CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195384_p7 (2538094)

Formula C₂₂H₂₇ClN₃O₃S

MW 448.99

InChIKey CZOHCBBUAHEPLS-PUVZZOJSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 4.4638

PSA 70.51

MR 131.438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.14205

PM7_Total_Energy_ev -4948.37016

PM7_Electronic_Energy_ev -42280.10742

PM7_Dipole_Debye 9.46098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.103

PM7_LUMO_Energy_ev -3.96

PM7_COSMO_Area_square_ang 429.71

PM7_COSMO_Volue_cubic_ang 518.03

PM7_Electron_Affinity_ev 3.96

PM7_Ionization_Energy_ev 12.103

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -8.0315

PM7_Electronigativity_ev 8.0315

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 7.921526740758934

OPENEYE_Name (3-chlorophenyl)-[4-[[4-[(2~{S})-1,1-dioxothiazinan-2-yl]phenyl]methyl]piperazin-4-ium-1-yl]methanone

SMILES c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)N4CCCCS4(=O)=O

Canonical_SMILES Clc1cccc(c1)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)N1CCCCS1(=O)=O

InChI 1/C22H26ClN3O3S/c23-20-5-3-4-19(16-20)22(27)25-13-11-24(12-14-25)17-18-6-8-21(9-7-18)26-10-1-2-15-30(26,28)29/h3-9,16H,1-2,10-15,17H2/p+1/fC22H27ClN3O3S/h24H/q+1

InChI_3D 1S/C22H26ClN3O3S/c23-20-5-3-4-19(16-20)22(27)25-13-11-24(12-14-25)17-18-6-8-21(9-7-18)26-10-1-2-15-30(26,28)29/h3-9,16H,1-2,10-15,17H2/p+1

AuxInfo 1/1/N:14,15,1,2,7,3,4,5,6,16,19,20,17,18,21,8,22,10,9,12,11,13,30,25,24,23,26,27,28,29/E:(6,7)(8,9)(11,12)(13,14)(28,29)/F:m/E:m/CRV:30.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;d7s8;s9;;s14;s14;;;s17;s18;s15;s10;s11s16;s13s17s18;s19s20s22;d13;;;s21s23d27d28;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:11.3929,1.4369,0;11.0514,2.3768,0;4.1296,2.3733,0;3.2665,3.8784,0;3.2576,1.8732,0;2.3945,3.3783,0;10.7441,.6691,0;9.4189,1.7889,0;10.0676,2.5567,0;4.1296,3.3733,0;2.3856,2.3732,0;9.7538,.8412,0;9.4771,4.2041,0;;-.8675,.4975,0;.8675,.4975,0;7.8488,3.6179,0;8.1584,5.3248,0;6.8598,3.7972,0;7.1694,5.5042,0;-.8675,1.5027,0;4.9971,3.8707,0;.8675,1.5027,0;8.4932,4.3825,0;6.5153,4.7413,0;10.1237,4.967,0;-.6443,2.7752,0;.6443,2.7752,0;0,2.0104,0;9.1084,.0774,0;11.8851,1.3491,0;11.3741,2.7588,0;4.5622,2.1226,0;3.2687,4.3784,0;3.2576,1.3732,0;1.963,3.6309,0;10.9149,.1992,0;8.927,1.8789,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;8.281,3.3665,0;7.6759,3.1487,0;8.1613,5.8248,0;8.6513,5.4083,0;6.8583,3.2972,0;6.3673,3.7109,0;6.7386,5.7579,0;7.3436,5.9728,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.7484,4.3045,0;5.2459,3.437,0;6.1965,5.1265,0;

Duplicates CHEMBL5195384_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195384_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195384_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195384_p7.sdf

Formula	C₂₂H₂₇ClN₃O₃S
MW	448.99
InChIKey	CZOHCBBUAHEPLS-PUVZZOJSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	4.4638
PSA	70.51
MR	131.438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.14205
PM7_Total_Energy_ev	-4948.37016
PM7_Electronic_Energy_ev	-42280.10742
PM7_Dipole_Debye	9.46098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.103
PM7_LUMO_Energy_ev	-3.96
PM7_COSMO_Area_square_ang	429.71
PM7_COSMO_Volue_cubic_ang	518.03
PM7_Electron_Affinity_ev	3.96
PM7_Ionization_Energy_ev	12.103
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-8.0315
PM7_Electronigativity_ev	8.0315
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	7.921526740758934
OPENEYE_Name	(3-chlorophenyl)-[4-[[4-[(2~{S})-1,1-dioxothiazinan-2-yl]phenyl]methyl]piperazin-4-ium-1-yl]methanone
SMILES	c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)N4CCCCS4(=O)=O
Canonical_SMILES	Clc1cccc(c1)C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)N1CCCCS1(=O)=O
InChI	1/C22H26ClN3O3S/c23-20-5-3-4-19(16-20)22(27)25-13-11-24(12-14-25)17-18-6-8-21(9-7-18)26-10-1-2-15-30(26,28)29/h3-9,16H,1-2,10-15,17H2/p+1/fC22H27ClN3O3S/h24H/q+1
InChI_3D	1S/C22H26ClN3O3S/c23-20-5-3-4-19(16-20)22(27)25-13-11-24(12-14-25)17-18-6-8-21(9-7-18)26-10-1-2-15-30(26,28)29/h3-9,16H,1-2,10-15,17H2/p+1
AuxInfo	1/1/N:14,15,1,2,7,3,4,5,6,16,19,20,17,18,21,8,22,10,9,12,11,13,30,25,24,23,26,27,28,29/E:(6,7)(8,9)(11,12)(13,14)(28,29)/F:m/E:m/CRV:30.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;d7s8;s9;;s14;s14;;;s17;s18;s15;s10;s11s16;s13s17s18;s19s20s22;d13;;;s21s23d27d28;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:11.3929,1.4369,0;11.0514,2.3768,0;4.1296,2.3733,0;3.2665,3.8784,0;3.2576,1.8732,0;2.3945,3.3783,0;10.7441,.6691,0;9.4189,1.7889,0;10.0676,2.5567,0;4.1296,3.3733,0;2.3856,2.3732,0;9.7538,.8412,0;9.4771,4.2041,0;;-.8675,.4975,0;.8675,.4975,0;7.8488,3.6179,0;8.1584,5.3248,0;6.8598,3.7972,0;7.1694,5.5042,0;-.8675,1.5027,0;4.9971,3.8707,0;.8675,1.5027,0;8.4932,4.3825,0;6.5153,4.7413,0;10.1237,4.967,0;-.6443,2.7752,0;.6443,2.7752,0;0,2.0104,0;9.1084,.0774,0;11.8851,1.3491,0;11.3741,2.7588,0;4.5622,2.1226,0;3.2687,4.3784,0;3.2576,1.3732,0;1.963,3.6309,0;10.9149,.1992,0;8.927,1.8789,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;8.281,3.3665,0;7.6759,3.1487,0;8.1613,5.8248,0;8.6513,5.4083,0;6.8583,3.2972,0;6.3673,3.7109,0;6.7386,5.7579,0;7.3436,5.9728,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.7484,4.3045,0;5.2459,3.437,0;6.1965,5.1265,0;
Duplicates	CHEMBL5195384_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195384_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195384_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195384_p7.sdf