CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104800_p7 (4997)

Formula C₂₀H₂₅ClN₃O₂S

MW 406.95

InChIKey JLTHLGOLANXTDG-AFWONVERNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 4.0434

PSA 53.44

MR 121.403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.73103

PM7_Total_Energy_ev -4379.69326

PM7_Electronic_Energy_ev -35707.75064

PM7_Dipole_Debye 9.28359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.756

PM7_LUMO_Energy_ev -3.831

PM7_COSMO_Area_square_ang 408.94

PM7_COSMO_Volue_cubic_ang 470.8

PM7_Electron_Affinity_ev 3.831

PM7_Ionization_Energy_ev 11.756

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -7.7935

PM7_Electronigativity_ev 7.7935

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 7.664181987381704

OPENEYE_Name (1~{S})-1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]ethyl]-3~{H}-2,1-benzothiazole 2,2-dioxide

SMILES c1ccc2c(c1)CS(=O)(=O)N2CC[NH+]3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](CC1)CCN1c2ccccc2CS1(=O)=O

InChI 1/C20H24ClN3O2S/c21-19-7-5-17(6-8-19)15-23-11-9-22(10-12-23)13-14-24-20-4-2-1-3-18(20)16-27(24,25)26/h1-8H,9-16H2/p+1/fC20H25ClN3O2S/h22H/q+1

InChI_3D 1S/C20H24ClN3O2S/c21-19-7-5-17(6-8-19)15-23-11-9-22(10-12-23)13-14-24-20-4-2-1-3-18(20)16-27(24,25)26/h1-8H,9-16H2/p+1

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,16,17,14,15,20,19,18,13,10,9,12,11,27,23,22,21,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(25,26)/F:m/E:m/CRV:27.6/rA:52cCCCCCCCCCCCCCCCCCCCCNNN+OOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;s14;s15;s10;;s19;s11s19;s14s15s18;s16s17s20;;;s13s21d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;0,1.0058,0;.868,-.4978,0;7.2224,8.0008,0;8.1389,6.5276,0;.868,1.5138,0;8.076,8.5318,0;8.9924,7.0585,0;1.736,-.0012,0;7.2582,7.0014,0;1.736,1.0058,0;8.9653,8.0633,0;2.6938,-.3126,0;5.5956,4.9457,0;4.6793,6.4187,0;4.7422,4.4148,0;3.8258,5.8878,0;6.4091,6.4732,0;3.003,2.2679,0;3.3121,3.2189,0;2.6939,1.3169,0;5.56,5.945,0;3.8531,4.8832,0;4.029,1.1712,0;4.0289,-.1671,0;3.2858,.5021,0;9.8144,8.5915,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.7811,8.2358,0;8.1546,6.0278,0;.868,2.0138,0;8.0581,9.0314,0;9.4327,6.8216,0;3.1268,-.5626,0;2.4904,-.7693,0;6.0847,5.0495,0;5.7824,4.4819,0;4.3458,6.7913,0;4.9887,6.8115,0;5.0767,4.0432,0;4.4351,4.0202,0;3.3362,5.7868,0;3.6404,6.3522,0;6.6732,6.0487,0;6.145,6.8978,0;3.4785,2.1134,0;2.5275,2.4225,0;2.8366,3.3735,0;3.7876,3.0644,0;3.3582,4.9548,0;

Duplicates CHEMBL104800_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104800_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104800_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104800_p7.sdf

Formula	C₂₀H₂₅ClN₃O₂S
MW	406.95
InChIKey	JLTHLGOLANXTDG-AFWONVERNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	4.0434
PSA	53.44
MR	121.403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.73103
PM7_Total_Energy_ev	-4379.69326
PM7_Electronic_Energy_ev	-35707.75064
PM7_Dipole_Debye	9.28359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.756
PM7_LUMO_Energy_ev	-3.831
PM7_COSMO_Area_square_ang	408.94
PM7_COSMO_Volue_cubic_ang	470.8
PM7_Electron_Affinity_ev	3.831
PM7_Ionization_Energy_ev	11.756
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-7.7935
PM7_Electronigativity_ev	7.7935
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	7.664181987381704
OPENEYE_Name	(1~{S})-1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]ethyl]-3~{H}-2,1-benzothiazole 2,2-dioxide
SMILES	c1ccc2c(c1)CS(=O)(=O)N2CC[NH+]3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](CC1)CCN1c2ccccc2CS1(=O)=O
InChI	1/C20H24ClN3O2S/c21-19-7-5-17(6-8-19)15-23-11-9-22(10-12-23)13-14-24-20-4-2-1-3-18(20)16-27(24,25)26/h1-8H,9-16H2/p+1/fC20H25ClN3O2S/h22H/q+1
InChI_3D	1S/C20H24ClN3O2S/c21-19-7-5-17(6-8-19)15-23-11-9-22(10-12-23)13-14-24-20-4-2-1-3-18(20)16-27(24,25)26/h1-8H,9-16H2/p+1
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,16,17,14,15,20,19,18,13,10,9,12,11,27,23,22,21,24,25,26/E:(5,6)(7,8)(9,10)(11,12)(25,26)/F:m/E:m/CRV:27.6/rA:52cCCCCCCCCCCCCCCCCCCCCNNN+OOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;s14;s15;s10;;s19;s11s19;s14s15s18;s16s17s20;;;s13s21d24d25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;0,1.0058,0;.868,-.4978,0;7.2224,8.0008,0;8.1389,6.5276,0;.868,1.5138,0;8.076,8.5318,0;8.9924,7.0585,0;1.736,-.0012,0;7.2582,7.0014,0;1.736,1.0058,0;8.9653,8.0633,0;2.6938,-.3126,0;5.5956,4.9457,0;4.6793,6.4187,0;4.7422,4.4148,0;3.8258,5.8878,0;6.4091,6.4732,0;3.003,2.2679,0;3.3121,3.2189,0;2.6939,1.3169,0;5.56,5.945,0;3.8531,4.8832,0;4.029,1.1712,0;4.0289,-.1671,0;3.2858,.5021,0;9.8144,8.5915,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.7811,8.2358,0;8.1546,6.0278,0;.868,2.0138,0;8.0581,9.0314,0;9.4327,6.8216,0;3.1268,-.5626,0;2.4904,-.7693,0;6.0847,5.0495,0;5.7824,4.4819,0;4.3458,6.7913,0;4.9887,6.8115,0;5.0767,4.0432,0;4.4351,4.0202,0;3.3362,5.7868,0;3.6404,6.3522,0;6.6732,6.0487,0;6.145,6.8978,0;3.4785,2.1134,0;2.5275,2.4225,0;2.8366,3.3735,0;3.7876,3.0644,0;3.3582,4.9548,0;
Duplicates	CHEMBL104800_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104800_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104800_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104800_p7.sdf