CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102758_t0 (2878)

Formula C₂₃H₁₇Cl₂N₃O₄

MW 470.31

InChIKey UHUZDJMHKDQSSG-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 4.0735

PSA 75.96

MR 125.959

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.79819

PM7_Total_Energy_ev -5324.6795

PM7_Electronic_Energy_ev -44700.90597

PM7_Dipole_Debye 7.29079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 420.56

PM7_COSMO_Volue_cubic_ang 509.3

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 7.209

PM7_Global_Hardness_ev 3.6045

PM7_Global_Softness_ev 0.27743098904147595

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -0.901125

PM7_Electrophilicity_ev 3.4091838327091137

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

SMILES c1cc(cc2c1c(cn2Cc3ccc4c(c3)OCO4)C)C(=O)Nc5c(c[n+](cc5Cl)[O-])Cl

Canonical_SMILES ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc2c(c1)n(Cc1ccc3c(c1)OCO3)cc2C

InChI 1/C23H17Cl2N3O4/c1-13-8-27(9-14-2-5-20-21(6-14)32-12-31-20)19-7-15(3-4-16(13)19)23(29)26-22-17(24)10-28(30)11-18(22)25/h2-8,10-11H,9,12H2,1H3,(H,26,29)/f/h26H

InChI_3D 1S/C23H23Cl2N3O4/c1-13-8-27(9-14-2-5-20-21(6-14)32-12-31-20)19-7-15(3-4-16(13)19)23(29)26-22-17(24)10-28(30)11-18(22)25/h2-8,17-18,22,30H,9-12H2,1H3,(H,26,29)/t17-,18?,22?/m1/s1

AuxInfo 1/1/N:22,3,2,1,4,6,5,7,23,8,9,21,13,12,11,10,18,19,14,16,17,15,20,31,32,26,24,25,28,27,29,30/E:(10,11)(17,18)(24,25)/F:m/E:m/CRV:28.5/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOClClHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;s1;s2d5;s3d6;d7s10;s5d10;;s4;s6d16;d8s15;s9d15;s11;;s13;s12;s7s14s23;s8d9;s15s20;s25;d20;s16s21;s17s21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s22;s23;s23;s26;/rC:.868,-.4978,0;;2.6398,3.9674,0;2.9464,4.9252,0;.868,1.5138,0;4.2903,3.4285,0;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;3.9316,5.1272,0;4.6044,4.3779,0;-3.4627,.993,0;-2.5996,2.4982,0;-.8675,1.5032,0;5.4212,5.7879,0;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;4.4364,5.9985,0;5.525,4.7861,0;-3.4582,-.0069,0;-1.7343,2.9995,0;.8677,-.9978,0;-.4327,-.2506,0;2.1509,3.8627,0;2.6123,5.2973,0;.868,2.0138,0;4.6242,3.0562,0;3.7858,.5023,0;-4.7662,1.2405,0;-3.4716,3.4982,0;5.4741,6.2851,0;5.9212,5.7873,0;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 CHEMBL102758_t0;CHEMBL102758_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102758_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102758_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102758_t0.sdf

Formula	C₂₃H₁₇Cl₂N₃O₄
MW	470.31
InChIKey	UHUZDJMHKDQSSG-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	4.0735
PSA	75.96
MR	125.959
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.79819
PM7_Total_Energy_ev	-5324.6795
PM7_Electronic_Energy_ev	-44700.90597
PM7_Dipole_Debye	7.29079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	420.56
PM7_COSMO_Volue_cubic_ang	509.3
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	7.209
PM7_Global_Hardness_ev	3.6045
PM7_Global_Softness_ev	0.27743098904147595
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-0.901125
PM7_Electrophilicity_ev	3.4091838327091137
OPENEYE_Name	1-(1,3-benzodioxol-5-ylmethyl)-~{N}-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-3-methyl-indole-6-carboxamide
SMILES	c1cc(cc2c1c(cn2Cc3ccc4c(c3)OCO4)C)C(=O)Nc5c(c[n+](cc5Cl)[O-])Cl
Canonical_SMILES	ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc2c(c1)n(Cc1ccc3c(c1)OCO3)cc2C
InChI	1/C23H17Cl2N3O4/c1-13-8-27(9-14-2-5-20-21(6-14)32-12-31-20)19-7-15(3-4-16(13)19)23(29)26-22-17(24)10-28(30)11-18(22)25/h2-8,10-11H,9,12H2,1H3,(H,26,29)/f/h26H
InChI_3D	1S/C23H23Cl2N3O4/c1-13-8-27(9-14-2-5-20-21(6-14)32-12-31-20)19-7-15(3-4-16(13)19)23(29)26-22-17(24)10-28(30)11-18(22)25/h2-8,17-18,22,30H,9-12H2,1H3,(H,26,29)/t17-,18?,22?/m1/s1
AuxInfo	1/1/N:22,3,2,1,4,6,5,7,23,8,9,21,13,12,11,10,18,19,14,16,17,15,20,31,32,26,24,25,28,27,29,30/E:(10,11)(17,18)(24,25)/F:m/E:m/CRV:28.5/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOClClHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;s1;s2d5;s3d6;d7s10;s5d10;;s4;s6d16;d8s15;s9d15;s11;;s13;s12;s7s14s23;s8d9;s15s20;s25;d20;s16s21;s17s21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s22;s23;s23;s26;/rC:.868,-.4978,0;;2.6398,3.9674,0;2.9464,4.9252,0;.868,1.5138,0;4.2903,3.4285,0;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;3.9316,5.1272,0;4.6044,4.3779,0;-3.4627,.993,0;-2.5996,2.4982,0;-.8675,1.5032,0;5.4212,5.7879,0;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;4.4364,5.9985,0;5.525,4.7861,0;-3.4582,-.0069,0;-1.7343,2.9995,0;.8677,-.9978,0;-.4327,-.2506,0;2.1509,3.8627,0;2.6123,5.2973,0;.868,2.0138,0;4.6242,3.0562,0;3.7858,.5023,0;-4.7662,1.2405,0;-3.4716,3.4982,0;5.4741,6.2851,0;5.9212,5.7873,0;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	CHEMBL102758_t0;CHEMBL102758_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102758_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102758_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102758_t0.sdf