CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187410 (2529318)

Formula C₁₈H₂₂N₂O₄S

MW 362.44

InChIKey QTZIFBZYUGRNHQ-BUKGPZPNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 4.5031

PSA 106.87

MR 97.0321

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.72028

PM7_Total_Energy_ev -4237.99007

PM7_Electronic_Energy_ev -31592.44516

PM7_Dipole_Debye 4.9867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 375.23

PM7_COSMO_Volue_cubic_ang 427.25

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -4.91

PM7_Electronigativity_ev 4.91

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 2.846965044874823

OPENEYE_Name 2-(2-~{tert}-butylphenoxy)-~{N}-(4-sulfamoylphenyl)acetamide

SMILES c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2)S(=O)(=O)N

Canonical_SMILES O=C(Nc1ccc(cc1)S(=O)(=O)N)COc1ccccc1C(C)(C)C

InChI 1/C18H22N2O4S/c1-18(2,3)15-6-4-5-7-16(15)24-12-17(21)20-13-8-10-14(11-9-13)25(19,22)23/h4-11H,12H2,1-3H3,(H,20,21)(H2,19,22,23)/f/h20H,19H2

InChI_3D 1S/C18H22N2O4S/c1-18(2,3)15-6-4-5-7-16(15)24-12-17(21)20-13-8-10-14(11-9-13)25(19,22)23/h4-11H,12H2,1-3H3,(H,20,21)(H2,19,22,23)

AuxInfo 1/1/N:14,15,16,1,2,3,6,4,5,7,8,17,10,12,9,11,13,18,19,20,21,22,23,24,25/E:(1,2,3)(8,9)(10,11)(22,23)/F:m/E:m/CRV:25.6/rA:47nCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;;;s13;s9s14s15s16;;s10s13;d13;;;s11s17;s12s19d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3287,4.2579,0;-3.4612,5.7604,0;-.8675,1.5027,0;-5.1992,4.7605,0;-4.3317,6.263,0;.8675,1.5027,0;-3.4641,4.7604,0;0,2.0104,0;-5.2052,5.7656,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;1.735,2.0001,0;-6.9372,6.7656,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.5712,5.3996,0;-5.5712,7.1316,0;0,3.7604,0;-6.0712,6.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.328,3.7579,0;-3.0278,6.0098,0;-1.3012,1.7514,0;-5.6315,4.5092,0;-4.3303,6.763,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-1.116,3.8274,0;-.616,4.6934,0;-7.3702,6.5156,0;-6.9372,7.2656,0;-2.5981,3.7604,0;

Duplicates CHEMBL5187410

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187410.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187410.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187410.sdf

Formula	C₁₈H₂₂N₂O₄S
MW	362.44
InChIKey	QTZIFBZYUGRNHQ-BUKGPZPNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	4.5031
PSA	106.87
MR	97.0321
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.72028
PM7_Total_Energy_ev	-4237.99007
PM7_Electronic_Energy_ev	-31592.44516
PM7_Dipole_Debye	4.9867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	375.23
PM7_COSMO_Volue_cubic_ang	427.25
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-4.91
PM7_Electronigativity_ev	4.91
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	2.846965044874823
OPENEYE_Name	2-(2-~{tert}-butylphenoxy)-~{N}-(4-sulfamoylphenyl)acetamide
SMILES	c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2)S(=O)(=O)N
Canonical_SMILES	O=C(Nc1ccc(cc1)S(=O)(=O)N)COc1ccccc1C(C)(C)C
InChI	1/C18H22N2O4S/c1-18(2,3)15-6-4-5-7-16(15)24-12-17(21)20-13-8-10-14(11-9-13)25(19,22)23/h4-11H,12H2,1-3H3,(H,20,21)(H2,19,22,23)/f/h20H,19H2
InChI_3D	1S/C18H22N2O4S/c1-18(2,3)15-6-4-5-7-16(15)24-12-17(21)20-13-8-10-14(11-9-13)25(19,22)23/h4-11H,12H2,1-3H3,(H,20,21)(H2,19,22,23)
AuxInfo	1/1/N:14,15,16,1,2,3,6,4,5,7,8,17,10,12,9,11,13,18,19,20,21,22,23,24,25/E:(1,2,3)(8,9)(10,11)(22,23)/F:m/E:m/CRV:25.6/rA:47nCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;;;;s13;s9s14s15s16;;s10s13;d13;;;s11s17;s12s19d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3287,4.2579,0;-3.4612,5.7604,0;-.8675,1.5027,0;-5.1992,4.7605,0;-4.3317,6.263,0;.8675,1.5027,0;-3.4641,4.7604,0;0,2.0104,0;-5.2052,5.7656,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;1.735,2.0001,0;-6.9372,6.7656,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.5712,5.3996,0;-5.5712,7.1316,0;0,3.7604,0;-6.0712,6.2656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.328,3.7579,0;-3.0278,6.0098,0;-1.3012,1.7514,0;-5.6315,4.5092,0;-4.3303,6.763,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-1.116,3.8274,0;-.616,4.6934,0;-7.3702,6.5156,0;-6.9372,7.2656,0;-2.5981,3.7604,0;
Duplicates	CHEMBL5187410
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187410.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187410.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187410.sdf