CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102876_t0 (2987)

Formula C₁₉H₁₉Cl₂N₃O₂

MW 392.28

InChIKey BWPIFMSFEWXKAB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

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 0

XLogP3 0

XLogP 4.88

logP 3.9525

PSA 57.5

MR 109.83

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.76056

PM7_Total_Energy_ev -4271.46052

PM7_Electronic_Energy_ev -33258.99461

PM7_Dipole_Debye 7.39641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.509

PM7_LUMO_Energy_ev -1.41

PM7_COSMO_Area_square_ang 384.71

PM7_COSMO_Volue_cubic_ang 450.21

PM7_Electron_Affinity_ev 1.41

PM7_Ionization_Energy_ev 8.509

PM7_Energy_Gap_ev 7.099

PM7_Global_Hardness_ev 3.5495

PM7_Global_Softness_ev 0.2817298211015636

PM7_Chemical_Potential_ev -4.9595

PM7_Electronigativity_ev 4.9595

PM7_Back_Donation_Energy_ev -0.887375

PM7_Electrophilicity_ev 3.4648035286660095

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

SMILES c1cc(cc2c1c(cn2CC(C)C)C)C(=O)Nc3c(c[n+](cc3Cl)[O-])Cl

Canonical_SMILES CC(Cn1cc(c2c1cc(cc2)C(=O)NC1C(Cl)CN(CC1Cl)O)C)C

InChI 1/C19H19Cl2N3O2/c1-11(2)7-23-8-12(3)14-5-4-13(6-17(14)23)19(25)22-18-15(20)9-24(26)10-16(18)21/h4-6,8-11H,7H2,1-3H3,(H,22,25)/f/h22H

InChI_3D 1S/C19H25Cl2N3O2/c1-11(2)7-23-8-12(3)14-5-4-13(6-17(14)23)19(25)22-18-15(20)9-24(26)10-16(18)21/h4-6,8,11,15-16,18,26H,7,9-10H2,1-3H3,(H,22,25)/t15-,16?,18?/m1/s1

AuxInfo 1/1/N:16,17,15,2,1,3,18,4,5,6,19,9,8,7,12,13,10,11,14,25,26,22,20,21,24,23/E:(1,2)(9,10)(15,16)(20,21)/F:m/E:m/CRV:24.5/rA:45nCCCCCCCCCCCCCCCCCCCNN+NO-OClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2d3;d4s7;s3d7;;d5s11;s6d11;s8;s9;;;;s16s17s18;s4s10s18;s5d6;s11s14;s21;d14;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;/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;3.0028,-1.2636,0;2.5925,4.2413,0;3.8526,4.8834,0;3.2346,2.9813,0;3.5436,3.9323,0;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;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;2.438,3.7658,0;2.747,4.7169,0;2.117,4.3958,0;3.377,5.0379,0;4.3281,4.7289,0;4.0071,5.3589,0;2.759,3.1358,0;3.7101,2.8268,0;4.0191,3.7778,0;-1.7306,.5007,0;

Duplicates CHEMBL102876_t0;CHEMBL102876_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102876_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102876_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102876_t0.sdf

Formula	C₁₉H₁₉Cl₂N₃O₂
MW	392.28
InChIKey	BWPIFMSFEWXKAB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
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	0
XLogP3	0
XLogP	4.88
logP	3.9525
PSA	57.5
MR	109.83
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.76056
PM7_Total_Energy_ev	-4271.46052
PM7_Electronic_Energy_ev	-33258.99461
PM7_Dipole_Debye	7.39641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.509
PM7_LUMO_Energy_ev	-1.41
PM7_COSMO_Area_square_ang	384.71
PM7_COSMO_Volue_cubic_ang	450.21
PM7_Electron_Affinity_ev	1.41
PM7_Ionization_Energy_ev	8.509
PM7_Energy_Gap_ev	7.099
PM7_Global_Hardness_ev	3.5495
PM7_Global_Softness_ev	0.2817298211015636
PM7_Chemical_Potential_ev	-4.9595
PM7_Electronigativity_ev	4.9595
PM7_Back_Donation_Energy_ev	-0.887375
PM7_Electrophilicity_ev	3.4648035286660095
OPENEYE_Name	~{N}-(3,5-dichloro-1-oxido-pyridin-1-ium-4-yl)-1-isobutyl-3-methyl-indole-6-carboxamide
SMILES	c1cc(cc2c1c(cn2CC(C)C)C)C(=O)Nc3c(c[n+](cc3Cl)[O-])Cl
Canonical_SMILES	CC(Cn1cc(c2c1cc(cc2)C(=O)NC1C(Cl)CN(CC1Cl)O)C)C
InChI	1/C19H19Cl2N3O2/c1-11(2)7-23-8-12(3)14-5-4-13(6-17(14)23)19(25)22-18-15(20)9-24(26)10-16(18)21/h4-6,8-11H,7H2,1-3H3,(H,22,25)/f/h22H
InChI_3D	1S/C19H25Cl2N3O2/c1-11(2)7-23-8-12(3)14-5-4-13(6-17(14)23)19(25)22-18-15(20)9-24(26)10-16(18)21/h4-6,8,11,15-16,18,26H,7,9-10H2,1-3H3,(H,22,25)/t15-,16?,18?/m1/s1
AuxInfo	1/1/N:16,17,15,2,1,3,18,4,5,6,19,9,8,7,12,13,10,11,14,25,26,22,20,21,24,23/E:(1,2)(9,10)(15,16)(20,21)/F:m/E:m/CRV:24.5/rA:45nCCCCCCCCCCCCCCCCCCCNN+NO-OClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2d3;d4s7;s3d7;;d5s11;s6d11;s8;s9;;;;s16s17s18;s4s10s18;s5d6;s11s14;s21;d14;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s22;/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;3.0028,-1.2636,0;2.5925,4.2413,0;3.8526,4.8834,0;3.2346,2.9813,0;3.5436,3.9323,0;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;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;2.438,3.7658,0;2.747,4.7169,0;2.117,4.3958,0;3.377,5.0379,0;4.3281,4.7289,0;4.0071,5.3589,0;2.759,3.1358,0;3.7101,2.8268,0;4.0191,3.7778,0;-1.7306,.5007,0;
Duplicates	CHEMBL102876_t0;CHEMBL102876_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102876_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102876_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102876_t0.sdf