CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101479_t0 (1563)

Formula C₂₄H₂₁Cl₂N₃O₂

MW 454.35

InChIKey FZWZAVQJUANPKQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

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

logP 4.9293

PSA 57.5

MR 129.51

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.33716

PM7_Total_Energy_ev -4912.05135

PM7_Electronic_Energy_ev -43799.35728

PM7_Dipole_Debye 7.95901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -1.359

PM7_COSMO_Area_square_ang 399.9

PM7_COSMO_Volue_cubic_ang 521.03

PM7_Electron_Affinity_ev 1.359

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 3.401598072880168

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

SMILES c1ccc(cc1)CCCn2cc(c3c2cc(cc3)C(=O)Nc4c(c[n+](cc4Cl)[O-])Cl)C

Canonical_SMILES ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc2c(c1)n(CCCc1ccccc1)cc2C

InChI 1/C24H21Cl2N3O2/c1-16-13-28(11-5-8-17-6-3-2-4-7-17)22-12-18(9-10-19(16)22)24(30)27-23-20(25)14-29(31)15-21(23)26/h2-4,6-7,9-10,12-15H,5,8,11H2,1H3,(H,27,30)/f/h27H

InChI_3D 1S/C24H27Cl2N3O2/c1-16-13-28(11-5-8-17-6-3-2-4-7-17)22-12-18(9-10-19(16)22)24(30)27-23-20(25)14-29(31)15-21(23)26/h2-4,6-7,9-10,12-13,20-21,23,31H,5,8,11,14-15H2,1H3,(H,27,30)/t20-,21?,23?/m1/s1

AuxInfo 1/1/N:21,1,2,3,23,6,7,22,5,4,24,8,9,10,11,15,14,13,12,18,19,16,17,20,30,31,27,25,26,29,28/E:(3,4)(6,7)(14,15)(20,21)(25,26)/F:m/E:m/CRV:29.5/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;s4;s5d8;d6s7;d9s12;s8d12;;d10s17;s11d17;s13;s15;s14;s22;s23;s9s16s24;s10d11;s17s20;s26;d20;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:4.551,7.0332,0;5.2224,6.2919,0;3.5723,6.8281,0;.868,-.4978,0;;4.9117,5.3359,0;3.2617,5.8721,0;.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;3.9298,5.1211,0;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;3.6208,4.1701,0;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;4.7055,7.5087,0;5.7113,6.3966,0;3.2382,7.2001,0;.8677,-.9978,0;-.4327,-.2506,0;5.2474,4.9654,0;2.7723,5.7695,0;.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;4.0963,4.0156,0;3.1453,4.3246,0;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 CHEMBL101479_t0;CHEMBL101479_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101479_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101479_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101479_t0.sdf

Formula	C₂₄H₂₁Cl₂N₃O₂
MW	454.35
InChIKey	FZWZAVQJUANPKQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
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
logP	4.9293
PSA	57.5
MR	129.51
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.33716
PM7_Total_Energy_ev	-4912.05135
PM7_Electronic_Energy_ev	-43799.35728
PM7_Dipole_Debye	7.95901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-1.359
PM7_COSMO_Area_square_ang	399.9
PM7_COSMO_Volue_cubic_ang	521.03
PM7_Electron_Affinity_ev	1.359
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	3.401598072880168
OPENEYE_Name	~{N}-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-3-methyl-1-(3-phenylpropyl)indole-6-carboxamide
SMILES	c1ccc(cc1)CCCn2cc(c3c2cc(cc3)C(=O)Nc4c(c[n+](cc4Cl)[O-])Cl)C
Canonical_SMILES	ON1CC(Cl)C(C(C1)Cl)NC(=O)c1ccc2c(c1)n(CCCc1ccccc1)cc2C
InChI	1/C24H21Cl2N3O2/c1-16-13-28(11-5-8-17-6-3-2-4-7-17)22-12-18(9-10-19(16)22)24(30)27-23-20(25)14-29(31)15-21(23)26/h2-4,6-7,9-10,12-15H,5,8,11H2,1H3,(H,27,30)/f/h27H
InChI_3D	1S/C24H27Cl2N3O2/c1-16-13-28(11-5-8-17-6-3-2-4-7-17)22-12-18(9-10-19(16)22)24(30)27-23-20(25)14-29(31)15-21(23)26/h2-4,6-7,9-10,12-13,20-21,23,31H,5,8,11,14-15H2,1H3,(H,27,30)/t20-,21?,23?/m1/s1
AuxInfo	1/1/N:21,1,2,3,23,6,7,22,5,4,24,8,9,10,11,15,14,13,12,18,19,16,17,20,30,31,27,25,26,29,28/E:(3,4)(6,7)(14,15)(20,21)(25,26)/F:m/E:m/CRV:29.5/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;s4;s5d8;d6s7;d9s12;s8d12;;d10s17;s11d17;s13;s15;s14;s22;s23;s9s16s24;s10d11;s17s20;s26;d20;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:4.551,7.0332,0;5.2224,6.2919,0;3.5723,6.8281,0;.868,-.4978,0;;4.9117,5.3359,0;3.2617,5.8721,0;.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;3.9298,5.1211,0;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;3.6208,4.1701,0;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;4.7055,7.5087,0;5.7113,6.3966,0;3.2382,7.2001,0;.8677,-.9978,0;-.4327,-.2506,0;5.2474,4.9654,0;2.7723,5.7695,0;.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;4.0963,4.0156,0;3.1453,4.3246,0;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	CHEMBL101479_t0;CHEMBL101479_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101479_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101479_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101479_t0.sdf