CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06231_p7 (5741)

Formula C₁₁H₁₆N₂O₃S

MW 256.32

InChIKey DCDFLGVJWQIRGH-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP 2.3401

PSA 82.6

MR 73.5882

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.90357

PM7_Total_Energy_ev -3000.22715

PM7_Electronic_Energy_ev -20412.42102

PM7_Dipole_Debye 16.73585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 249

PM7_COSMO_Volue_cubic_ang 285.14

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.972

PM7_Global_Hardness_ev 3.986

PM7_Global_Softness_ev 0.2508780732563974

PM7_Chemical_Potential_ev -4.394

PM7_Electronigativity_ev 4.394

PM7_Back_Donation_Energy_ev -0.9965

PM7_Electrophilicity_ev 2.4218810837932763

OPENEYE_Name 5-methyl-2-piperazin-4-ium-1-yl-benzenesulfonate

SMILES c1cc(c(cc1C)S(=O)(=O)[O-])N2CC[NH2+]CC2

Canonical_SMILES Cc1ccc(c(c1)S(=O)(=O)O)N1CC[NH2+]CC1

InChI 1/C11H16N2O3S/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16)/f/h12H

InChI_3D 1S/C11H16N2O3S/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16)/p+1

AuxInfo 1/1/N:11,1,2,7,8,9,10,3,4,5,6,12,13,14,15,16,17/E:(4,5)(6,7)(14,15,16)/F:m/E:m/CRV:17.6/rA:33nCCCCCCCCCCCN+NOOO-SHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4;s7s8;s5s9s10;;;;s6d14d15s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;/rC:-.0047,-4.7528,0;-.0046,-3.7527,0;1.7305,-4.7578,0;.8585,-5.2578,0;.8674,-3.2527,0;1.7394,-3.7527,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8541,-6.2578,0;.8674,.5075,0;.8674,-1.5027,0;2.76,-2.0147,0;3.7549,-3.7497,0;4.125,-2.3847,0;3.2575,-2.8822,0;-.4384,-5.0015,0;-.4372,-3.5021,0;2.162,-5.0104,0;-.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;.3541,-6.2556,0;1.354,-6.26,0;.8519,-6.7578,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates DB06231_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06231_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06231_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06231_p7.sdf

Formula	C₁₁H₁₆N₂O₃S
MW	256.32
InChIKey	DCDFLGVJWQIRGH-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	2.3401
PSA	82.6
MR	73.5882
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.90357
PM7_Total_Energy_ev	-3000.22715
PM7_Electronic_Energy_ev	-20412.42102
PM7_Dipole_Debye	16.73585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	249
PM7_COSMO_Volue_cubic_ang	285.14
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.972
PM7_Global_Hardness_ev	3.986
PM7_Global_Softness_ev	0.2508780732563974
PM7_Chemical_Potential_ev	-4.394
PM7_Electronigativity_ev	4.394
PM7_Back_Donation_Energy_ev	-0.9965
PM7_Electrophilicity_ev	2.4218810837932763
OPENEYE_Name	5-methyl-2-piperazin-4-ium-1-yl-benzenesulfonate
SMILES	c1cc(c(cc1C)S(=O)(=O)[O-])N2CC[NH2+]CC2
Canonical_SMILES	Cc1ccc(c(c1)S(=O)(=O)O)N1CC[NH2+]CC1
InChI	1/C11H16N2O3S/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16)/f/h12H
InChI_3D	1S/C11H16N2O3S/c1-9-2-3-10(11(8-9)17(14,15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3,(H,14,15,16)/p+1
AuxInfo	1/1/N:11,1,2,7,8,9,10,3,4,5,6,12,13,14,15,16,17/E:(4,5)(6,7)(14,15,16)/F:m/E:m/CRV:17.6/rA:33nCCCCCCCCCCCN+NOOO-SHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s8;s4;s7s8;s5s9s10;;;;s6d14d15s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;/rC:-.0047,-4.7528,0;-.0046,-3.7527,0;1.7305,-4.7578,0;.8585,-5.2578,0;.8674,-3.2527,0;1.7394,-3.7527,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8541,-6.2578,0;.8674,.5075,0;.8674,-1.5027,0;2.76,-2.0147,0;3.7549,-3.7497,0;4.125,-2.3847,0;3.2575,-2.8822,0;-.4384,-5.0015,0;-.4372,-3.5021,0;2.162,-5.0104,0;-.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;.3541,-6.2556,0;1.354,-6.26,0;.8519,-6.7578,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	DB06231_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06231_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06231_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06231_p7.sdf