CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102310_t0 (2461)

Formula C₂₁H₂₁Cl₂N₃O₂

MW 418.32

InChIKey GRAADZXYCUWZRB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

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 5.77

logP 4.8017

PSA 57.5

MR 117.33

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.25326

PM7_Total_Energy_ev -4544.30077

PM7_Electronic_Energy_ev -37078.60123

PM7_Dipole_Debye 7.69409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -1.399

PM7_COSMO_Area_square_ang 405.46

PM7_COSMO_Volue_cubic_ang 478.29

PM7_Electron_Affinity_ev 1.399

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 7.098

PM7_Global_Hardness_ev 3.549

PM7_Global_Softness_ev 0.2817695125387433

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -0.88725

PM7_Electrophilicity_ev 3.4492397858551707

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

SMILES c1cc(cc2c1c(cn2C3CCCCC3)C)C(=O)Nc4c(c[n+](cc4Cl)[O-])Cl

Canonical_SMILES ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc2c(c1)n(cc2C)C1CCCCC1

InChI 1/C21H21Cl2N3O2/c1-13-10-26(15-5-3-2-4-6-15)19-9-14(7-8-16(13)19)21(27)24-20-17(22)11-25(28)12-18(20)23/h7-12,15H,2-6H2,1H3,(H,24,27)/f/h24H

InChI_3D 1S/C21H27Cl2N3O2/c1-13-10-26(15-5-3-2-4-6-15)19-9-14(7-8-16(13)19)21(27)24-20-17(22)11-25(28)12-18(20)23/h7-10,15,17-18,20,28H,2-6,11-12H2,1H3,(H,24,27)/t17-,18?,20?/m1/s1

AuxInfo 1/1/N:21,15,16,17,18,19,2,1,3,4,5,6,9,8,20,7,12,13,10,11,14,27,28,24,23,22,26,25/E:(3,4)(5,6)(11,12)(17,18)(22,23)/F:m/E:m/CRV:25.5/rA:49nCCCCCCCCCCCCCCCCCCCCCNN+NO-OClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2d3;d4s7;s3d7;;d5s11;s6d11;s8;;s15;s15;s16;s17;s18s19;s9;s4s10s20;s5d6;s11s14;s23;d14;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s24;/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;4.9416,4.0433,0;4.9774,3.0439,0;4.0609,4.517,0;4.1239,2.5129,0;3.2074,3.986,0;3.2346,2.9813,0;3.0028,-1.2636,0;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;5.0975,4.5183,0;5.4366,3.9732,0;5.4665,3.1478,0;5.1642,2.5801,0;3.7274,4.8896,0;4.3702,4.9098,0;4.4585,2.1413,0;3.8169,2.1183,0;2.7177,3.885,0;3.0219,4.4504,0;2.7397,3.0528,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-1.7306,.5007,0;

Duplicates CHEMBL102310_t0;CHEMBL102310_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102310_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102310_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102310_t0.sdf

Formula	C₂₁H₂₁Cl₂N₃O₂
MW	418.32
InChIKey	GRAADZXYCUWZRB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
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	5.77
logP	4.8017
PSA	57.5
MR	117.33
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.25326
PM7_Total_Energy_ev	-4544.30077
PM7_Electronic_Energy_ev	-37078.60123
PM7_Dipole_Debye	7.69409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-1.399
PM7_COSMO_Area_square_ang	405.46
PM7_COSMO_Volue_cubic_ang	478.29
PM7_Electron_Affinity_ev	1.399
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	7.098
PM7_Global_Hardness_ev	3.549
PM7_Global_Softness_ev	0.2817695125387433
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-0.88725
PM7_Electrophilicity_ev	3.4492397858551707
OPENEYE_Name	1-cyclohexyl-~{N}-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-3-methyl-indole-6-carboxamide
SMILES	c1cc(cc2c1c(cn2C3CCCCC3)C)C(=O)Nc4c(c[n+](cc4Cl)[O-])Cl
Canonical_SMILES	ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc2c(c1)n(cc2C)C1CCCCC1
InChI	1/C21H21Cl2N3O2/c1-13-10-26(15-5-3-2-4-6-15)19-9-14(7-8-16(13)19)21(27)24-20-17(22)11-25(28)12-18(20)23/h7-12,15H,2-6H2,1H3,(H,24,27)/f/h24H
InChI_3D	1S/C21H27Cl2N3O2/c1-13-10-26(15-5-3-2-4-6-15)19-9-14(7-8-16(13)19)21(27)24-20-17(22)11-25(28)12-18(20)23/h7-10,15,17-18,20,28H,2-6,11-12H2,1H3,(H,24,27)/t17-,18?,20?/m1/s1
AuxInfo	1/1/N:21,15,16,17,18,19,2,1,3,4,5,6,9,8,20,7,12,13,10,11,14,27,28,24,23,22,26,25/E:(3,4)(5,6)(11,12)(17,18)(22,23)/F:m/E:m/CRV:25.5/rA:49nCCCCCCCCCCCCCCCCCCCCCNN+NO-OClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2d3;d4s7;s3d7;;d5s11;s6d11;s8;;s15;s15;s16;s17;s18s19;s9;s4s10s20;s5d6;s11s14;s23;d14;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s24;/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;4.9416,4.0433,0;4.9774,3.0439,0;4.0609,4.517,0;4.1239,2.5129,0;3.2074,3.986,0;3.2346,2.9813,0;3.0028,-1.2636,0;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;5.0975,4.5183,0;5.4366,3.9732,0;5.4665,3.1478,0;5.1642,2.5801,0;3.7274,4.8896,0;4.3702,4.9098,0;4.4585,2.1413,0;3.8169,2.1183,0;2.7177,3.885,0;3.0219,4.4504,0;2.7397,3.0528,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-1.7306,.5007,0;
Duplicates	CHEMBL102310_t0;CHEMBL102310_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102310_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102310_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102310_t0.sdf