CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07369_t1 (6806)

Formula C₂₃H₂₂ClN₃O₃S

MW 455.96

InChIKey TWMNFPACAJZTDE-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 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.21

logP 4.6168

PSA 97.57

MR 126.41

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.52364

PM7_Total_Energy_ev -5008.33229

PM7_Electronic_Energy_ev -44527.85

PM7_Dipole_Debye 5.71368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.469

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 410.63

PM7_COSMO_Volue_cubic_ang 523.33

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 7.469

PM7_Energy_Gap_ev 6.682

PM7_Global_Hardness_ev 3.341

PM7_Global_Softness_ev 0.29931158335827596

PM7_Chemical_Potential_ev -4.128

PM7_Electronigativity_ev 4.128

PM7_Back_Donation_Energy_ev -0.83525

PM7_Electrophilicity_ev 2.550192158036516

OPENEYE_Name ~{N}-(3-chlorophenyl)-3-[(~{Z})-(3,4-dimethyl-5-methylene-pyrrol-2-ylidene)methyl]-2-hydroxy-~{N}-methyl-1~{H}-indole-5-sulfonamide

SMILES c1cc(cc(c1)Cl)N(C)S(=O)(=O)c2ccc3c(c2)c(c([nH]3)O)C=c4c(c(c(=C)[nH]4)C)C

Canonical_SMILES Clc1cccc(c1)N(S(=O)(=O)c1ccc2c(c1)c(/C=c/1[nH]c(=C)c(c1C)C)c([nH]2)O)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/h5-12,25-26,28H,3H2,1-2,4H3

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/h5-12,25-26,28H,3H2,1-2,4H3/b22-12-

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;;;d5;s2d4;d3s4;s5;s6;;d11;;s13;s14;s11d13;s12d14;d15;s5;s6;d9;;w10s15;s17s18;s9s10;s7s22;s18;;;s16s26d28d29;s8;s1;s2;s3;s4;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s22;s23;s24;s25;s27;/rC:-.8562,-4.2525,0;-.862,-3.2525,0;-1.7253,-4.7577,0;-2.5971,-3.2576,0;6.1189,-2.4388,0;5.1228,-2.5421,0;-1.7281,-2.7525,0;-2.6002,-4.2628,0;6.3257,-1.4605,0;4.7145,-1.6275,0;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;6.788,-3.1821,0;4.6226,-3.408,0;7.24,-1.0555,0;-2.5974,-.5038,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.4618,-.9561,0;-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;6.4163,-3.5166,0;7.1596,-2.8476,0;7.1225,-3.5537,0;5.0555,-3.6581,0;4.3725,-3.8409,0;4.1896,-3.1579,0;7.6439,-1.3501,0;7.2932,-.5583,0;-2.8467,-.9371,0;-3.0307,-.2544,0;-2.348,-.0704,0;2.6682,-1.6351,0;2.8483,1.7924,0;5.411,-.4587,0;4.5358,.9354,0;

Duplicates DB07369_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07369_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07369_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07369_t1.sdf

Formula	C₂₃H₂₂ClN₃O₃S
MW	455.96
InChIKey	TWMNFPACAJZTDE-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	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.21
logP	4.6168
PSA	97.57
MR	126.41
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.52364
PM7_Total_Energy_ev	-5008.33229
PM7_Electronic_Energy_ev	-44527.85
PM7_Dipole_Debye	5.71368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.469
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	410.63
PM7_COSMO_Volue_cubic_ang	523.33
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	7.469
PM7_Energy_Gap_ev	6.682
PM7_Global_Hardness_ev	3.341
PM7_Global_Softness_ev	0.29931158335827596
PM7_Chemical_Potential_ev	-4.128
PM7_Electronigativity_ev	4.128
PM7_Back_Donation_Energy_ev	-0.83525
PM7_Electrophilicity_ev	2.550192158036516
OPENEYE_Name	~{N}-(3-chlorophenyl)-3-[(~{Z})-(3,4-dimethyl-5-methylene-pyrrol-2-ylidene)methyl]-2-hydroxy-~{N}-methyl-1~{H}-indole-5-sulfonamide
SMILES	c1cc(cc(c1)Cl)N(C)S(=O)(=O)c2ccc3c(c2)c(c([nH]3)O)C=c4c(c(c(=C)[nH]4)C)C
Canonical_SMILES	Clc1cccc(c1)N(S(=O)(=O)c1ccc2c(c1)c(/C=c/1[nH]c(=C)c(c1C)C)c([nH]2)O)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/h5-12,25-26,28H,3H2,1-2,4H3
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/h5-12,25-26,28H,3H2,1-2,4H3/b22-12-
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;;;d5;s2d4;d3s4;s5;s6;;d11;;s13;s14;s11d13;s12d14;d15;s5;s6;d9;;w10s15;s17s18;s9s10;s7s22;s18;;;s16s26d28d29;s8;s1;s2;s3;s4;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s22;s23;s24;s25;s27;/rC:-.8562,-4.2525,0;-.862,-3.2525,0;-1.7253,-4.7577,0;-2.5971,-3.2576,0;6.1189,-2.4388,0;5.1228,-2.5421,0;-1.7281,-2.7525,0;-2.6002,-4.2628,0;6.3257,-1.4605,0;4.7145,-1.6275,0;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;6.788,-3.1821,0;4.6226,-3.408,0;7.24,-1.0555,0;-2.5974,-.5038,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.4618,-.9561,0;-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;6.4163,-3.5166,0;7.1596,-2.8476,0;7.1225,-3.5537,0;5.0555,-3.6581,0;4.3725,-3.8409,0;4.1896,-3.1579,0;7.6439,-1.3501,0;7.2932,-.5583,0;-2.8467,-.9371,0;-3.0307,-.2544,0;-2.348,-.0704,0;2.6682,-1.6351,0;2.8483,1.7924,0;5.411,-.4587,0;4.5358,.9354,0;
Duplicates	DB07369_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07369_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07369_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07369_t1.sdf