CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188287_t1 (2530257)

Formula C₁₆H₁₄N₄O₄S

MW 358.37

InChIKey GQYYOJRAEKSJOR-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 4.7466

PSA 132.36

MR 93.2114

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.34654

PM7_Total_Energy_ev -4254.63465

PM7_Electronic_Energy_ev -29202.60738

PM7_Dipole_Debye 12.07675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -1.347

PM7_COSMO_Area_square_ang 358.23

PM7_COSMO_Volue_cubic_ang 388.97

PM7_Electron_Affinity_ev 1.347

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -5.199

PM7_Electronigativity_ev 5.199

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 3.5085151869158877

OPENEYE_Name (1~{E})-1-[(2-hydroxy-1~{H}-indol-3-yl)imino]-3-(4-methylsulfonylphenyl)urea

SMILES c1ccc2c(c1)c(c([nH]2)O)N=NC(=O)Nc3ccc(cc3)S(=O)(=O)C

Canonical_SMILES O=C(Nc1ccc(cc1)S(=O)(=O)C)/N=N/c1c(O)[nH]c2c1cccc2

InChI 1/C16H14N4O4S/c1-25(23,24)11-8-6-10(7-9-11)17-16(22)20-19-14-12-4-2-3-5-13(12)18-15(14)21/h2-9,18,21H,1H3,(H,17,22)/f/h17H

InChI_3D 1S/C16H14N4O4S/c1-25(23,24)11-8-6-10(7-9-11)17-16(22)20-19-14-12-4-2-3-5-13(12)18-15(14)21/h2-9,18,21H,1H3,(H,17,22)/b20-19+

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,11,12,9,10,13,14,15,19,18,17,20,21,22,23,24,25/E:(6,7)(8,9)(23,24)/F:m/E:m/CRV:25.6/rA:39nCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;d13;;;s13;s10s14;s11s15;s15w17;s14;d15;;;s12s16d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s18;s19;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.9056,-4.3228,0;6.5558,-3.7868,0;5.2162,-5.2788,0;6.8663,-4.7428,0;1.736,-.0012,0;1.736,1.0058,0;5.577,-3.5816,0;6.1981,-5.4937,0;2.6938,-.3125,0;3.2858,.5023,0;4.2899,-2.4226,0;6.8161,-7.3958,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.268,-2.6306,0;3.9809,-1.4715,0;4.2858,.5024,0;3.6207,-3.1657,0;5.556,-6.7537,0;7.4582,-6.1358,0;6.5071,-6.4447,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.4167,-4.2181,0;6.8898,-3.4147,0;4.8805,-5.6494,0;7.3557,-4.8453,0;6.3405,-7.5503,0;7.2916,-7.2413,0;6.9706,-7.8713,0;2.8483,1.7924,0;5.6026,-2.259,0;4.5358,.9354,0;

Duplicates CHEMBL5188287_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188287_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188287_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188287_t1.sdf

Formula	C₁₆H₁₄N₄O₄S
MW	358.37
InChIKey	GQYYOJRAEKSJOR-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	4.7466
PSA	132.36
MR	93.2114
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.34654
PM7_Total_Energy_ev	-4254.63465
PM7_Electronic_Energy_ev	-29202.60738
PM7_Dipole_Debye	12.07675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-1.347
PM7_COSMO_Area_square_ang	358.23
PM7_COSMO_Volue_cubic_ang	388.97
PM7_Electron_Affinity_ev	1.347
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-5.199
PM7_Electronigativity_ev	5.199
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	3.5085151869158877
OPENEYE_Name	(1~{E})-1-[(2-hydroxy-1~{H}-indol-3-yl)imino]-3-(4-methylsulfonylphenyl)urea
SMILES	c1ccc2c(c1)c(c([nH]2)O)N=NC(=O)Nc3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	O=C(Nc1ccc(cc1)S(=O)(=O)C)/N=N/c1c(O)[nH]c2c1cccc2
InChI	1/C16H14N4O4S/c1-25(23,24)11-8-6-10(7-9-11)17-16(22)20-19-14-12-4-2-3-5-13(12)18-15(14)21/h2-9,18,21H,1H3,(H,17,22)/f/h17H
InChI_3D	1S/C16H14N4O4S/c1-25(23,24)11-8-6-10(7-9-11)17-16(22)20-19-14-12-4-2-3-5-13(12)18-15(14)21/h2-9,18,21H,1H3,(H,17,22)/b20-19+
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,11,12,9,10,13,14,15,19,18,17,20,21,22,23,24,25/E:(6,7)(8,9)(23,24)/F:m/E:m/CRV:25.6/rA:39nCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;d13;;;s13;s10s14;s11s15;s15w17;s14;d15;;;s12s16d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s18;s19;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;4.9056,-4.3228,0;6.5558,-3.7868,0;5.2162,-5.2788,0;6.8663,-4.7428,0;1.736,-.0012,0;1.736,1.0058,0;5.577,-3.5816,0;6.1981,-5.4937,0;2.6938,-.3125,0;3.2858,.5023,0;4.2899,-2.4226,0;6.8161,-7.3958,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.268,-2.6306,0;3.9809,-1.4715,0;4.2858,.5024,0;3.6207,-3.1657,0;5.556,-6.7537,0;7.4582,-6.1358,0;6.5071,-6.4447,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.4167,-4.2181,0;6.8898,-3.4147,0;4.8805,-5.6494,0;7.3557,-4.8453,0;6.3405,-7.5503,0;7.2916,-7.2413,0;6.9706,-7.8713,0;2.8483,1.7924,0;5.6026,-2.259,0;4.5358,.9354,0;
Duplicates	CHEMBL5188287_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188287_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188287_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188287_t1.sdf