CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103007_t0 (3117)

Formula C₂₂H₁₆Cl₃N₃O₂

MW 460.75

InChIKey SCIDSYICJROITB-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.04

logP 4.9982

PSA 57.5

MR 124.906

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.05041

PM7_Total_Energy_ev -4865.6417

PM7_Electronic_Energy_ev -39691.23093

PM7_Dipole_Debye 7.96146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -1.413

PM7_COSMO_Area_square_ang 419.75

PM7_COSMO_Volue_cubic_ang 502.3

PM7_Electron_Affinity_ev 1.413

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 7.225

PM7_Global_Hardness_ev 3.6125

PM7_Global_Softness_ev 0.2768166089965398

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -0.903125

PM7_Electrophilicity_ev 3.4955917301038064

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

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

Canonical_SMILES ClC1CN(O)CC(C1NC(=O)c1ccc2c(c1)n(cc2C)Cc1ccc(cc1)Cl)Cl

InChI 1/C22H16Cl3N3O2/c1-13-9-27(10-14-2-5-16(23)6-3-14)20-8-15(4-7-17(13)20)22(29)26-21-18(24)11-28(30)12-19(21)25/h2-9,11-12H,10H2,1H3,(H,26,29)/f/h26H

InChI_3D 1S/C22H22Cl3N3O2/c1-13-9-27(10-14-2-5-16(23)6-3-14)20-8-15(4-7-17(13)20)22(29)26-21-18(24)11-28(30)12-19(21)25/h2-9,18-19,21,30H,10-12H2,1H3,(H,26,29)/t18-,19?,21?/m1/s1

AuxInfo 1/1/N:21,3,4,2,5,6,1,7,8,22,9,10,14,13,12,17,11,18,19,15,16,20,28,29,30,25,23,24,27,26/E:(2,3)(5,6)(11,12)(18,19)(24,25)/F:m/E:m/CRV:28.5/rA:46nCCCCCCCCCCCCCCCCCCCCCCNN+NO-OClClClHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;s1;s2d7;s3d4;d8s11;s7d11;;s5d6;d9s16;s10d16;s12;s14;s13;s8s15s22;s9d10;s16s20;s24;d20;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s25;/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;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;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;3.4783,2.1135,0;2.5273,2.4225,0;-1.7306,.5007,0;

Duplicates CHEMBL103007_t0;CHEMBL103007_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103007_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103007_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103007_t0.sdf

Formula	C₂₂H₁₆Cl₃N₃O₂
MW	460.75
InChIKey	SCIDSYICJROITB-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.04
logP	4.9982
PSA	57.5
MR	124.906
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.05041
PM7_Total_Energy_ev	-4865.6417
PM7_Electronic_Energy_ev	-39691.23093
PM7_Dipole_Debye	7.96146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-1.413
PM7_COSMO_Area_square_ang	419.75
PM7_COSMO_Volue_cubic_ang	502.3
PM7_Electron_Affinity_ev	1.413
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	7.225
PM7_Global_Hardness_ev	3.6125
PM7_Global_Softness_ev	0.2768166089965398
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-0.903125
PM7_Electrophilicity_ev	3.4955917301038064
OPENEYE_Name	1-[(4-chlorophenyl)methyl]-~{N}-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-3-methyl-indole-6-carboxamide
SMILES	c1cc(cc2c1c(cn2Cc3ccc(cc3)Cl)C)C(=O)Nc4c(c[n+](cc4Cl)[O-])Cl
Canonical_SMILES	ClC1CN(O)CC(C1NC(=O)c1ccc2c(c1)n(cc2C)Cc1ccc(cc1)Cl)Cl
InChI	1/C22H16Cl3N3O2/c1-13-9-27(10-14-2-5-16(23)6-3-14)20-8-15(4-7-17(13)20)22(29)26-21-18(24)11-28(30)12-19(21)25/h2-9,11-12H,10H2,1H3,(H,26,29)/f/h26H
InChI_3D	1S/C22H22Cl3N3O2/c1-13-9-27(10-14-2-5-16(23)6-3-14)20-8-15(4-7-17(13)20)22(29)26-21-18(24)11-28(30)12-19(21)25/h2-9,18-19,21,30H,10-12H2,1H3,(H,26,29)/t18-,19?,21?/m1/s1
AuxInfo	1/1/N:21,3,4,2,5,6,1,7,8,22,9,10,14,13,12,17,11,18,19,15,16,20,28,29,30,25,23,24,27,26/E:(2,3)(5,6)(11,12)(18,19)(24,25)/F:m/E:m/CRV:28.5/rA:46nCCCCCCCCCCCCCCCCCCCCCCNN+NO-OClClClHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;s1;s2d7;s3d4;d8s11;s7d11;;s5d6;d9s16;s10d16;s12;s14;s13;s8s15s22;s9d10;s16s20;s24;d20;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s25;/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;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;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;3.4783,2.1135,0;2.5273,2.4225,0;-1.7306,.5007,0;
Duplicates	CHEMBL103007_t0;CHEMBL103007_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103007_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103007_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103007_t0.sdf