CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06140_p7 (5664)

Formula C₂₁H₂₅BrN₃O₃S

MW 479.41

InChIKey GWCYPEHWIZXYFZ-RXUATPFONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.5676

PSA 64.36

MR 126.672

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.29185

PM7_Total_Energy_ev -4752.80631

PM7_Electronic_Energy_ev -42240.51785

PM7_Dipole_Debye 12.37436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.383

PM7_LUMO_Energy_ev -3.53

PM7_COSMO_Area_square_ang 410.03

PM7_COSMO_Volue_cubic_ang 508.34

PM7_Electron_Affinity_ev 3.53

PM7_Ionization_Energy_ev 11.383

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -7.4565

PM7_Electronigativity_ev 7.4565

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 7.080019387495224

OPENEYE_Name 1-(2-bromophenyl)sulfonyl-5-methoxy-3-[(4-methylpiperazin-1-ium-1-yl)methyl]indole

SMILES c1ccc(c(c1)S(=O)(=O)n2cc(c3c2ccc(c3)OC)C[NH+]4CCN(CC4)C)Br

Canonical_SMILES COc1ccc2c(c1)c(C[NH+]1CCN(CC1)C)cn2S(=O)(=O)c1ccccc1Br

InChI 1/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3/p+1/fC21H25BrN3O3S/h24H/q+1

InChI_3D 1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3/p+1

AuxInfo 1/1/N:19,20,2,1,6,5,4,3,15,16,17,18,7,21,8,10,12,9,14,11,13,29,23,24,22,25,26,27,28/E:(9,10)(11,12)(26,27)/F:m/E:m/CRV:29.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNN+OOOSBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s7;d8s9;s3d9;s4d7;d5;d6s13;;;s15;s16;;;s10;s8s11;s15s16s19;s17s18s21;;;s12s20;s13s22d25d26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;/rC:2.946,4.9151,0;3.9229,5.1288,0;.868,1.5138,0;0,1.0058,0;2.637,3.964,0;4.5977,4.3838,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3118,3.219,0;4.2956,3.4251,0;2.1705,-4.0028,0;3.7777,-4.6558,0;2.5488,-3.0716,0;4.156,-3.7246,0;2.4103,-5.7167,0;-.8639,-1.5013,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.7868,-4.7903,0;3.5435,-2.9279,0;3.9539,1.959,0;2.0517,2.577,0;-.8653,-.5013,0;3.0028,2.268,0;4.9669,2.684,0;2.6103,5.2857,0;4.0753,5.605,0;.868,2.0138,0;-.4337,1.2545,0;2.1481,3.8593,0;5.0862,4.4906,0;.8677,-.9978,0;3.7858,.5023,0;1.8359,-4.3743,0;1.7467,-3.7374,0;4.2664,-4.7612,0;3.7583,-5.1554,0;2.0598,-2.9676,0;2.5653,-2.5719,0;4.4927,-3.355,0;4.579,-3.9913,0;2.8735,-5.9049,0;1.9471,-5.5285,0;2.2221,-6.1799,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.9859,-2.6949,0;

Duplicates DB06140_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06140_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06140_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06140_p7.sdf

Formula	C₂₁H₂₅BrN₃O₃S
MW	479.41
InChIKey	GWCYPEHWIZXYFZ-RXUATPFONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.5676
PSA	64.36
MR	126.672
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.29185
PM7_Total_Energy_ev	-4752.80631
PM7_Electronic_Energy_ev	-42240.51785
PM7_Dipole_Debye	12.37436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.383
PM7_LUMO_Energy_ev	-3.53
PM7_COSMO_Area_square_ang	410.03
PM7_COSMO_Volue_cubic_ang	508.34
PM7_Electron_Affinity_ev	3.53
PM7_Ionization_Energy_ev	11.383
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-7.4565
PM7_Electronigativity_ev	7.4565
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	7.080019387495224
OPENEYE_Name	1-(2-bromophenyl)sulfonyl-5-methoxy-3-[(4-methylpiperazin-1-ium-1-yl)methyl]indole
SMILES	c1ccc(c(c1)S(=O)(=O)n2cc(c3c2ccc(c3)OC)C[NH+]4CCN(CC4)C)Br
Canonical_SMILES	COc1ccc2c(c1)c(C[NH+]1CCN(CC1)C)cn2S(=O)(=O)c1ccccc1Br
InChI	1/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3/p+1/fC21H25BrN3O3S/h24H/q+1
InChI_3D	1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3/p+1
AuxInfo	1/1/N:19,20,2,1,6,5,4,3,15,16,17,18,7,21,8,10,12,9,14,11,13,29,23,24,22,25,26,27,28/E:(9,10)(11,12)(26,27)/F:m/E:m/CRV:29.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNN+OOOSBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s7;d8s9;s3d9;s4d7;d5;d6s13;;;s15;s16;;;s10;s8s11;s15s16s19;s17s18s21;;;s12s20;s13s22d25d26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;/rC:2.946,4.9151,0;3.9229,5.1288,0;.868,1.5138,0;0,1.0058,0;2.637,3.964,0;4.5977,4.3838,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.3118,3.219,0;4.2956,3.4251,0;2.1705,-4.0028,0;3.7777,-4.6558,0;2.5488,-3.0716,0;4.156,-3.7246,0;2.4103,-5.7167,0;-.8639,-1.5013,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.7868,-4.7903,0;3.5435,-2.9279,0;3.9539,1.959,0;2.0517,2.577,0;-.8653,-.5013,0;3.0028,2.268,0;4.9669,2.684,0;2.6103,5.2857,0;4.0753,5.605,0;.868,2.0138,0;-.4337,1.2545,0;2.1481,3.8593,0;5.0862,4.4906,0;.8677,-.9978,0;3.7858,.5023,0;1.8359,-4.3743,0;1.7467,-3.7374,0;4.2664,-4.7612,0;3.7583,-5.1554,0;2.0598,-2.9676,0;2.5653,-2.5719,0;4.4927,-3.355,0;4.579,-3.9913,0;2.8735,-5.9049,0;1.9471,-5.5285,0;2.2221,-6.1799,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.9859,-2.6949,0;
Duplicates	DB06140_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06140_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06140_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06140_p7.sdf