CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101368_t0 (1448)

Formula C₂₃H₁₉Cl₂N₃O₄S

MW 504.39

InChIKey JTOAFEMFMSGNAF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.53

logP 4.8291

PSA 100.02

MR 132.99

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.80976

PM7_Total_Energy_ev -5529.39739

PM7_Electronic_Energy_ev -47158.28113

PM7_Dipole_Debye 6.77325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -1.529

PM7_COSMO_Area_square_ang 455.1

PM7_COSMO_Volue_cubic_ang 547.22

PM7_Electron_Affinity_ev 1.529

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -5.145

PM7_Electronigativity_ev 5.145

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 3.6602634126106195

OPENEYE_Name ~{N}-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-3-methyl-1-[(4-methylsulfonylphenyl)methyl]indole-6-carboxamide

SMILES c1cc(cc2c1c(cn2Cc3ccc(cc3)S(=O)(=O)C)C)C(=O)Nc4c(c[n+](cc4Cl)[O-])Cl

Canonical_SMILES ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc2c(c1)n(Cc1ccc(cc1)S(=O)(=O)C)cc2C

InChI 1/C23H19Cl2N3O4S/c1-14-10-27(11-15-3-6-17(7-4-15)33(2,31)32)21-9-16(5-8-18(14)21)23(29)26-22-19(24)12-28(30)13-20(22)25/h3-10,12-13H,11H2,1-2H3,(H,26,29)/f/h26H

InChI_3D 1S/C23H25Cl2N3O4S/c1-14-10-27(11-15-3-6-17(7-4-15)33(2,31)32)21-9-16(5-8-18(14)21)23(29)26-22-19(24)12-28(30)13-20(22)25/h3-10,19-20,22,30H,11-13H2,1-2H3,(H,26,29)/t19-,20?,22?/m1/s1

AuxInfo 1/1/N:21,22,3,4,2,5,6,1,7,8,23,9,10,14,13,12,17,11,18,19,15,16,20,32,33,26,24,25,28,27,29,30,31/E:(3,4)(6,7)(12,13)(19,20)(24,25)(31,32)/F:m/E:m/CRV:28.5,33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOSClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;s1;s2d7;s3d4;d8s11;s7d11;;s5d6;d9s16;s10d16;s12;s14;;s13;s8s15s23;s9d10;s16s20;s25;d20;;;s17s22d29d30;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:.868,-.4978,0;;2.6405,3.9602,0;4.2906,3.4241,0;2.9511,4.9162,0;4.6012,4.3801,0;.868,1.5138,0;3.2858,.5023,0;-4.3347,1.4931,0;-3.4716,2.9982,0;1.736,-.0012,0;0,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;1.736,1.0058,0;-2.5995,1.4981,0;3.933,5.131,0;-3.4627,.993,0;-2.5996,2.4982,0;-.8675,1.5032,0;3.0028,-1.2636,0;4.551,7.0332,0;3.0028,2.268,0;2.6938,1.3169,0;-4.3436,2.4982,0;-1.732,1.0007,0;-5.2111,2.9956,0;-.8705,2.5032,0;3.291,6.3911,0;5.1931,5.7731,0;4.242,6.0821,0;-3.4582,-.0069,0;-1.7343,2.9995,0;.8677,-.9978,0;-.4327,-.2506,0;2.1516,3.8556,0;4.6246,3.0521,0;2.6154,5.2868,0;5.0906,4.4826,0;.868,2.0138,0;3.7858,.5023,0;-4.7662,1.2405,0;-3.4716,3.4982,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;4.0755,7.1877,0;5.0266,6.8786,0;4.7055,7.5087,0;3.4783,2.1135,0;2.5273,2.4225,0;-1.7306,.5007,0;

Duplicates CHEMBL101368_t0;CHEMBL101368_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101368_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101368_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101368_t0.sdf

Formula	C₂₃H₁₉Cl₂N₃O₄S
MW	504.39
InChIKey	JTOAFEMFMSGNAF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.53
logP	4.8291
PSA	100.02
MR	132.99
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.80976
PM7_Total_Energy_ev	-5529.39739
PM7_Electronic_Energy_ev	-47158.28113
PM7_Dipole_Debye	6.77325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-1.529
PM7_COSMO_Area_square_ang	455.1
PM7_COSMO_Volue_cubic_ang	547.22
PM7_Electron_Affinity_ev	1.529
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-5.145
PM7_Electronigativity_ev	5.145
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	3.6602634126106195
OPENEYE_Name	~{N}-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-3-methyl-1-[(4-methylsulfonylphenyl)methyl]indole-6-carboxamide
SMILES	c1cc(cc2c1c(cn2Cc3ccc(cc3)S(=O)(=O)C)C)C(=O)Nc4c(c[n+](cc4Cl)[O-])Cl
Canonical_SMILES	ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc2c(c1)n(Cc1ccc(cc1)S(=O)(=O)C)cc2C
InChI	1/C23H19Cl2N3O4S/c1-14-10-27(11-15-3-6-17(7-4-15)33(2,31)32)21-9-16(5-8-18(14)21)23(29)26-22-19(24)12-28(30)13-20(22)25/h3-10,12-13H,11H2,1-2H3,(H,26,29)/f/h26H
InChI_3D	1S/C23H25Cl2N3O4S/c1-14-10-27(11-15-3-6-17(7-4-15)33(2,31)32)21-9-16(5-8-18(14)21)23(29)26-22-19(24)12-28(30)13-20(22)25/h3-10,19-20,22,30H,11-13H2,1-2H3,(H,26,29)/t19-,20?,22?/m1/s1
AuxInfo	1/1/N:21,22,3,4,2,5,6,1,7,8,23,9,10,14,13,12,17,11,18,19,15,16,20,32,33,26,24,25,28,27,29,30,31/E:(3,4)(6,7)(12,13)(19,20)(24,25)(31,32)/F:m/E:m/CRV:28.5,33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOSClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;s1;s2d7;s3d4;d8s11;s7d11;;s5d6;d9s16;s10d16;s12;s14;;s13;s8s15s23;s9d10;s16s20;s25;d20;;;s17s22d29d30;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s26;/rC:.868,-.4978,0;;2.6405,3.9602,0;4.2906,3.4241,0;2.9511,4.9162,0;4.6012,4.3801,0;.868,1.5138,0;3.2858,.5023,0;-4.3347,1.4931,0;-3.4716,2.9982,0;1.736,-.0012,0;0,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;1.736,1.0058,0;-2.5995,1.4981,0;3.933,5.131,0;-3.4627,.993,0;-2.5996,2.4982,0;-.8675,1.5032,0;3.0028,-1.2636,0;4.551,7.0332,0;3.0028,2.268,0;2.6938,1.3169,0;-4.3436,2.4982,0;-1.732,1.0007,0;-5.2111,2.9956,0;-.8705,2.5032,0;3.291,6.3911,0;5.1931,5.7731,0;4.242,6.0821,0;-3.4582,-.0069,0;-1.7343,2.9995,0;.8677,-.9978,0;-.4327,-.2506,0;2.1516,3.8556,0;4.6246,3.0521,0;2.6154,5.2868,0;5.0906,4.4826,0;.868,2.0138,0;3.7858,.5023,0;-4.7662,1.2405,0;-3.4716,3.4982,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;4.0755,7.1877,0;5.0266,6.8786,0;4.7055,7.5087,0;3.4783,2.1135,0;2.5273,2.4225,0;-1.7306,.5007,0;
Duplicates	CHEMBL101368_t0;CHEMBL101368_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101368_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101368_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101368_t0.sdf