CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108421_p7 (9005)

Formula C₂₁H₁₉BrClN₄OS

MW 490.82

InChIKey IBBJIYNHPADRCB-COEHVBGONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 4.8644

PSA 70.29

MR 131.265

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.76899

PM7_Total_Energy_ev -4534.67134

PM7_Electronic_Energy_ev -39000.20649

PM7_Dipole_Debye 4.87573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.419

PM7_LUMO_Energy_ev -4.379

PM7_COSMO_Area_square_ang 408.4

PM7_COSMO_Volue_cubic_ang 495.69

PM7_Electron_Affinity_ev 4.379

PM7_Ionization_Energy_ev 11.419

PM7_Energy_Gap_ev 7.04

PM7_Global_Hardness_ev 3.52

PM7_Global_Softness_ev 0.2840909090909091

PM7_Chemical_Potential_ev -7.899

PM7_Electronigativity_ev 7.899

PM7_Back_Donation_Energy_ev -0.88

PM7_Electrophilicity_ev 8.862812642045455

OPENEYE_Name 2-bromo-3-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]thiazolo[2,3-b]quinazolin-5-one

SMILES c1ccc2c(c1)c(=O)n3c(c(sc3n2)Br)C[NH+]4CCN(CC4)c5ccccc5Cl

Canonical_SMILES Clc1ccccc1N1CC[NH+](CC1)Cc1c(Br)sc2n1c(=O)c1c(n2)cccc1

InChI 1/C21H18BrClN4OS/c22-19-18(27-20(28)14-5-1-3-7-16(14)24-21(27)29-19)13-25-9-11-26(12-10-25)17-8-4-2-6-15(17)23/h1-8H,9-13H2/p+1/fC21H19BrClN4OS/h25H/q+1

InChI_3D 1S/C21H18BrClN4OS/c22-19-18(27-20(28)14-5-1-3-7-16(14)24-21(27)29-19)13-25-9-11-26(12-10-25)17-8-4-2-6-15(17)23/h1-8H,9-13H2/p+1

AuxInfo 1/1/N:1,4,2,3,5,8,6,7,19,20,17,18,21,9,12,10,11,14,15,13,16,29,28,22,25,23,24,26,27/E:(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNN+OSClBrHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;d14;;;;s17;s18;s14;s10d16;s11s17s18;s13s14s16;s19s20s21;d13;s15s16;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:;.0051,1.0096,0;4.3936,-7.443,0;3.4037,-7.5853,0;.8671,-.5065,0;.8772,1.5129,0;4.7706,-6.5168,0;2.7846,-6.7933,0;1.744,-.0048,0;1.7499,1.0008,0;4.1515,-5.7248,0;3.1554,-5.8591,0;2.6071,-.5099,0;4.4389,-.3208,0;5.0282,.4889,0;3.4876,.9907,0;3.9129,-4.0107,0;5.5197,-4.6649,0;4.292,-3.0798,0;5.8987,-3.734,0;4.7472,-1.2721,0;2.6189,1.5014,0;4.5286,-4.7986,0;3.4868,-.0107,0;5.2867,-2.9369,0;2.6004,-1.5099,0;4.4402,1.2993,0;2.5395,-5.0712,0;6.0282,.4882,0;-.4343,-.2478,0;-.4273,1.2607,0;4.7015,-7.8369,0;3.2172,-8.0492,0;.8649,-1.0065,0;.879,2.0129,0;5.2658,-6.4478,0;2.2897,-6.8645,0;3.5781,-4.382,0;3.4894,-3.745,0;6.0084,-4.7706,0;5.4999,-5.1645,0;3.803,-2.9755,0;4.3088,-2.5801,0;6.2357,-3.3646,0;6.3215,-4.0009,0;5.2228,-1.1179,0;4.2715,-1.4262,0;5.7292,-2.7042,0;

Duplicates CHEMBL108421_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108421_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108421_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108421_p7.sdf

Formula	C₂₁H₁₉BrClN₄OS
MW	490.82
InChIKey	IBBJIYNHPADRCB-COEHVBGONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	4.8644
PSA	70.29
MR	131.265
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.76899
PM7_Total_Energy_ev	-4534.67134
PM7_Electronic_Energy_ev	-39000.20649
PM7_Dipole_Debye	4.87573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.419
PM7_LUMO_Energy_ev	-4.379
PM7_COSMO_Area_square_ang	408.4
PM7_COSMO_Volue_cubic_ang	495.69
PM7_Electron_Affinity_ev	4.379
PM7_Ionization_Energy_ev	11.419
PM7_Energy_Gap_ev	7.04
PM7_Global_Hardness_ev	3.52
PM7_Global_Softness_ev	0.2840909090909091
PM7_Chemical_Potential_ev	-7.899
PM7_Electronigativity_ev	7.899
PM7_Back_Donation_Energy_ev	-0.88
PM7_Electrophilicity_ev	8.862812642045455
OPENEYE_Name	2-bromo-3-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]thiazolo[2,3-b]quinazolin-5-one
SMILES	c1ccc2c(c1)c(=O)n3c(c(sc3n2)Br)C[NH+]4CCN(CC4)c5ccccc5Cl
Canonical_SMILES	Clc1ccccc1N1CC[NH+](CC1)Cc1c(Br)sc2n1c(=O)c1c(n2)cccc1
InChI	1/C21H18BrClN4OS/c22-19-18(27-20(28)14-5-1-3-7-16(14)24-21(27)29-19)13-25-9-11-26(12-10-25)17-8-4-2-6-15(17)23/h1-8H,9-13H2/p+1/fC21H19BrClN4OS/h25H/q+1
InChI_3D	1S/C21H18BrClN4OS/c22-19-18(27-20(28)14-5-1-3-7-16(14)24-21(27)29-19)13-25-9-11-26(12-10-25)17-8-4-2-6-15(17)23/h1-8H,9-13H2/p+1
AuxInfo	1/1/N:1,4,2,3,5,8,6,7,19,20,17,18,21,9,12,10,11,14,15,13,16,29,28,22,25,23,24,26,27/E:(9,10)(11,12)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNN+OSClBrHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;d14;;;;s17;s18;s14;s10d16;s11s17s18;s13s14s16;s19s20s21;d13;s15s16;s12;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:;.0051,1.0096,0;4.3936,-7.443,0;3.4037,-7.5853,0;.8671,-.5065,0;.8772,1.5129,0;4.7706,-6.5168,0;2.7846,-6.7933,0;1.744,-.0048,0;1.7499,1.0008,0;4.1515,-5.7248,0;3.1554,-5.8591,0;2.6071,-.5099,0;4.4389,-.3208,0;5.0282,.4889,0;3.4876,.9907,0;3.9129,-4.0107,0;5.5197,-4.6649,0;4.292,-3.0798,0;5.8987,-3.734,0;4.7472,-1.2721,0;2.6189,1.5014,0;4.5286,-4.7986,0;3.4868,-.0107,0;5.2867,-2.9369,0;2.6004,-1.5099,0;4.4402,1.2993,0;2.5395,-5.0712,0;6.0282,.4882,0;-.4343,-.2478,0;-.4273,1.2607,0;4.7015,-7.8369,0;3.2172,-8.0492,0;.8649,-1.0065,0;.879,2.0129,0;5.2658,-6.4478,0;2.2897,-6.8645,0;3.5781,-4.382,0;3.4894,-3.745,0;6.0084,-4.7706,0;5.4999,-5.1645,0;3.803,-2.9755,0;4.3088,-2.5801,0;6.2357,-3.3646,0;6.3215,-4.0009,0;5.2228,-1.1179,0;4.2715,-1.4262,0;5.7292,-2.7042,0;
Duplicates	CHEMBL108421_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108421_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108421_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108421_p7.sdf