CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102635_t0 (2777)

Formula C₂₃H₂₅Cl₂N₃O₂

MW 446.38

InChIKey XBELIXRJJBCGOR-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

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 6.48

logP 5.2669

PSA 57.5

MR 126.944

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.60301

PM7_Total_Energy_ev -4844.15904

PM7_Electronic_Energy_ev -41784.05091

PM7_Dipole_Debye 7.40473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -1.405

PM7_COSMO_Area_square_ang 431.12

PM7_COSMO_Volue_cubic_ang 529.23

PM7_Electron_Affinity_ev 1.405

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 7.113

PM7_Global_Hardness_ev 3.5565

PM7_Global_Softness_ev 0.2811753128075355

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -0.889125

PM7_Electrophilicity_ev 3.4607735484324476

OPENEYE_Name 1-(2-cyclohexylethyl)-~{N}-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-3-methyl-indole-6-carboxamide

SMILES c1cc(cc2c1c(cn2CCC3CCCCC3)C)C(=O)Nc4c(c[n+](cc4Cl)[O-])Cl

Canonical_SMILES ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc2c(c1)n(CCC1CCCCC1)cc2C

InChI 1/C23H25Cl2N3O2/c1-15-12-27(10-9-16-5-3-2-4-6-16)21-11-17(7-8-18(15)21)23(29)26-22-19(24)13-28(30)14-20(22)25/h7-8,11-14,16H,2-6,9-10H2,1H3,(H,26,29)/f/h26H

InChI_3D 1S/C23H31Cl2N3O2/c1-15-12-27(10-9-16-5-3-2-4-6-16)21-11-17(7-8-18(15)21)23(29)26-22-19(24)13-28(30)14-20(22)25/h7-8,11-12,16,19-20,22,30H,2-6,9-10,13-14H2,1H3,(H,26,29)/t19-,20?,22?/m1/s1

AuxInfo 1/1/N:21,15,16,17,18,19,2,1,22,23,3,4,5,6,9,20,8,7,12,13,10,11,14,29,30,26,24,25,28,27/E:(3,4)(5,6)(13,14)(19,20)(24,25)/F:m/E:m/CRV:28.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2d3;d4s7;s3d7;;d5s11;s6d11;s8;;s15;s15;s16;s17;s18s19;s9;s20;s22;s4s10s23;s5d6;s11s14;s25;d14;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:.868,-.4978,0;;.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;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;5.5596,5.9454,0;5.5954,4.946,0;4.6789,6.4192,0;4.7419,4.415,0;3.8254,5.8882,0;3.8526,4.8834,0;3.0028,-1.2636,0;3.3118,3.219,0;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;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;-4.7662,1.2405,0;-3.4716,3.4982,0;5.7155,6.4205,0;6.0546,5.8753,0;6.0845,5.0499,0;5.7823,4.4822,0;4.3454,6.7917,0;4.9882,6.812,0;5.0765,4.0434,0;4.4349,4.0204,0;3.3357,5.7871,0;3.6399,6.3525,0;3.3577,4.9549,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;-1.7306,.5007,0;

Duplicates CHEMBL102635_t0;CHEMBL102635_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102635_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102635_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102635_t0.sdf

Formula	C₂₃H₂₅Cl₂N₃O₂
MW	446.38
InChIKey	XBELIXRJJBCGOR-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
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	6.48
logP	5.2669
PSA	57.5
MR	126.944
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.60301
PM7_Total_Energy_ev	-4844.15904
PM7_Electronic_Energy_ev	-41784.05091
PM7_Dipole_Debye	7.40473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-1.405
PM7_COSMO_Area_square_ang	431.12
PM7_COSMO_Volue_cubic_ang	529.23
PM7_Electron_Affinity_ev	1.405
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	7.113
PM7_Global_Hardness_ev	3.5565
PM7_Global_Softness_ev	0.2811753128075355
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-0.889125
PM7_Electrophilicity_ev	3.4607735484324476
OPENEYE_Name	1-(2-cyclohexylethyl)-~{N}-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-3-methyl-indole-6-carboxamide
SMILES	c1cc(cc2c1c(cn2CCC3CCCCC3)C)C(=O)Nc4c(c[n+](cc4Cl)[O-])Cl
Canonical_SMILES	ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc2c(c1)n(CCC1CCCCC1)cc2C
InChI	1/C23H25Cl2N3O2/c1-15-12-27(10-9-16-5-3-2-4-6-16)21-11-17(7-8-18(15)21)23(29)26-22-19(24)13-28(30)14-20(22)25/h7-8,11-14,16H,2-6,9-10H2,1H3,(H,26,29)/f/h26H
InChI_3D	1S/C23H31Cl2N3O2/c1-15-12-27(10-9-16-5-3-2-4-6-16)21-11-17(7-8-18(15)21)23(29)26-22-19(24)13-28(30)14-20(22)25/h7-8,11-12,16,19-20,22,30H,2-6,9-10,13-14H2,1H3,(H,26,29)/t19-,20?,22?/m1/s1
AuxInfo	1/1/N:21,15,16,17,18,19,2,1,22,23,3,4,5,6,9,20,8,7,12,13,10,11,14,29,30,26,24,25,28,27/E:(3,4)(5,6)(13,14)(19,20)(24,25)/F:m/E:m/CRV:28.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2d3;d4s7;s3d7;;d5s11;s6d11;s8;;s15;s15;s16;s17;s18s19;s9;s20;s22;s4s10s23;s5d6;s11s14;s25;d14;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:.868,-.4978,0;;.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;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;5.5596,5.9454,0;5.5954,4.946,0;4.6789,6.4192,0;4.7419,4.415,0;3.8254,5.8882,0;3.8526,4.8834,0;3.0028,-1.2636,0;3.3118,3.219,0;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;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;-4.7662,1.2405,0;-3.4716,3.4982,0;5.7155,6.4205,0;6.0546,5.8753,0;6.0845,5.0499,0;5.7823,4.4822,0;4.3454,6.7917,0;4.9882,6.812,0;5.0765,4.0434,0;4.4349,4.0204,0;3.3357,5.7871,0;3.6399,6.3525,0;3.3577,4.9549,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;-1.7306,.5007,0;
Duplicates	CHEMBL102635_t0;CHEMBL102635_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102635_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102635_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102635_t0.sdf