CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05993_m1_s0_p0 (5623)

Formula C₂₁H₂₈ClN₃O₄S

MW 453.98

InChIKey BSLXKMCHXRCBIH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.891

PSA 88.28

MR 127.488

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.11662

PM7_Total_Energy_ev -5139.71861

PM7_Electronic_Energy_ev -46021.06516

PM7_Dipole_Debye 8.43322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.398

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 427.55

PM7_COSMO_Volue_cubic_ang 526.09

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 8.398

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -4.4805

PM7_Electronigativity_ev 4.4805

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 2.562205520102106

OPENEYE_Name ~{N}-[(1~{S})-1-(5-chloro-2,3-dimethoxy-phenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-yl-aniline

SMILES c1cc(c(cc1N2CCNCC2)NC(c3cc(cc(c3OC)OC)Cl)C)S(=O)(=O)C

Canonical_SMILES COc1c(OC)cc(cc1[C@@H](Nc1cc(ccc1S(=O)(=O)C)N1CCNCC1)C)Cl

InChI 1/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3

InChI_3D 1S/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3/t14-/m0/s1

AuxInfo 1/0/N:17,18,19,20,1,2,13,14,15,16,3,5,4,21,12,7,6,8,9,11,10,30,22,24,23,25,26,27,28,29/E:(7,8)(9,10)(26,27)/CRV:30.6/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s4;s5;s6d9;s2d8;s3d5;;;s13;s14;;;;;s6s17;s13s14;s7s15s16;s8s21;;;s9s18;s10s19;s11s20d25d26;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;/rC:-.0001,3.0101,0;-.0001,4.0153,0;4.4983,6.769,0;1.7349,3.0101,0;6.0046,7.6298,0;4.997,5.8962,0;.8674,2.5126,0;1.7349,4.0153,0;6.5034,6.7571,0;5.9971,5.8947,0;.8674,4.523,0;4.9995,7.6402,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.9821,3.8807,0;8.7584,7.6099,0;7.4932,5.0221,0;.8674,6.523,0;4.1176,4.3833,0;.8674,-.4976,0;.8674,1.5126,0;3.253,4.8858,0;1.8674,5.523,0;-.1326,5.523,0;8.2534,6.7469,0;6.4932,5.0265,0;.8674,5.523,0;4.5034,8.5084,0;-.4327,2.7595,0;-.4338,4.264,0;3.9983,6.7697,0;2.1676,2.7595,0;6.2578,8.061,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.7308,3.4484,0;5.2334,4.313,0;5.4144,3.6294,0;8.3269,7.8625,0;9.19,7.3574,0;9.011,8.0415,0;7.4954,5.5221,0;7.491,4.5221,0;7.9932,5.0199,0;1.3674,6.523,0;.3674,6.523,0;.8674,7.023,0;3.8663,3.951,0;.8674,-.9976,0;3.2545,5.3858,0;

Duplicates DB05993_m1_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05993_m1_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05993_m1_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05993_m1_s0_p0.sdf

Formula	C₂₁H₂₈ClN₃O₄S
MW	453.98
InChIKey	BSLXKMCHXRCBIH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.891
PSA	88.28
MR	127.488
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.11662
PM7_Total_Energy_ev	-5139.71861
PM7_Electronic_Energy_ev	-46021.06516
PM7_Dipole_Debye	8.43322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.398
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	427.55
PM7_COSMO_Volue_cubic_ang	526.09
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	8.398
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-4.4805
PM7_Electronigativity_ev	4.4805
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	2.562205520102106
OPENEYE_Name	~{N}-[(1~{S})-1-(5-chloro-2,3-dimethoxy-phenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-yl-aniline
SMILES	c1cc(c(cc1N2CCNCC2)NC(c3cc(cc(c3OC)OC)Cl)C)S(=O)(=O)C
Canonical_SMILES	COc1c(OC)cc(cc1[C@@H](Nc1cc(ccc1S(=O)(=O)C)N1CCNCC1)C)Cl
InChI	1/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3
InChI_3D	1S/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3/t14-/m0/s1
AuxInfo	1/0/N:17,18,19,20,1,2,13,14,15,16,3,5,4,21,12,7,6,8,9,11,10,30,22,24,23,25,26,27,28,29/E:(7,8)(9,10)(26,27)/CRV:30.6/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d4;s4;s5;s6d9;s2d8;s3d5;;;s13;s14;;;;;s6s17;s13s14;s7s15s16;s8s21;;;s9s18;s10s19;s11s20d25d26;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;/rC:-.0001,3.0101,0;-.0001,4.0153,0;4.4983,6.769,0;1.7349,3.0101,0;6.0046,7.6298,0;4.997,5.8962,0;.8674,2.5126,0;1.7349,4.0153,0;6.5034,6.7571,0;5.9971,5.8947,0;.8674,4.523,0;4.9995,7.6402,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.9821,3.8807,0;8.7584,7.6099,0;7.4932,5.0221,0;.8674,6.523,0;4.1176,4.3833,0;.8674,-.4976,0;.8674,1.5126,0;3.253,4.8858,0;1.8674,5.523,0;-.1326,5.523,0;8.2534,6.7469,0;6.4932,5.0265,0;.8674,5.523,0;4.5034,8.5084,0;-.4327,2.7595,0;-.4338,4.264,0;3.9983,6.7697,0;2.1676,2.7595,0;6.2578,8.061,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.7308,3.4484,0;5.2334,4.313,0;5.4144,3.6294,0;8.3269,7.8625,0;9.19,7.3574,0;9.011,8.0415,0;7.4954,5.5221,0;7.491,4.5221,0;7.9932,5.0199,0;1.3674,6.523,0;.3674,6.523,0;.8674,7.023,0;3.8663,3.951,0;.8674,-.9976,0;3.2545,5.3858,0;
Duplicates	DB05993_m1_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05993_m1_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05993_m1_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05993_m1_s0_p0.sdf