CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102020_t0 (2178)

Formula C₂₃H₁₇Cl₂N₃O₄

MW 470.31

InChIKey HGNNCCDNQVJZKO-NVVVNYRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 4.043

PSA 94.8

MR 126.855

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.07855

PM7_Total_Energy_ev -5325.92423

PM7_Electronic_Energy_ev -43965.89596

PM7_Dipole_Debye 7.67368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -1.437

PM7_COSMO_Area_square_ang 432.12

PM7_COSMO_Volue_cubic_ang 516.09

PM7_Electron_Affinity_ev 1.437

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 7.247

PM7_Global_Hardness_ev 3.6235

PM7_Global_Softness_ev 0.27597626604112047

PM7_Chemical_Potential_ev -5.0605

PM7_Electronigativity_ev 5.0605

PM7_Back_Donation_Energy_ev -0.905875

PM7_Electrophilicity_ev 3.5336912170553334

OPENEYE_Name 4-[[6-[(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)carbamoyl]-3-methyl-indol-1-yl]methyl]benzoic acid

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

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

InChI 1/C23H17Cl2N3O4/c1-13-9-27(10-14-2-4-15(5-3-14)23(30)31)20-8-16(6-7-17(13)20)22(29)26-21-18(24)11-28(32)12-19(21)25/h2-9,11-12H,10H2,1H3,(H,26,29)(H,30,31)/f/h26,30H

InChI_3D 1S/C23H23Cl2N3O4/c1-13-9-27(10-14-2-4-15(5-3-14)23(30)31)20-8-16(6-7-17(13)20)22(29)26-21-18(24)11-28(32)12-19(21)25/h2-9,18-19,21,32H,10-12H2,1H3,(H,26,29)(H,30,31)/t18-,19?,21?/m1/s1

AuxInfo 1/1/N:22,5,6,3,4,2,1,7,8,23,9,10,15,14,12,13,11,18,19,16,17,20,21,31,32,26,24,25,28,29,30,27/E:(2,3)(4,5)(11,12)(18,19)(24,25)(30,31)/F:22,5,6,3,4,2,1,7,8,23,9,10,15,14,12,13,11,18,19,16,17,20,21,31,32,26,24,25,28,30,29,27/E:(2,3)(4,5)(11,12)(18,19)(24,25)/CRV:28.5/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOClClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;s1;s3d4;s2d7;s5d6;d8s11;s7d11;;d9s17;s10d17;s13;s12;s15;s14;s8s16s23;s9d10;s17s20;s25;d20;d21;s21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s26;s30;/rC:.868,-.4978,0;;4.6044,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;3.2858,.5023,0;-4.3347,1.4931,0;-3.4716,2.9982,0;1.736,-.0012,0;3.933,5.131,0;0,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;1.736,1.0058,0;-2.5995,1.4981,0;-3.4627,.993,0;-2.5996,2.4982,0;-.8675,1.5032,0;4.242,6.0821,0;3.0028,-1.2636,0;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;5.2202,6.29,0;3.5729,6.8252,0;-3.4582,-.0069,0;-1.7343,2.9995,0;.8677,-.9978,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;.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;3.4783,2.1135,0;2.5273,2.4225,0;-1.7306,.5007,0;3.7274,7.3008,0;

Duplicates CHEMBL102020_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102020_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102020_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102020_t0.sdf

Formula	C₂₃H₁₇Cl₂N₃O₄
MW	470.31
InChIKey	HGNNCCDNQVJZKO-NVVVNYRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	4.043
PSA	94.8
MR	126.855
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.07855
PM7_Total_Energy_ev	-5325.92423
PM7_Electronic_Energy_ev	-43965.89596
PM7_Dipole_Debye	7.67368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-1.437
PM7_COSMO_Area_square_ang	432.12
PM7_COSMO_Volue_cubic_ang	516.09
PM7_Electron_Affinity_ev	1.437
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	7.247
PM7_Global_Hardness_ev	3.6235
PM7_Global_Softness_ev	0.27597626604112047
PM7_Chemical_Potential_ev	-5.0605
PM7_Electronigativity_ev	5.0605
PM7_Back_Donation_Energy_ev	-0.905875
PM7_Electrophilicity_ev	3.5336912170553334
OPENEYE_Name	4-[[6-[(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)carbamoyl]-3-methyl-indol-1-yl]methyl]benzoic acid
SMILES	c1cc(cc2c1c(cn2Cc3ccc(cc3)C(=O)O)C)C(=O)Nc4c(c[n+](cc4Cl)[O-])Cl
Canonical_SMILES	ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc2c(c1)n(Cc1ccc(cc1)C(=O)O)cc2C
InChI	1/C23H17Cl2N3O4/c1-13-9-27(10-14-2-4-15(5-3-14)23(30)31)20-8-16(6-7-17(13)20)22(29)26-21-18(24)11-28(32)12-19(21)25/h2-9,11-12H,10H2,1H3,(H,26,29)(H,30,31)/f/h26,30H
InChI_3D	1S/C23H23Cl2N3O4/c1-13-9-27(10-14-2-4-15(5-3-14)23(30)31)20-8-16(6-7-17(13)20)22(29)26-21-18(24)11-28(32)12-19(21)25/h2-9,18-19,21,32H,10-12H2,1H3,(H,26,29)(H,30,31)/t18-,19?,21?/m1/s1
AuxInfo	1/1/N:22,5,6,3,4,2,1,7,8,23,9,10,15,14,12,13,11,18,19,16,17,20,21,31,32,26,24,25,28,29,30,27/E:(2,3)(4,5)(11,12)(18,19)(24,25)(30,31)/F:22,5,6,3,4,2,1,7,8,23,9,10,15,14,12,13,11,18,19,16,17,20,21,31,32,26,24,25,28,30,29,27/E:(2,3)(4,5)(11,12)(18,19)(24,25)/CRV:28.5/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOClClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;s1;s3d4;s2d7;s5d6;d8s11;s7d11;;d9s17;s10d17;s13;s12;s15;s14;s8s16s23;s9d10;s17s20;s25;d20;d21;s21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s26;s30;/rC:.868,-.4978,0;;4.6044,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;3.2858,.5023,0;-4.3347,1.4931,0;-3.4716,2.9982,0;1.736,-.0012,0;3.933,5.131,0;0,1.0058,0;3.3118,3.219,0;2.6938,-.3125,0;1.736,1.0058,0;-2.5995,1.4981,0;-3.4627,.993,0;-2.5996,2.4982,0;-.8675,1.5032,0;4.242,6.0821,0;3.0028,-1.2636,0;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;5.2202,6.29,0;3.5729,6.8252,0;-3.4582,-.0069,0;-1.7343,2.9995,0;.8677,-.9978,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;.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;3.4783,2.1135,0;2.5273,2.4225,0;-1.7306,.5007,0;3.7274,7.3008,0;
Duplicates	CHEMBL102020_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102020_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102020_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102020_t0.sdf