CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106007_p7 (6294)

Formula C₂₂H₂₇ClN₃OS

MW 416.99

InChIKey LZYZLDMCQNWMSS-PNHRTFBANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.1416

PSA 53.29

MR 129.008

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.84018

PM7_Total_Energy_ev -4357.30829

PM7_Electronic_Energy_ev -37222.99882

PM7_Dipole_Debye 8.01362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.769

PM7_LUMO_Energy_ev -3.843

PM7_COSMO_Area_square_ang 424.22

PM7_COSMO_Volue_cubic_ang 499.52

PM7_Electron_Affinity_ev 3.843

PM7_Ionization_Energy_ev 10.769

PM7_Energy_Gap_ev 6.926

PM7_Global_Hardness_ev 3.463

PM7_Global_Softness_ev 0.28876696505919724

PM7_Chemical_Potential_ev -7.306

PM7_Electronigativity_ev 7.306

PM7_Back_Donation_Energy_ev -0.86575

PM7_Electrophilicity_ev 7.706848974877274

OPENEYE_Name 2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-(3,4-dihydro-2~{H}-1,5-benzothiazepin-5-yl)ethanone

SMILES c1ccc2c(c1)N(CCCS2)C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1CCCSc2c1cccc2

InChI 1/C22H26ClN3OS/c23-19-8-6-18(7-9-19)16-24-11-13-25(14-12-24)17-22(27)26-10-3-15-28-21-5-2-1-4-20(21)26/h1-2,4-9H,3,10-17H2/p+1/fC22H27ClN3OS/h25H/q+1

InChI_3D 1S/C22H26ClN3OS/c23-19-8-6-18(7-9-19)16-24-11-13-25(14-12-24)17-22(27)26-10-3-15-28-21-5-2-1-4-20(21)26/h1-2,4-9H,3,10-17H2/p+1

AuxInfo 1/1/N:1,2,14,5,6,3,4,7,8,15,16,17,18,19,20,21,22,9,12,10,11,13,28,24,25,23,26,27/E:(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s14;;;s16;s17;s14;s9;s13;s10s13s15;s16s17s21;s18s19s22;d13;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:3.9596,.4979,0;3.9567,-.5076,0;-1.7585,8.3631,0;-.036,8.571,0;3.0895,1.006,0;3.0837,-1.0052,0;-1.879,9.361,0;-.1565,9.569,0;-.8377,7.9731,0;2.222,.5029,0;2.2192,-.5026,0;-1.0786,9.969,0;1.654,2.1161,0;;.4384,.9159,0;.3229,5.5975,0;-1.3994,5.3896,0;.4433,4.5996,0;-1.279,4.3917,0;.436,-.9143,0;-.7178,6.9803,0;.9228,2.7982,0;1.429,1.1418,0;-.5979,5.9875,0;-.357,3.9918,0;2.6104,2.4084,0;1.4241,-1.1362,0;-1.1985,10.9618,0;4.3936,.7462,0;4.3887,-.7594,0;-2.158,8.0624,0;.4235,8.3741,0;3.0902,1.506,0;3.0816,-1.5052,0;-2.3394,9.556,0;.2443,9.8679,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4354,6.0847,0;.8221,5.5708,0;-1.878,5.2448,0;-1.6247,5.8359,0;.9215,4.7458,0;.6711,4.1546,0;-1.3943,3.9052,0;-1.7782,4.4199,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.2214,7.0403,0;-1.2142,6.9204,0;.5817,2.4326,0;1.2638,3.1639,0;-.631,3.5736,0;

Duplicates CHEMBL106007_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106007_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106007_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106007_p7.sdf

Formula	C₂₂H₂₇ClN₃OS
MW	416.99
InChIKey	LZYZLDMCQNWMSS-PNHRTFBANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.1416
PSA	53.29
MR	129.008
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.84018
PM7_Total_Energy_ev	-4357.30829
PM7_Electronic_Energy_ev	-37222.99882
PM7_Dipole_Debye	8.01362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.769
PM7_LUMO_Energy_ev	-3.843
PM7_COSMO_Area_square_ang	424.22
PM7_COSMO_Volue_cubic_ang	499.52
PM7_Electron_Affinity_ev	3.843
PM7_Ionization_Energy_ev	10.769
PM7_Energy_Gap_ev	6.926
PM7_Global_Hardness_ev	3.463
PM7_Global_Softness_ev	0.28876696505919724
PM7_Chemical_Potential_ev	-7.306
PM7_Electronigativity_ev	7.306
PM7_Back_Donation_Energy_ev	-0.86575
PM7_Electrophilicity_ev	7.706848974877274
OPENEYE_Name	2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]-1-(3,4-dihydro-2~{H}-1,5-benzothiazepin-5-yl)ethanone
SMILES	c1ccc2c(c1)N(CCCS2)C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1CCCSc2c1cccc2
InChI	1/C22H26ClN3OS/c23-19-8-6-18(7-9-19)16-24-11-13-25(14-12-24)17-22(27)26-10-3-15-28-21-5-2-1-4-20(21)26/h1-2,4-9H,3,10-17H2/p+1/fC22H27ClN3OS/h25H/q+1
InChI_3D	1S/C22H26ClN3OS/c23-19-8-6-18(7-9-19)16-24-11-13-25(14-12-24)17-22(27)26-10-3-15-28-21-5-2-1-4-20(21)26/h1-2,4-9H,3,10-17H2/p+1
AuxInfo	1/1/N:1,2,14,5,6,3,4,7,8,15,16,17,18,19,20,21,22,9,12,10,11,13,28,24,25,23,26,27/E:(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNN+OSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s14;;;s16;s17;s14;s9;s13;s10s13s15;s16s17s21;s18s19s22;d13;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:3.9596,.4979,0;3.9567,-.5076,0;-1.7585,8.3631,0;-.036,8.571,0;3.0895,1.006,0;3.0837,-1.0052,0;-1.879,9.361,0;-.1565,9.569,0;-.8377,7.9731,0;2.222,.5029,0;2.2192,-.5026,0;-1.0786,9.969,0;1.654,2.1161,0;;.4384,.9159,0;.3229,5.5975,0;-1.3994,5.3896,0;.4433,4.5996,0;-1.279,4.3917,0;.436,-.9143,0;-.7178,6.9803,0;.9228,2.7982,0;1.429,1.1418,0;-.5979,5.9875,0;-.357,3.9918,0;2.6104,2.4084,0;1.4241,-1.1362,0;-1.1985,10.9618,0;4.3936,.7462,0;4.3887,-.7594,0;-2.158,8.0624,0;.4235,8.3741,0;3.0902,1.506,0;3.0816,-1.5052,0;-2.3394,9.556,0;.2443,9.8679,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4354,6.0847,0;.8221,5.5708,0;-1.878,5.2448,0;-1.6247,5.8359,0;.9215,4.7458,0;.6711,4.1546,0;-1.3943,3.9052,0;-1.7782,4.4199,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.2214,7.0403,0;-1.2142,6.9204,0;.5817,2.4326,0;1.2638,3.1639,0;-.631,3.5736,0;
Duplicates	CHEMBL106007_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106007_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106007_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106007_p7.sdf