CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07793_t1 (7274)

Formula C₁₈H₁₅ClN₄O₃S

MW 402.85

InChIKey JSCXHVHCAOFKCE-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 1.44

logP 2.6489

PSA 133.92

MR 106.278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.54635

PM7_Total_Energy_ev -4487.17964

PM7_Electronic_Energy_ev -34299.73446

PM7_Dipole_Debye 1.83007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 377.67

PM7_COSMO_Volue_cubic_ang 430.03

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 7.287

PM7_Global_Hardness_ev 3.6435

PM7_Global_Softness_ev 0.2744613695622341

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -0.910875

PM7_Electrophilicity_ev 3.5491025456292027

OPENEYE_Name (~{N}~{E},2~{S})-~{N}-[1-(2-amino-2-oxo-ethyl)-2-oxo-4~{H}-quinolin-3-ylidene]-2-chloro-3,6-dihydro-2~{H}-thieno[2,3-b]pyrrole-5-carboxamide

SMILES c1ccc2c(c1)CC(=NC(=O)c3cc4c([nH]3)SC(C4)Cl)C(=O)N2CC(=O)N

Canonical_SMILES NC(=O)CN1C(=O)/C(=N/C(=O)c2cc3c([nH]2)S[C@H](C3)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/h1-4,6,14,22H,5,7-8H2,(H2,20,24)/f/h20H2

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/h1-4,6,14,22H,5,7-8H2,(H2,20,24)/b21-12+/t14-/m1/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;;;s7s8;d7;d9;;s10;;s5;s8;s12s15;s14;s10s11;s6s12s18;s14;s13w17;d12;d13;d14;s11s16;s16;s1;s2;s3;s4;s7;s8;s8;s15;s15;s16;s18;s18;s19;s21;s21;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;6.1747,-1.5171,0;7.8163,-2.4779,0;7.1517,-1.7305,0;6.0757,-.5219,0;7.6567,-.8673,0;3.4848,1.0014,0;5.2125,-.017,0;2.6183,3.5125,0;2.6039,-.5053,0;8.7324,-2.0767,0;3.4805,-.0073,0;2.6154,2.5125,0;6.9916,-.1202,0;2.6125,1.5125,0;3.4858,4.01,0;4.3437,-.5122,0;4.3535,1.4968,0;5.2181,.983,0;1.7538,4.015,0;8.6338,-1.0816,0;9.7118,-1.8747,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.8012,-1.8496,0;8.0637,-2.9124,0;7.41,-2.7693,0;2.923,-.8903,0;2.2806,-.8867,0;8.884,-2.5532,0;2.1154,2.514,0;3.1154,2.511,0;7.0983,.3682,0;3.9181,3.7587,0;3.4873,4.51,0;

Duplicates DB07793_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07793_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07793_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07793_t1.sdf

Formula	C₁₈H₁₅ClN₄O₃S
MW	402.85
InChIKey	JSCXHVHCAOFKCE-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	1.44
logP	2.6489
PSA	133.92
MR	106.278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.54635
PM7_Total_Energy_ev	-4487.17964
PM7_Electronic_Energy_ev	-34299.73446
PM7_Dipole_Debye	1.83007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	377.67
PM7_COSMO_Volue_cubic_ang	430.03
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	7.287
PM7_Global_Hardness_ev	3.6435
PM7_Global_Softness_ev	0.2744613695622341
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-0.910875
PM7_Electrophilicity_ev	3.5491025456292027
OPENEYE_Name	(~{N}~{E},2~{S})-~{N}-[1-(2-amino-2-oxo-ethyl)-2-oxo-4~{H}-quinolin-3-ylidene]-2-chloro-3,6-dihydro-2~{H}-thieno[2,3-b]pyrrole-5-carboxamide
SMILES	c1ccc2c(c1)CC(=NC(=O)c3cc4c([nH]3)SC(C4)Cl)C(=O)N2CC(=O)N
Canonical_SMILES	NC(=O)CN1C(=O)/C(=N/C(=O)c2cc3c([nH]2)S[C@H](C3)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/h1-4,6,14,22H,5,7-8H2,(H2,20,24)/f/h20H2
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/h1-4,6,14,22H,5,7-8H2,(H2,20,24)/b21-12+/t14-/m1/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;;;s7s8;d7;d9;;s10;;s5;s8;s12s15;s14;s10s11;s6s12s18;s14;s13w17;d12;d13;d14;s11s16;s16;s1;s2;s3;s4;s7;s8;s8;s15;s15;s16;s18;s18;s19;s21;s21;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;6.1747,-1.5171,0;7.8163,-2.4779,0;7.1517,-1.7305,0;6.0757,-.5219,0;7.6567,-.8673,0;3.4848,1.0014,0;5.2125,-.017,0;2.6183,3.5125,0;2.6039,-.5053,0;8.7324,-2.0767,0;3.4805,-.0073,0;2.6154,2.5125,0;6.9916,-.1202,0;2.6125,1.5125,0;3.4858,4.01,0;4.3437,-.5122,0;4.3535,1.4968,0;5.2181,.983,0;1.7538,4.015,0;8.6338,-1.0816,0;9.7118,-1.8747,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;5.8012,-1.8496,0;8.0637,-2.9124,0;7.41,-2.7693,0;2.923,-.8903,0;2.2806,-.8867,0;8.884,-2.5532,0;2.1154,2.514,0;3.1154,2.511,0;7.0983,.3682,0;3.9181,3.7587,0;3.4873,4.51,0;
Duplicates	DB07793_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07793_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07793_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07793_t1.sdf