154,2.5125,0;7.5458,-1.0115,0;2.6125,1.5125,0;3.4858,4.01,0;5.2055,.2877,0;4.3535,1.4968,0;5.4974,-1.4196,0;1.7538,4.015,0;9.4213,-.69,0;10.7095,-.3273,0;-.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;10.1737,.5992,0;3.6487,-.4782,0;2.1154,2.514,0;3.1154,2.511,0;3.9181,3.7587,0;3.4873,4.51,0;5.3789,.7566,0;

Duplicates DB07793_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07793_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07793_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07793_t0.sdf

Formula	C₁₈H₁₅ClN₄O₃S
MW	402.85
InChIKey	ACSGSLPOHKRZCY-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.6717
PSA	130.16
MR	110.03
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.70141
PM7_Total_Energy_ev	-4486.52966
PM7_Electronic_Energy_ev	-34092.73165
PM7_Dipole_Debye	4.60677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-2.279
PM7_COSMO_Area_square_ang	379.12
PM7_COSMO_Volue_cubic_ang	427.55
PM7_Electron_Affinity_ev	2.279
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	6.847
PM7_Global_Hardness_ev	3.4235
PM7_Global_Softness_ev	0.2920987293705272
PM7_Chemical_Potential_ev	-5.7025
PM7_Electronigativity_ev	5.7025
PM7_Back_Donation_Energy_ev	-0.855875
PM7_Electrophilicity_ev	4.749307178326275
OPENEYE_Name	(2~{S})-~{N}-[(3~{S})-1-(2-amino-2-oxo-ethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-2~{H}-thieno[2,3-b]pyrrole-5-carboxamide
SMILES	c1ccc2c(c1)CC(C(=O)N2CC(=O)N)NC(=O)C3=CC4=CC(SC4=N3)Cl
Canonical_SMILES	NC(=O)CN1C(=O)[C@@H](NC(=O)C2=CC3=C[C@@H](SC3=N2)Cl)Cc2c1cccc2
InChI	1/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/f/h21H,20H2
InChI_3D	1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1
AuxInfo	1/1/N:1,2,3,4,15,7,8,18,5,9,10,17,6,16,14,13,11,12,27,21,22,19,20,25,24,23,26/F:m/rA:42cCCCCCCCCCCCCCCCCCCNNNNOOOSClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7d8;d7;s9;;s10;;s5;s8;s12s15;s14;s10d11;s6s12s18;s14;s13s17;d12;d13;d14;s11s16;s16;s1;s2;s3;s4;s7;s8;s15;s15;s16;s17;s18;s18;s21;s21;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;7.2731,.5835,0;9.1479,.9047,0;8.2626,.4393,0;6.83,-.3131,0;8.4313,-.5465,0;3.4848,1.0014,0;5.8443,-.4817,0;2.6183,3.5125,0;2.6039,-.5053,0;9.864,.2067,0;3.4805,-.0073,0;2.6154,2.5125,0;7.5458,-1.0115,0;2.6125,1.5125,0;3.4858,4.01,0;5.2055,.2877,0;4.3535,1.4968,0;5.4974,-1.4196,0;1.7538,4.015,0;9.4213,-.69,0;10.7095,-.3273,0;-.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;10.1737,.5992,0;3.6487,-.4782,0;2.1154,2.514,0;3.1154,2.511,0;3.9181,3.7587,0;3.4873,4.51,0;5.3789,.7566,0;
Duplicates	DB07793_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07793_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07793_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07793_t0.sdf