CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07322 (6741)

Formula C₁₇H₁₇NO₄S

MW 331.39

InChIKey RRXVUYHFDBLTEL-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 4.2182

PSA 91.85

MR 87.947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.62058

PM7_Total_Energy_ev -3861.96649

PM7_Electronic_Energy_ev -29792.89384

PM7_Dipole_Debye 5.99139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 299.05

PM7_COSMO_Volue_cubic_ang 371.08

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -5.0305

PM7_Electronigativity_ev 5.0305

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 3.024492679574519

OPENEYE_Name 6-(benzenesulfonamido)tetralin-5-carboxylic acid

SMILES c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3

Canonical_SMILES OC(=O)c1c(ccc2c1CCCC2)NS(=O)(=O)c1ccccc1

InChI 1/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)/f/h19H

InChI_3D 1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,16,17,14,6,7,15,4,5,9,12,10,11,8,13,18,19,22,20,21,23/E:(2,3)(7,8)(19,20)(21,22)/F:1,2,3,16,17,14,6,7,15,4,5,9,12,10,11,8,13,18,22,19,20,21,23/E:(2,3)(7,8)(21,22)/CRV:23.6/rA:40nCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s8d9;s5d8;d6s7;s8;s9;s10;s14;s15s16;s11;d13;;;s13;s12s18d20d21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:-4.9854,-.1389,0;-4.9912,.8611,0;-4.1193,-.6389,0;.8679,-.4978,0;;-4.1221,1.3662,0;-3.2502,-.1338,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-3.2472,.8713,0;.8679,2.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-1.5181,1.8763,0;1.7339,3.0135,0;-2.8851,2.2384,0;-1.8801,.5092,0;.0019,3.0135,0;-2.3826,1.3738,0;-5.4177,-.3902,0;-5.4253,1.1092,0;-4.1186,-1.1389,0;.8677,-.9978,0;-.4327,-.2506,0;-4.125,1.8662,0;-2.8172,-.3839,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.5195,2.3763,0;.0019,3.5135,0;

Duplicates DB07322

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07322.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07322.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07322.sdf

Formula	C₁₇H₁₇NO₄S
MW	331.39
InChIKey	RRXVUYHFDBLTEL-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	4.2182
PSA	91.85
MR	87.947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.62058
PM7_Total_Energy_ev	-3861.96649
PM7_Electronic_Energy_ev	-29792.89384
PM7_Dipole_Debye	5.99139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	299.05
PM7_COSMO_Volue_cubic_ang	371.08
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-5.0305
PM7_Electronigativity_ev	5.0305
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	3.024492679574519
OPENEYE_Name	6-(benzenesulfonamido)tetralin-5-carboxylic acid
SMILES	c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3
Canonical_SMILES	OC(=O)c1c(ccc2c1CCCC2)NS(=O)(=O)c1ccccc1
InChI	1/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)/f/h19H
InChI_3D	1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,16,17,14,6,7,15,4,5,9,12,10,11,8,13,18,19,22,20,21,23/E:(2,3)(7,8)(19,20)(21,22)/F:1,2,3,16,17,14,6,7,15,4,5,9,12,10,11,8,13,18,22,19,20,21,23/E:(2,3)(7,8)(21,22)/CRV:23.6/rA:40nCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s8d9;s5d8;d6s7;s8;s9;s10;s14;s15s16;s11;d13;;;s13;s12s18d20d21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;/rC:-4.9854,-.1389,0;-4.9912,.8611,0;-4.1193,-.6389,0;.8679,-.4978,0;;-4.1221,1.3662,0;-3.2502,-.1338,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-3.2472,.8713,0;.8679,2.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;-1.5181,1.8763,0;1.7339,3.0135,0;-2.8851,2.2384,0;-1.8801,.5092,0;.0019,3.0135,0;-2.3826,1.3738,0;-5.4177,-.3902,0;-5.4253,1.1092,0;-4.1186,-1.1389,0;.8677,-.9978,0;-.4327,-.2506,0;-4.125,1.8662,0;-2.8172,-.3839,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;-1.5195,2.3763,0;.0019,3.5135,0;
Duplicates	DB07322
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07322.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07322.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07322.sdf