CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104780_t0 (4974)

Formula C₂₁H₁₈Cl₂N₄O₃

MW 445.3

InChIKey MZWJIDRFXJVDGC-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 3.9496

PSA 83.53

MR 119.889

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.15902

PM7_Total_Energy_ev -4983.2389

PM7_Electronic_Energy_ev -40500.55647

PM7_Dipole_Debye 8.09398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -1.456

PM7_COSMO_Area_square_ang 413.36

PM7_COSMO_Volue_cubic_ang 489.82

PM7_Electron_Affinity_ev 1.456

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.161

PM7_Global_Hardness_ev 3.5805

PM7_Global_Softness_ev 0.27929060187124705

PM7_Chemical_Potential_ev -5.0365

PM7_Electronigativity_ev 5.0365

PM7_Back_Donation_Energy_ev -0.895125

PM7_Electrophilicity_ev 3.542289100684262

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

SMILES c1cc(cc2c1c(cn2Cc3c(noc3C)C)C)C(=O)Nc4c(c[n+](cc4Cl)[O-])Cl

Canonical_SMILES ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc2c(c1)n(Cc1c(C)noc1C)cc2C

InChI 1/C21H18Cl2N4O3/c1-11-7-26(8-16-12(2)25-30-13(16)3)19-6-14(4-5-15(11)19)21(28)24-20-17(22)9-27(29)10-18(20)23/h4-7,9-10H,8H2,1-3H3,(H,24,28)/f/h24H

InChI_3D 1S/C21H24Cl2N4O3/c1-11-7-26(8-16-12(2)25-30-13(16)3)19-6-14(4-5-15(11)19)21(28)24-20-17(22)9-27(29)10-18(20)23/h4-7,17-18,20,29H,8-10H2,1-3H3,(H,24,28)/t17-,18?,20?/m1/s1

AuxInfo 1/1/N:18,19,20,2,1,3,4,21,5,6,9,15,16,8,7,10,13,14,11,12,17,29,30,25,22,23,24,27,26,28/E:(9,10)(17,18)(22,23)/F:m/E:m/CRV:27.5/rA:48nCCCCCCCCCCCCCCCCCCCCCNNN+NO-OOClClHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2d3;d4s7;;s3d7;;d5s12;s6d12;s10;d10;s8;s9;s15;s16;s10;d15;s4s11s21;s5d6;s12s17;s24;d17;s16s22;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;/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;3.3118,3.219,0;1.736,1.0058,0;-2.5995,1.4981,0;-3.4627,.993,0;-2.5996,2.4982,0;4.2639,3.5298,0;2.7251,4.0287,0;-.8675,1.5032,0;3.0028,-1.2636,0;5.073,2.9421,0;1.7251,4.027,0;3.0028,2.268,0;4.265,4.5313,0;2.6938,1.3169,0;-4.3436,2.4982,0;-1.732,1.0007,0;-5.2111,2.9956,0;-.8705,2.5032,0;3.3093,4.8409,0;-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;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;5.3668,3.3466,0;4.7791,2.5375,0;5.4775,2.6482,0;1.726,3.527,0;1.7243,4.527,0;1.2251,4.0261,0;3.4783,2.1135,0;2.5273,2.4225,0;-1.7306,.5007,0;

Duplicates CHEMBL104780_t0;CHEMBL104780_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104780_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104780_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104780_t0.sdf

Formula	C₂₁H₁₈Cl₂N₄O₃
MW	445.3
InChIKey	MZWJIDRFXJVDGC-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	3.9496
PSA	83.53
MR	119.889
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.15902
PM7_Total_Energy_ev	-4983.2389
PM7_Electronic_Energy_ev	-40500.55647
PM7_Dipole_Debye	8.09398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-1.456
PM7_COSMO_Area_square_ang	413.36
PM7_COSMO_Volue_cubic_ang	489.82
PM7_Electron_Affinity_ev	1.456
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.161
PM7_Global_Hardness_ev	3.5805
PM7_Global_Softness_ev	0.27929060187124705
PM7_Chemical_Potential_ev	-5.0365
PM7_Electronigativity_ev	5.0365
PM7_Back_Donation_Energy_ev	-0.895125
PM7_Electrophilicity_ev	3.542289100684262
OPENEYE_Name	~{N}-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-3-methyl-indole-6-carboxamide
SMILES	c1cc(cc2c1c(cn2Cc3c(noc3C)C)C)C(=O)Nc4c(c[n+](cc4Cl)[O-])Cl
Canonical_SMILES	ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc2c(c1)n(Cc1c(C)noc1C)cc2C
InChI	1/C21H18Cl2N4O3/c1-11-7-26(8-16-12(2)25-30-13(16)3)19-6-14(4-5-15(11)19)21(28)24-20-17(22)9-27(29)10-18(20)23/h4-7,9-10H,8H2,1-3H3,(H,24,28)/f/h24H
InChI_3D	1S/C21H24Cl2N4O3/c1-11-7-26(8-16-12(2)25-30-13(16)3)19-6-14(4-5-15(11)19)21(28)24-20-17(22)9-27(29)10-18(20)23/h4-7,17-18,20,29H,8-10H2,1-3H3,(H,24,28)/t17-,18?,20?/m1/s1
AuxInfo	1/1/N:18,19,20,2,1,3,4,21,5,6,9,15,16,8,7,10,13,14,11,12,17,29,30,25,22,23,24,27,26,28/E:(9,10)(17,18)(22,23)/F:m/E:m/CRV:27.5/rA:48nCCCCCCCCCCCCCCCCCCCCCNNN+NO-OOClClHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2d3;d4s7;;s3d7;;d5s12;s6d12;s10;d10;s8;s9;s15;s16;s10;d15;s4s11s21;s5d6;s12s17;s24;d17;s16s22;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;/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;3.3118,3.219,0;1.736,1.0058,0;-2.5995,1.4981,0;-3.4627,.993,0;-2.5996,2.4982,0;4.2639,3.5298,0;2.7251,4.0287,0;-.8675,1.5032,0;3.0028,-1.2636,0;5.073,2.9421,0;1.7251,4.027,0;3.0028,2.268,0;4.265,4.5313,0;2.6938,1.3169,0;-4.3436,2.4982,0;-1.732,1.0007,0;-5.2111,2.9956,0;-.8705,2.5032,0;3.3093,4.8409,0;-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;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;5.3668,3.3466,0;4.7791,2.5375,0;5.4775,2.6482,0;1.726,3.527,0;1.7243,4.527,0;1.2251,4.0261,0;3.4783,2.1135,0;2.5273,2.4225,0;-1.7306,.5007,0;
Duplicates	CHEMBL104780_t0;CHEMBL104780_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104780_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104780_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104780_t0.sdf