CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07683 (7161)

Formula C₁₇H₁₇NO₄S₂

MW 363.45

InChIKey RZWYSEXQXOXWKA-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

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 0.86

logP 4.9137

PSA 120.09

MR 96.2265

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.2997

PM7_Total_Energy_ev -4038.86269

PM7_Electronic_Energy_ev -30268.24589

PM7_Dipole_Debye 6.47611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -1.239

PM7_COSMO_Area_square_ang 341.99

PM7_COSMO_Volue_cubic_ang 406.16

PM7_Electron_Affinity_ev 1.239

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 3.3046667002823717

OPENEYE_Name (2~{S})-2-(dibenzothiophen-3-ylsulfonylamino)-3-methyl-butanoic acid

SMILES c1ccc2c(c1)c3ccc(cc3s2)S(=O)(=O)NC(C(=O)O)C(C)C

Canonical_SMILES CC([C@@H](C(=O)O)NS(=O)(=O)c1ccc2c(c1)sc1c2cccc1)C

InChI 1/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,5,6,4,7,17,12,8,9,10,11,16,13,18,19,22,20,21,23,24/E:(1,2)(19,20)(21,22)/F:14,15,1,2,3,5,6,4,7,17,12,8,9,10,11,16,13,18,22,19,20,21,23,24/E:(1,2)(21,22)/CRV:24.6/rA:41cCCCCCCCCCCCCCCCCCNOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4s8;d5s8;s7d9;s6d7;;;;s13;s14s15s16;s16;d13;;;s13;s10s11;s12s18d20d21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s17;s18;s22;/rC:.3065,-.9587,0;;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;6.8168,-1.0389,0;8.9774,-.4629,0;9.0639,.9486,0;7.5658,-.3764,0;8.3149,.2861,0;6.9033,.3727,0;5.8685,-.7215,0;6.1226,-.8065,0;5.7241,1.1534,0;7.016,-2.0189,0;2.4666,1.122,0;5.9234,.1734,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.954,-1.3609,0;4.4295,1.2094,0;8.6029,-.7942,0;9.3086,-.8375,0;9.3519,-.1317,0;9.3952,.5741,0;8.7327,1.3231,0;9.4384,1.2799,0;7.8971,-.7509,0;7.9836,.6606,0;7.062,.8468,0;6.6415,-2.3501,0;

Duplicates DB07683

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07683.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07683.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07683.sdf

Formula	C₁₇H₁₇NO₄S₂
MW	363.45
InChIKey	RZWYSEXQXOXWKA-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
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	0.86
logP	4.9137
PSA	120.09
MR	96.2265
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.2997
PM7_Total_Energy_ev	-4038.86269
PM7_Electronic_Energy_ev	-30268.24589
PM7_Dipole_Debye	6.47611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-1.239
PM7_COSMO_Area_square_ang	341.99
PM7_COSMO_Volue_cubic_ang	406.16
PM7_Electron_Affinity_ev	1.239
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	3.3046667002823717
OPENEYE_Name	(2~{S})-2-(dibenzothiophen-3-ylsulfonylamino)-3-methyl-butanoic acid
SMILES	c1ccc2c(c1)c3ccc(cc3s2)S(=O)(=O)NC(C(=O)O)C(C)C
Canonical_SMILES	CC([C@@H](C(=O)O)NS(=O)(=O)c1ccc2c(c1)sc1c2cccc1)C
InChI	1/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,5,6,4,7,17,12,8,9,10,11,16,13,18,19,22,20,21,23,24/E:(1,2)(19,20)(21,22)/F:14,15,1,2,3,5,6,4,7,17,12,8,9,10,11,16,13,18,22,19,20,21,23,24/E:(1,2)(21,22)/CRV:24.6/rA:41cCCCCCCCCCCCCCCCCCNOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4s8;d5s8;s7d9;s6d7;;;;s13;s14s15s16;s16;d13;;;s13;s10s11;s12s18d20d21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s17;s18;s22;/rC:.3065,-.9587,0;;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;6.8168,-1.0389,0;8.9774,-.4629,0;9.0639,.9486,0;7.5658,-.3764,0;8.3149,.2861,0;6.9033,.3727,0;5.8685,-.7215,0;6.1226,-.8065,0;5.7241,1.1534,0;7.016,-2.0189,0;2.4666,1.122,0;5.9234,.1734,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.954,-1.3609,0;4.4295,1.2094,0;8.6029,-.7942,0;9.3086,-.8375,0;9.3519,-.1317,0;9.3952,.5741,0;8.7327,1.3231,0;9.4384,1.2799,0;7.8971,-.7509,0;7.9836,.6606,0;7.062,.8468,0;6.6415,-2.3501,0;
Duplicates	DB07683
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07683.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07683.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07683.sdf