CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102741_t0 (2863)

Formula C₂₂H₁₇Cl₂N₃O₂

MW 426.3

InChIKey GTAREIVODMENMP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

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 5.42

logP 4.3448

PSA 57.5

MR 119.896

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.9985

PM7_Total_Energy_ev -4612.10972

PM7_Electronic_Energy_ev -37526.37977

PM7_Dipole_Debye 7.3374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.53

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 400.11

PM7_COSMO_Volue_cubic_ang 478.88

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 8.53

PM7_Energy_Gap_ev 7.153

PM7_Global_Hardness_ev 3.5765

PM7_Global_Softness_ev 0.2796029637914162

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -0.894125

PM7_Electrophilicity_ev 3.430331644065427

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

SMILES c1ccc(cc1)Cn2cc(c3c2cc(cc3)C(=O)Nc4c(c[n+](cc4Cl)[O-])Cl)C

Canonical_SMILES ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc2c(c1)n(Cc1ccccc1)cc2C

InChI 1/C22H17Cl2N3O2/c1-14-10-26(11-15-5-3-2-4-6-15)20-9-16(7-8-17(14)20)22(28)25-21-18(23)12-27(29)13-19(21)24/h2-10,12-13H,11H2,1H3,(H,25,28)/f/h25H

InChI_3D 1S/C22H23Cl2N3O2/c1-14-10-26(11-15-5-3-2-4-6-15)20-9-16(7-8-17(14)20)22(28)25-21-18(23)12-27(29)13-19(21)24/h2-10,18-19,21,29H,11-13H2,1H3,(H,25,28)/t18-,19?,21?/m1/s1

AuxInfo 1/1/N:21,1,2,3,6,7,5,4,8,9,22,10,11,15,14,13,12,18,19,16,17,20,28,29,25,23,24,27,26/E:(3,4)(5,6)(12,13)(18,19)(23,24)/F:m/E:m/CRV:27.5/rA:46nCCCCCCCCCCCCCCCCCCCCCCNN+NO-OClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;s4;s5d8;d6s7;d9s12;s8d12;;d10s17;s11d17;s13;s15;s14;s9s16s22;s10d11;s17s20;s24;d20;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s25;/rC:3.933,5.131,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,-.4978,0;;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;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;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;-3.4582,-.0069,0;-1.7343,2.9995,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;.8677,-.9978,0;-.4327,-.2506,0;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;

Duplicates CHEMBL102741_t0;CHEMBL102741_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102741_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102741_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102741_t0.sdf

Formula	C₂₂H₁₇Cl₂N₃O₂
MW	426.3
InChIKey	GTAREIVODMENMP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
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	5.42
logP	4.3448
PSA	57.5
MR	119.896
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.9985
PM7_Total_Energy_ev	-4612.10972
PM7_Electronic_Energy_ev	-37526.37977
PM7_Dipole_Debye	7.3374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.53
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	400.11
PM7_COSMO_Volue_cubic_ang	478.88
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	8.53
PM7_Energy_Gap_ev	7.153
PM7_Global_Hardness_ev	3.5765
PM7_Global_Softness_ev	0.2796029637914162
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-0.894125
PM7_Electrophilicity_ev	3.430331644065427
OPENEYE_Name	1-benzyl-~{N}-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-3-methyl-indole-6-carboxamide
SMILES	c1ccc(cc1)Cn2cc(c3c2cc(cc3)C(=O)Nc4c(c[n+](cc4Cl)[O-])Cl)C
Canonical_SMILES	ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc2c(c1)n(Cc1ccccc1)cc2C
InChI	1/C22H17Cl2N3O2/c1-14-10-26(11-15-5-3-2-4-6-15)20-9-16(7-8-17(14)20)22(28)25-21-18(23)12-27(29)13-19(21)24/h2-10,12-13H,11H2,1H3,(H,25,28)/f/h25H
InChI_3D	1S/C22H23Cl2N3O2/c1-14-10-26(11-15-5-3-2-4-6-15)20-9-16(7-8-17(14)20)22(28)25-21-18(23)12-27(29)13-19(21)24/h2-10,18-19,21,29H,11-13H2,1H3,(H,25,28)/t18-,19?,21?/m1/s1
AuxInfo	1/1/N:21,1,2,3,6,7,5,4,8,9,22,10,11,15,14,13,12,18,19,16,17,20,28,29,25,23,24,27,26/E:(3,4)(5,6)(12,13)(18,19)(23,24)/F:m/E:m/CRV:27.5/rA:46nCCCCCCCCCCCCCCCCCCCCCCNN+NO-OClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;s4;s5d8;d6s7;d9s12;s8d12;;d10s17;s11d17;s13;s15;s14;s9s16s22;s10d11;s17s20;s24;d20;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s25;/rC:3.933,5.131,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,-.4978,0;;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;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;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;-3.4582,-.0069,0;-1.7343,2.9995,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;.8677,-.9978,0;-.4327,-.2506,0;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;
Duplicates	CHEMBL102741_t0;CHEMBL102741_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102741_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102741_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102741_t0.sdf