CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192976_t0 (2535427)

Formula C₁₉H₁₈N₄O₄S

MW 398.44

InChIKey PEIIORGUXSENFJ-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.7582

PSA 116.32

MR 109.579

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.77736

PM7_Total_Energy_ev -4677.36301

PM7_Electronic_Energy_ev -34816.83459

PM7_Dipole_Debye 10.02115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -1.274

PM7_COSMO_Area_square_ang 403.91

PM7_COSMO_Volue_cubic_ang 447.68

PM7_Electron_Affinity_ev 1.274

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 3.4486310642621287

OPENEYE_Name 1-[(~{E})-(1-allyl-2-oxo-indolin-3-ylidene)amino]-3-(4-methylsulfonylphenyl)urea

SMILES c1ccc2c(c1)C(=NNC(=O)Nc3ccc(cc3)S(=O)(=O)C)C(=O)N2CC=C

Canonical_SMILES C=CCN1C(=O)/C(=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)/c2c1cccc2

InChI 1/C19H18N4O4S/c1-3-12-23-16-7-5-4-6-15(16)17(18(23)24)21-22-19(25)20-13-8-10-14(11-9-13)28(2,26)27/h3-11H,1,12H2,2H3,(H2,20,22,25)/f/h20,22H

InChI_3D 1S/C19H18N4O4S/c1-3-12-23-16-7-5-4-6-15(16)17(18(23)24)21-22-19(25)20-13-8-10-14(11-9-13)28(2,26)27/h3-11H,1,12H2,2H3,(H2,20,22,25)/b21-17+

AuxInfo 1/1/N:15,18,16,1,2,3,4,5,6,7,8,19,11,12,9,10,13,14,17,22,20,23,21,24,25,26,27,28/E:(8,9)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s13;;d15;;;s16;w13;s10s14s19;s11s17;s17s20;d14;d17;;;s12s18d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s18;s18;s18;s19;s19;s22;s23;/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;2.6427,3.9622,0;3.3118,3.219,0;4.2899,-2.4226,0;6.8161,-7.3958,0;3.0028,2.268,0;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;2.7972,4.4377,0;2.1536,3.8582,0;3.8009,3.323,0;6.3405,-7.5503,0;7.2916,-7.2413,0;6.9706,-7.8713,0;3.4783,2.1135,0;2.5273,2.4225,0;5.6026,-2.259,0;4.3155,-1.1,0;

Duplicates CHEMBL5192976_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192976_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192976_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192976_t0.sdf

Formula	C₁₉H₁₈N₄O₄S
MW	398.44
InChIKey	PEIIORGUXSENFJ-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.7582
PSA	116.32
MR	109.579
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.77736
PM7_Total_Energy_ev	-4677.36301
PM7_Electronic_Energy_ev	-34816.83459
PM7_Dipole_Debye	10.02115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-1.274
PM7_COSMO_Area_square_ang	403.91
PM7_COSMO_Volue_cubic_ang	447.68
PM7_Electron_Affinity_ev	1.274
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	3.4486310642621287
OPENEYE_Name	1-[(~{E})-(1-allyl-2-oxo-indolin-3-ylidene)amino]-3-(4-methylsulfonylphenyl)urea
SMILES	c1ccc2c(c1)C(=NNC(=O)Nc3ccc(cc3)S(=O)(=O)C)C(=O)N2CC=C
Canonical_SMILES	C=CCN1C(=O)/C(=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)/c2c1cccc2
InChI	1/C19H18N4O4S/c1-3-12-23-16-7-5-4-6-15(16)17(18(23)24)21-22-19(25)20-13-8-10-14(11-9-13)28(2,26)27/h3-11H,1,12H2,2H3,(H2,20,22,25)/f/h20,22H
InChI_3D	1S/C19H18N4O4S/c1-3-12-23-16-7-5-4-6-15(16)17(18(23)24)21-22-19(25)20-13-8-10-14(11-9-13)28(2,26)27/h3-11H,1,12H2,2H3,(H2,20,22,25)/b21-17+
AuxInfo	1/1/N:15,18,16,1,2,3,4,5,6,7,8,19,11,12,9,10,13,14,17,22,20,23,21,24,25,26,27,28/E:(8,9)(10,11)(26,27)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s13;;d15;;;s16;w13;s10s14s19;s11s17;s17s20;d14;d17;;;s12s18d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s18;s18;s18;s19;s19;s22;s23;/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;2.6427,3.9622,0;3.3118,3.219,0;4.2899,-2.4226,0;6.8161,-7.3958,0;3.0028,2.268,0;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;2.7972,4.4377,0;2.1536,3.8582,0;3.8009,3.323,0;6.3405,-7.5503,0;7.2916,-7.2413,0;6.9706,-7.8713,0;3.4783,2.1135,0;2.5273,2.4225,0;5.6026,-2.259,0;4.3155,-1.1,0;
Duplicates	CHEMBL5192976_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192976_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192976_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192976_t0.sdf