CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188885 (2530897)

Formula C₁₈H₁₇N₃O₄S₂

MW 403.47

InChIKey OFOIBULGTCOPNO-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 4.7585

PSA 139.21

MR 104.988

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.94058

PM7_Total_Energy_ev -4532.38948

PM7_Electronic_Energy_ev -35492.09065

PM7_Dipole_Debye 3.89489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 369.2

PM7_COSMO_Volue_cubic_ang 444.06

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 7.385

PM7_Global_Hardness_ev 3.6925

PM7_Global_Softness_ev 0.2708192281651997

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -0.923125

PM7_Electrophilicity_ev 3.36968615436696

OPENEYE_Name [4-[4-[methyl(o-tolyl)carbamoyl]thiazol-2-yl]phenyl] sulfamate

SMILES c1ccc(c(c1)C)N(C(=O)c2csc(n2)c3ccc(cc3)OS(=O)(=O)N)C

Canonical_SMILES O=C(N(c1ccccc1C)C)c1csc(n1)c1ccc(cc1)OS(=O)(=O)N

InChI 1/C18H17N3O4S2/c1-12-5-3-4-6-16(12)21(2)18(22)15-11-26-17(20-15)13-7-9-14(10-8-13)25-27(19,23)24/h3-11H,1-2H3,(H2,19,23,24)/f/h19H2

InChI_3D 1S/C18H17N3O4S2/c1-12-5-3-4-6-16(12)21(2)18(22)15-11-26-17(20-15)13-7-9-14(10-8-13)25-27(19,23)24/h3-11H,1-2H3,(H2,19,23,24)

AuxInfo 1/1/N:17,18,1,2,5,6,3,4,7,8,9,11,10,13,14,12,15,16,20,19,21,22,23,24,25,26,27/E:(7,8)(9,10)(23,24)/F:m/E:m/CRV:27.6/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9;s10;s14;s11;;s14d15;;s12s16s18;d16;;;s13;s9s15;s20d23d24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s20;s20;/rC:-3.3559,-3.1355,0;-2.3618,-3.2442,0;3.0049,.5874,0;2.4709,2.2382,0;-3.7641,-2.2226,0;-1.7699,-2.4318,0;3.9613,.8967,0;3.4274,2.5475,0;-.3065,.9519,0;2.2646,1.2597,0;-3.1722,-1.4101,0;-2.1721,-1.5106,0;4.1774,1.8784,0;;1.3131,.9519,0;-.5889,-.8082,0;-3.8866,.1874,0;-1.9888,.2117,0;1.0014,0,0;7.327,1.0767,0;-1.5832,-.7024,0;-.1833,-1.7223,0;7.2548,2.4891,0;5.9146,1.0046,0;5.8425,2.4169,0;.5007,1.5426,0;6.5847,1.7468,0;-3.6504,-3.5396,0;-2.1597,-3.7016,0;2.8996,.0986,0;2.0993,2.5727,0;-4.2614,-2.1704,0;-1.2729,-2.4862,0;4.3314,.5606,0;3.5305,3.0368,0;-.7821,1.1062,0;-4.343,-.0167,0;-3.4302,.3915,0;-4.0907,.6439,0;-1.5317,.4145,0;-2.4458,.0089,0;-2.1915,.6687,0;7.2224,.5878,0;7.8027,1.2306,0;

Duplicates CHEMBL5188885

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188885.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188885.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188885.sdf

Formula	C₁₈H₁₇N₃O₄S₂
MW	403.47
InChIKey	OFOIBULGTCOPNO-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	4.7585
PSA	139.21
MR	104.988
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.94058
PM7_Total_Energy_ev	-4532.38948
PM7_Electronic_Energy_ev	-35492.09065
PM7_Dipole_Debye	3.89489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	369.2
PM7_COSMO_Volue_cubic_ang	444.06
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	7.385
PM7_Global_Hardness_ev	3.6925
PM7_Global_Softness_ev	0.2708192281651997
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-0.923125
PM7_Electrophilicity_ev	3.36968615436696
OPENEYE_Name	[4-[4-[methyl(o-tolyl)carbamoyl]thiazol-2-yl]phenyl] sulfamate
SMILES	c1ccc(c(c1)C)N(C(=O)c2csc(n2)c3ccc(cc3)OS(=O)(=O)N)C
Canonical_SMILES	O=C(N(c1ccccc1C)C)c1csc(n1)c1ccc(cc1)OS(=O)(=O)N
InChI	1/C18H17N3O4S2/c1-12-5-3-4-6-16(12)21(2)18(22)15-11-26-17(20-15)13-7-9-14(10-8-13)25-27(19,23)24/h3-11H,1-2H3,(H2,19,23,24)/f/h19H2
InChI_3D	1S/C18H17N3O4S2/c1-12-5-3-4-6-16(12)21(2)18(22)15-11-26-17(20-15)13-7-9-14(10-8-13)25-27(19,23)24/h3-11H,1-2H3,(H2,19,23,24)
AuxInfo	1/1/N:17,18,1,2,5,6,3,4,7,8,9,11,10,13,14,12,15,16,20,19,21,22,23,24,25,26,27/E:(7,8)(9,10)(23,24)/F:m/E:m/CRV:27.6/rA:44nCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;s3d4;d5;d6s11;s7d8;d9;s10;s14;s11;;s14d15;;s12s16s18;d16;;;s13;s9s15;s20d23d24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s20;s20;/rC:-3.3559,-3.1355,0;-2.3618,-3.2442,0;3.0049,.5874,0;2.4709,2.2382,0;-3.7641,-2.2226,0;-1.7699,-2.4318,0;3.9613,.8967,0;3.4274,2.5475,0;-.3065,.9519,0;2.2646,1.2597,0;-3.1722,-1.4101,0;-2.1721,-1.5106,0;4.1774,1.8784,0;;1.3131,.9519,0;-.5889,-.8082,0;-3.8866,.1874,0;-1.9888,.2117,0;1.0014,0,0;7.327,1.0767,0;-1.5832,-.7024,0;-.1833,-1.7223,0;7.2548,2.4891,0;5.9146,1.0046,0;5.8425,2.4169,0;.5007,1.5426,0;6.5847,1.7468,0;-3.6504,-3.5396,0;-2.1597,-3.7016,0;2.8996,.0986,0;2.0993,2.5727,0;-4.2614,-2.1704,0;-1.2729,-2.4862,0;4.3314,.5606,0;3.5305,3.0368,0;-.7821,1.1062,0;-4.343,-.0167,0;-3.4302,.3915,0;-4.0907,.6439,0;-1.5317,.4145,0;-2.4458,.0089,0;-2.1915,.6687,0;7.2224,.5878,0;7.8027,1.2306,0;
Duplicates	CHEMBL5188885
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188885.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188885.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188885.sdf