CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07273 (6685)

Formula C₁₂H₁₅ClN₂O₄S

MW 318.77

InChIKey OWYKAFABUYXQLE-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.17

logP 3.0682

PSA 109.08

MR 79.6132

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.22294

PM7_Total_Energy_ev -3674.39098

PM7_Electronic_Energy_ev -25664.25699

PM7_Dipole_Debye 4.75551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 289.47

PM7_COSMO_Volue_cubic_ang 339.79

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 8.135

PM7_Global_Hardness_ev 4.0675

PM7_Global_Softness_ev 0.24585125998770743

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.016875

PM7_Electrophilicity_ev 2.636852151198525

OPENEYE_Name (1~{R},2~{S})-1-(2-amino-4-chloro-5-methyl-phenyl)sulfonylpyrrolidine-2-carboxylic acid

SMILES c1c(c(cc(c1S(=O)(=O)N2CCCC2C(=O)O)N)Cl)C

Canonical_SMILES OC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C)c(cc1N)Cl

InChI 1/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1

AuxInfo 1/1/N:12,8,9,10,1,2,3,6,4,11,5,7,20,14,13,15,18,16,17,19/E:(16,17)(18,19)/F:12,8,9,10,1,2,3,6,4,11,5,7,20,14,13,18,15,16,17,19/E:(18,19)/CRV:20.6/rA:35cCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2s3;;;s8;s8;s7s9;s3;s10s11;s4;d7;;;s7;s5s13d16d17;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s14;s18;/rC:1.3645,4.0414,0;-.3721,5.044,0;1.3629,5.0466,0;-.3705,4.0388,0;.4977,3.5426,0;.4947,5.553,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2297,5.5454,0;.5008,1.5426,0;-1.8834,3.1593,0;3.7208,.8236,0;1.4993,2.5441,0;-.5007,2.5411,0;3.0136,-.7575,0;.4993,2.5426,0;.4931,6.553,0;1.7975,3.7915,0;-.8062,5.292,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;2.4791,5.112,0;1.9803,5.9788,0;2.663,5.7948,0;-2.3172,3.408,0;-1.882,2.6593,0;3.47,-.9616,0;

Duplicates DB07273

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07273.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07273.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07273.sdf

Formula	C₁₂H₁₅ClN₂O₄S
MW	318.77
InChIKey	OWYKAFABUYXQLE-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.17
logP	3.0682
PSA	109.08
MR	79.6132
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.22294
PM7_Total_Energy_ev	-3674.39098
PM7_Electronic_Energy_ev	-25664.25699
PM7_Dipole_Debye	4.75551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	289.47
PM7_COSMO_Volue_cubic_ang	339.79
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	8.135
PM7_Global_Hardness_ev	4.0675
PM7_Global_Softness_ev	0.24585125998770743
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.016875
PM7_Electrophilicity_ev	2.636852151198525
OPENEYE_Name	(1~{R},2~{S})-1-(2-amino-4-chloro-5-methyl-phenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILES	c1c(c(cc(c1S(=O)(=O)N2CCCC2C(=O)O)N)Cl)C
Canonical_SMILES	OC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C)c(cc1N)Cl
InChI	1/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1
AuxInfo	1/1/N:12,8,9,10,1,2,3,6,4,11,5,7,20,14,13,15,18,16,17,19/E:(16,17)(18,19)/F:12,8,9,10,1,2,3,6,4,11,5,7,20,14,13,18,15,16,17,19/E:(18,19)/CRV:20.6/rA:35cCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2s3;;;s8;s8;s7s9;s3;s10s11;s4;d7;;;s7;s5s13d16d17;s6;s1;s2;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s14;s18;/rC:1.3645,4.0414,0;-.3721,5.044,0;1.3629,5.0466,0;-.3705,4.0388,0;.4977,3.5426,0;.4947,5.553,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2297,5.5454,0;.5008,1.5426,0;-1.8834,3.1593,0;3.7208,.8236,0;1.4993,2.5441,0;-.5007,2.5411,0;3.0136,-.7575,0;.4993,2.5426,0;.4931,6.553,0;1.7975,3.7915,0;-.8062,5.292,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;2.4791,5.112,0;1.9803,5.9788,0;2.663,5.7948,0;-2.3172,3.408,0;-1.882,2.6593,0;3.47,-.9616,0;
Duplicates	DB07273
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07273.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07273.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07273.sdf