CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05993_m1_s0_p7 (5624)

Formula C₂₁H₂₉ClN₃O₄S

MW 454.99

InChIKey BSLXKMCHXRCBIH-KULRNFFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 5.1052

PSA 92.86

MR 128.451

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.04444

PM7_Total_Energy_ev -5146.57994

PM7_Electronic_Energy_ev -46343.81437

PM7_Dipole_Debye 33.02975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.841

PM7_LUMO_Energy_ev -4.055

PM7_COSMO_Area_square_ang 431.03

PM7_COSMO_Volue_cubic_ang 534.71

PM7_Electron_Affinity_ev 4.055

PM7_Ionization_Energy_ev 10.841

PM7_Energy_Gap_ev 6.786

PM7_Global_Hardness_ev 3.393

PM7_Global_Softness_ev 0.29472443265546716

PM7_Chemical_Potential_ev -7.448

PM7_Electronigativity_ev 7.448

PM7_Back_Donation_Energy_ev -0.84825

PM7_Electrophilicity_ev 8.17458060713233

OPENEYE_Name ~{N}-[(1~{S})-1-(5-chloro-2,3-dimethoxy-phenyl)ethyl]-2-methylsulfonyl-5-piperazin-4-ium-1-yl-aniline

SMILES c1cc(c(cc1N2CC[NH2+]CC2)NC(c3cc(cc(c3OC)OC)Cl)C)S(=O)(=O)C

Canonical_SMILES COc1c(OC)cc(cc1[C@@H](Nc1cc(ccc1S(=O)(=O)C)N1CC[NH2+]CC1)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/p+1/fC21H29ClN3O4S/h23H/q+1

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/p+1/t14-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:30.6/rA:59cCCCCCCCCCCCCCCCCCCCCCN+NNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.7349,-3.0002,0;1.7349,-4.0054,0;-3.7725,-4.9995,0;-.0001,-3.0002,0;-5.2763,-5.8647,0;-3.2712,-5.8708,0;.8674,-2.5027,0;-.0001,-4.0054,0;-4.775,-6.736,0;-3.775,-6.7346,0;.8674,-4.5131,0;-4.7776,-4.992,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-1.5241,-6.8759,0;-6.2751,-7.602,0;-3.7776,-8.4667,0;1.8674,-6.2631,0;-1.5212,-5.8759,0;.8674,.5075,0;.8674,-1.5027,0;-1.5182,-4.8759,0;.8674,-7.2631,0;-.1326,-6.2631,0;-5.2751,-7.602,0;-3.2763,-7.6014,0;.8674,-6.2631,0;-5.2763,-4.1253,0;2.1675,-2.7496,0;2.1686,-4.2541,0;-3.5205,-4.5676,0;-.4327,-2.7496,0;-5.7763,-5.8654,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-1.0241,-6.8774,0;-2.0241,-6.8744,0;-1.5256,-7.3759,0;-6.275,-7.102,0;-6.2751,-8.102,0;-6.7751,-7.6019,0;-3.3449,-8.7173,0;-4.2102,-8.216,0;-4.0282,-8.8993,0;1.8674,-5.7631,0;1.8674,-6.7631,0;2.3674,-6.2631,0;-1.0212,-5.8774,0;.5453,.8899,0;-1.9505,-4.6246,0;1.1895,.8899,0;

Duplicates DB05993_m1_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05993_m1_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05993_m1_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05993_m1_s0_p7.sdf

Formula	C₂₁H₂₉ClN₃O₄S
MW	454.99
InChIKey	BSLXKMCHXRCBIH-KULRNFFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	5.1052
PSA	92.86
MR	128.451
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.04444
PM7_Total_Energy_ev	-5146.57994
PM7_Electronic_Energy_ev	-46343.81437
PM7_Dipole_Debye	33.02975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.841
PM7_LUMO_Energy_ev	-4.055
PM7_COSMO_Area_square_ang	431.03
PM7_COSMO_Volue_cubic_ang	534.71
PM7_Electron_Affinity_ev	4.055
PM7_Ionization_Energy_ev	10.841
PM7_Energy_Gap_ev	6.786
PM7_Global_Hardness_ev	3.393
PM7_Global_Softness_ev	0.29472443265546716
PM7_Chemical_Potential_ev	-7.448
PM7_Electronigativity_ev	7.448
PM7_Back_Donation_Energy_ev	-0.84825
PM7_Electrophilicity_ev	8.17458060713233
OPENEYE_Name	~{N}-[(1~{S})-1-(5-chloro-2,3-dimethoxy-phenyl)ethyl]-2-methylsulfonyl-5-piperazin-4-ium-1-yl-aniline
SMILES	c1cc(c(cc1N2CC[NH2+]CC2)NC(c3cc(cc(c3OC)OC)Cl)C)S(=O)(=O)C
Canonical_SMILES	COc1c(OC)cc(cc1[C@@H](Nc1cc(ccc1S(=O)(=O)C)N1CC[NH2+]CC1)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/p+1/fC21H29ClN3O4S/h23H/q+1
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/p+1/t14-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:30.6/rA:59cCCCCCCCCCCCCCCCCCCCCCN+NNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.7349,-3.0002,0;1.7349,-4.0054,0;-3.7725,-4.9995,0;-.0001,-3.0002,0;-5.2763,-5.8647,0;-3.2712,-5.8708,0;.8674,-2.5027,0;-.0001,-4.0054,0;-4.775,-6.736,0;-3.775,-6.7346,0;.8674,-4.5131,0;-4.7776,-4.992,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-1.5241,-6.8759,0;-6.2751,-7.602,0;-3.7776,-8.4667,0;1.8674,-6.2631,0;-1.5212,-5.8759,0;.8674,.5075,0;.8674,-1.5027,0;-1.5182,-4.8759,0;.8674,-7.2631,0;-.1326,-6.2631,0;-5.2751,-7.602,0;-3.2763,-7.6014,0;.8674,-6.2631,0;-5.2763,-4.1253,0;2.1675,-2.7496,0;2.1686,-4.2541,0;-3.5205,-4.5676,0;-.4327,-2.7496,0;-5.7763,-5.8654,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-1.0241,-6.8774,0;-2.0241,-6.8744,0;-1.5256,-7.3759,0;-6.275,-7.102,0;-6.2751,-8.102,0;-6.7751,-7.6019,0;-3.3449,-8.7173,0;-4.2102,-8.216,0;-4.0282,-8.8993,0;1.8674,-5.7631,0;1.8674,-6.7631,0;2.3674,-6.2631,0;-1.0212,-5.8774,0;.5453,.8899,0;-1.9505,-4.6246,0;1.1895,.8899,0;
Duplicates	DB05993_m1_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05993_m1_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05993_m1_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05993_m1_s0_p7.sdf