CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06231_p0 (5740)

Formula C₁₁H₁₆N₂O₃S

MW 256.32

InChIKey DCDFLGVJWQIRGH-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP 2.1259

PSA 78.02

MR 72.6255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.44888

PM7_Total_Energy_ev -3001.84209

PM7_Electronic_Energy_ev -20166.42933

PM7_Dipole_Debye 6.29207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 255.04

PM7_COSMO_Volue_cubic_ang 289.92

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -5.0595

PM7_Electronigativity_ev 5.0595

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 2.9292299176107104

OPENEYE_Name 5-methyl-2-piperazin-1-yl-benzenesulfonic acid

SMILES c1cc(c(cc1C)S(=O)(=O)O)N2CCNCC2

Canonical_SMILES Cc1ccc(c(c1)S(=O)(=O)O)N1CCNCC1

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/h14H

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)

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:11,1,2,7,8,9,10,3,4,5,6,12,13,16,14,15,17/E:(4,5)(6,7)(15,16)/CRV:17.6/rA:33nCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/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;s16;/rC:-.0047,4.7627,0;-.0046,3.7626,0;1.7305,4.7677,0;.8585,5.2677,0;.8674,3.2626,0;1.7394,3.7626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8541,6.2677,0;.8674,-.4976,0;.8674,1.5126,0;2.76,2.0246,0;3.7549,3.7596,0;4.125,2.3946,0;3.2575,2.8921,0;-.4384,5.0114,0;-.4372,3.512,0;2.162,5.0203,0;-.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;1.354,6.2699,0;.3541,6.2655,0;.8519,6.7677,0;.8674,-.9976,0;4.1265,1.8946,0;

Duplicates DB06231_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06231_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06231_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06231_p0.sdf

Formula	C₁₁H₁₆N₂O₃S
MW	256.32
InChIKey	DCDFLGVJWQIRGH-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	2.1259
PSA	78.02
MR	72.6255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.44888
PM7_Total_Energy_ev	-3001.84209
PM7_Electronic_Energy_ev	-20166.42933
PM7_Dipole_Debye	6.29207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	255.04
PM7_COSMO_Volue_cubic_ang	289.92
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-5.0595
PM7_Electronigativity_ev	5.0595
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	2.9292299176107104
OPENEYE_Name	5-methyl-2-piperazin-1-yl-benzenesulfonic acid
SMILES	c1cc(c(cc1C)S(=O)(=O)O)N2CCNCC2
Canonical_SMILES	Cc1ccc(c(c1)S(=O)(=O)O)N1CCNCC1
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/h14H
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)
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:11,1,2,7,8,9,10,3,4,5,6,12,13,16,14,15,17/E:(4,5)(6,7)(15,16)/CRV:17.6/rA:33nCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/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;s16;/rC:-.0047,4.7627,0;-.0046,3.7626,0;1.7305,4.7677,0;.8585,5.2677,0;.8674,3.2626,0;1.7394,3.7626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8541,6.2677,0;.8674,-.4976,0;.8674,1.5126,0;2.76,2.0246,0;3.7549,3.7596,0;4.125,2.3946,0;3.2575,2.8921,0;-.4384,5.0114,0;-.4372,3.512,0;2.162,5.0203,0;-.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;1.354,6.2699,0;.3541,6.2655,0;.8519,6.7677,0;.8674,-.9976,0;4.1265,1.8946,0;
Duplicates	DB06231_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06231_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06231_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06231_p0.sdf