CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07369_t0 (6805)

Formula C₂₃H₂₂ClN₃O₃S

MW 455.96

InChIKey YMJLSOJLEXWATP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 3.488

PSA 90.98

MR 125.589

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.03164

PM7_Total_Energy_ev -5007.77718

PM7_Electronic_Energy_ev -45943.63461

PM7_Dipole_Debye 2.72108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.55

PM7_LUMO_Energy_ev -2.744

PM7_COSMO_Area_square_ang 384.85

PM7_COSMO_Volue_cubic_ang 531.47

PM7_Electron_Affinity_ev 2.744

PM7_Ionization_Energy_ev 8.55

PM7_Energy_Gap_ev 5.806

PM7_Global_Hardness_ev 2.903

PM7_Global_Softness_ev 0.34447123665173957

PM7_Chemical_Potential_ev -5.647

PM7_Electronigativity_ev 5.647

PM7_Back_Donation_Energy_ev -0.72575

PM7_Electrophilicity_ev 5.492354288666896

OPENEYE_Name ~{N}-(3-chlorophenyl)-~{N}-methyl-2-oxo-3-[(3,4,5-trimethyl-1~{H}-pyrrol-2-yl)methyl]indole-5-sulfonamide

SMILES c1cc(cc(c1)Cl)N(C)S(=O)(=O)c2ccc3=NC(=O)C(=c3c2)Cc4c(c(c([nH]4)C)C)C

Canonical_SMILES Clc1cccc(c1)N(S(=O)(=O)c1ccc2=NC(=O)C(=c2c1)Cc1[nH]c(c(c1C)C)C)C

InChI 1/C23H22ClN3O3S/c1-13-14(2)22(25-15(13)3)12-20-19-11-18(8-9-21(19)26-23(20)28)31(29,30)27(4)17-7-5-6-16(24)10-17/h5-11,25H,12H2,1-4H3

InChI_3D 1S/C23H22ClN3O3S/c1-13-14(2)22(25-15(13)3)12-20-19-11-18(8-9-21(19)26-23(20)28)31(29,30)27(4)17-7-5-6-16(24)10-17/h5-11,25H,12H2,1-4H3

AuxInfo 1/0/N:19,20,21,22,1,3,2,11,12,4,13,23,5,6,9,8,7,16,14,15,17,10,18,31,25,24,26,27,28,29,30/E:(29,30)/CRV:31.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2d4;d3s4;d5;d6;;d11;;s13;d14;s11d13;s12s14;s15;s5;s6;s9;;s10s15;d17s18;s9s10;s7s22;d18;;;s16s26d28d29;s8;s1;s2;s3;s4;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;/rC:-.8562,-4.2525,0;-.862,-3.2525,0;-1.7253,-4.7577,0;-2.5971,-3.2576,0;4.2653,-3.5267,0;4.264,-2.5252,0;-1.7281,-2.7525,0;-2.6002,-4.2628,0;3.3139,-3.8344,0;3.3117,-2.2146,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.2858,.5023,0;5.0744,-4.1144,0;5.0729,-1.9373,0;3.0066,-4.786,0;-2.5974,-.5038,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.722,-3.0279,0;-1.7306,-1.0025,0;4.2858,.5024,0;-.3641,-1.3666,0;-1.3666,.3641,0;-.8653,-.5013,0;-3.4647,-4.7653,0;-.4221,-4.5007,0;-.4297,-3.0013,0;-1.7224,-5.2576,0;-3.0301,-3.0076,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;5.3682,-3.7099,0;4.7805,-4.5189,0;5.4789,-4.4083,0;5.3668,-2.3417,0;5.4774,-1.6433,0;4.7789,-1.5328,0;2.5308,-4.6324,0;3.4824,-4.9397,0;2.8529,-5.2618,0;-2.8467,-.9371,0;-3.0307,-.2544,0;-2.348,-.0704,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.222,-3.0294,0;

Duplicates DB07369_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07369_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07369_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07369_t0.sdf

Formula	C₂₃H₂₂ClN₃O₃S
MW	455.96
InChIKey	YMJLSOJLEXWATP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	3.488
PSA	90.98
MR	125.589
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.03164
PM7_Total_Energy_ev	-5007.77718
PM7_Electronic_Energy_ev	-45943.63461
PM7_Dipole_Debye	2.72108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.55
PM7_LUMO_Energy_ev	-2.744
PM7_COSMO_Area_square_ang	384.85
PM7_COSMO_Volue_cubic_ang	531.47
PM7_Electron_Affinity_ev	2.744
PM7_Ionization_Energy_ev	8.55
PM7_Energy_Gap_ev	5.806
PM7_Global_Hardness_ev	2.903
PM7_Global_Softness_ev	0.34447123665173957
PM7_Chemical_Potential_ev	-5.647
PM7_Electronigativity_ev	5.647
PM7_Back_Donation_Energy_ev	-0.72575
PM7_Electrophilicity_ev	5.492354288666896
OPENEYE_Name	~{N}-(3-chlorophenyl)-~{N}-methyl-2-oxo-3-[(3,4,5-trimethyl-1~{H}-pyrrol-2-yl)methyl]indole-5-sulfonamide
SMILES	c1cc(cc(c1)Cl)N(C)S(=O)(=O)c2ccc3=NC(=O)C(=c3c2)Cc4c(c(c([nH]4)C)C)C
Canonical_SMILES	Clc1cccc(c1)N(S(=O)(=O)c1ccc2=NC(=O)C(=c2c1)Cc1[nH]c(c(c1C)C)C)C
InChI	1/C23H22ClN3O3S/c1-13-14(2)22(25-15(13)3)12-20-19-11-18(8-9-21(19)26-23(20)28)31(29,30)27(4)17-7-5-6-16(24)10-17/h5-11,25H,12H2,1-4H3
InChI_3D	1S/C23H22ClN3O3S/c1-13-14(2)22(25-15(13)3)12-20-19-11-18(8-9-21(19)26-23(20)28)31(29,30)27(4)17-7-5-6-16(24)10-17/h5-11,25H,12H2,1-4H3
AuxInfo	1/0/N:19,20,21,22,1,3,2,11,12,4,13,23,5,6,9,8,7,16,14,15,17,10,18,31,25,24,26,27,28,29,30/E:(29,30)/CRV:31.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2d4;d3s4;d5;d6;;d11;;s13;d14;s11d13;s12s14;s15;s5;s6;s9;;s10s15;d17s18;s9s10;s7s22;d18;;;s16s26d28d29;s8;s1;s2;s3;s4;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;/rC:-.8562,-4.2525,0;-.862,-3.2525,0;-1.7253,-4.7577,0;-2.5971,-3.2576,0;4.2653,-3.5267,0;4.264,-2.5252,0;-1.7281,-2.7525,0;-2.6002,-4.2628,0;3.3139,-3.8344,0;3.3117,-2.2146,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.2858,.5023,0;5.0744,-4.1144,0;5.0729,-1.9373,0;3.0066,-4.786,0;-2.5974,-.5038,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.722,-3.0279,0;-1.7306,-1.0025,0;4.2858,.5024,0;-.3641,-1.3666,0;-1.3666,.3641,0;-.8653,-.5013,0;-3.4647,-4.7653,0;-.4221,-4.5007,0;-.4297,-3.0013,0;-1.7224,-5.2576,0;-3.0301,-3.0076,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;5.3682,-3.7099,0;4.7805,-4.5189,0;5.4789,-4.4083,0;5.3668,-2.3417,0;5.4774,-1.6433,0;4.7789,-1.5328,0;2.5308,-4.6324,0;3.4824,-4.9397,0;2.8529,-5.2618,0;-2.8467,-.9371,0;-3.0307,-.2544,0;-2.348,-.0704,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.222,-3.0294,0;
Duplicates	DB07369_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07369_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07369_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07369_t0.sdf