CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106749 (7156)

Formula C₂₂H₂₁N₃O₄S

MW 423.49

InChIKey OJUNZBGNMUTVGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 6.1848

PSA 106.61

MR 114.414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.23293

PM7_Total_Energy_ev -4899.3606

PM7_Electronic_Energy_ev -42990.82521

PM7_Dipole_Debye 8.2289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 386.94

PM7_COSMO_Volue_cubic_ang 492.63

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -4.8605

PM7_Electronigativity_ev 4.8605

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 2.9083417764372768

OPENEYE_Name ~{N}-(3,4-dimethylisoxazol-5-yl)-2-[4-(4,5-dimethyloxazol-2-yl)phenyl]benzenesulfonamide

SMILES c1ccc(c(c1)c2ccc(cc2)c3nc(c(o3)C)C)S(=O)(=O)Nc4c(c(no4)C)C

Canonical_SMILES Cc1c(C)noc1NS(=O)(=O)c1ccccc1c1ccc(cc1)c1oc(c(n1)C)C

InChI 1/C22H21N3O4S/c1-13-14(2)24-29-21(13)25-30(26,27)20-8-6-5-7-19(20)17-9-11-18(12-10-17)22-23-15(3)16(4)28-22/h5-12,25H,1-4H3

InChI_3D 1S/C22H21N3O4S/c1-13-14(2)24-29-21(13)25-30(26,27)20-8-6-5-7-19(20)17-9-11-18(12-10-17)22-23-15(3)16(4)28-22/h5-12,25H,1-4H3

AuxInfo 1/0/N:19,20,21,22,1,2,3,8,4,5,6,7,12,14,15,16,9,10,11,13,17,18,23,24,25,26,27,28,29,30/E:(9,10)(11,12)(26,27)/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;s6d7;d3s9;;d8s11;s12;;d15;d12;s10;s12;s14;s15;s16;s15d18;d14;s17;;;s16s18;s17s24;s13s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:-2.2493,5.9164,0;-2.9942,5.2491,0;-1.2972,5.6105,0;.7867,3.1141,0;1.3173,4.766,0;1.7437,2.8067,0;2.2743,4.4586,0;-2.7848,4.2659,0;.5783,4.0922,0;2.4924,3.4774,0;-1.0878,4.6274,0;;-1.8305,3.9501,0;1.0015,0,0;4.7595,2.2223,0;5.0641,3.1749,0;-.3065,.9518,0;3.4445,3.1716,0;-.5888,-.8082,0;1.5883,-.8097,0;5.35,1.4153,0;6.0146,3.4854,0;3.7581,2.2203,0;1.3133,.9518,0;-1.2577,1.2604,0;-.4879,2.4468,0;-2.4441,2.0302,0;4.2557,3.7639,0;.5008,1.5426,0;-1.466,2.2385,0;-2.3535,6.4054,0;-3.4695,5.4041,0;-.9263,5.9458,0;.4158,2.7788,0;1.211,5.2546,0;1.8479,2.3177,0;2.6438,4.7955,0;-3.1572,3.9323,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;4.9465,1.12,0;5.7535,1.7105,0;5.6453,1.0118,0;6.1699,3.0102,0;5.8593,3.9607,0;6.4899,3.6407,0;-1.6291,.9257,0;

Duplicates CHEMBL106749

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106749.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106749.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106749.sdf

Formula	C₂₂H₂₁N₃O₄S
MW	423.49
InChIKey	OJUNZBGNMUTVGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	6.1848
PSA	106.61
MR	114.414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.23293
PM7_Total_Energy_ev	-4899.3606
PM7_Electronic_Energy_ev	-42990.82521
PM7_Dipole_Debye	8.2289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	386.94
PM7_COSMO_Volue_cubic_ang	492.63
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-4.8605
PM7_Electronigativity_ev	4.8605
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	2.9083417764372768
OPENEYE_Name	~{N}-(3,4-dimethylisoxazol-5-yl)-2-[4-(4,5-dimethyloxazol-2-yl)phenyl]benzenesulfonamide
SMILES	c1ccc(c(c1)c2ccc(cc2)c3nc(c(o3)C)C)S(=O)(=O)Nc4c(c(no4)C)C
Canonical_SMILES	Cc1c(C)noc1NS(=O)(=O)c1ccccc1c1ccc(cc1)c1oc(c(n1)C)C
InChI	1/C22H21N3O4S/c1-13-14(2)24-29-21(13)25-30(26,27)20-8-6-5-7-19(20)17-9-11-18(12-10-17)22-23-15(3)16(4)28-22/h5-12,25H,1-4H3
InChI_3D	1S/C22H21N3O4S/c1-13-14(2)24-29-21(13)25-30(26,27)20-8-6-5-7-19(20)17-9-11-18(12-10-17)22-23-15(3)16(4)28-22/h5-12,25H,1-4H3
AuxInfo	1/0/N:19,20,21,22,1,2,3,8,4,5,6,7,12,14,15,16,9,10,11,13,17,18,23,24,25,26,27,28,29,30/E:(9,10)(11,12)(26,27)/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;s6d7;d3s9;;d8s11;s12;;d15;d12;s10;s12;s14;s15;s16;s15d18;d14;s17;;;s16s18;s17s24;s13s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:-2.2493,5.9164,0;-2.9942,5.2491,0;-1.2972,5.6105,0;.7867,3.1141,0;1.3173,4.766,0;1.7437,2.8067,0;2.2743,4.4586,0;-2.7848,4.2659,0;.5783,4.0922,0;2.4924,3.4774,0;-1.0878,4.6274,0;;-1.8305,3.9501,0;1.0015,0,0;4.7595,2.2223,0;5.0641,3.1749,0;-.3065,.9518,0;3.4445,3.1716,0;-.5888,-.8082,0;1.5883,-.8097,0;5.35,1.4153,0;6.0146,3.4854,0;3.7581,2.2203,0;1.3133,.9518,0;-1.2577,1.2604,0;-.4879,2.4468,0;-2.4441,2.0302,0;4.2557,3.7639,0;.5008,1.5426,0;-1.466,2.2385,0;-2.3535,6.4054,0;-3.4695,5.4041,0;-.9263,5.9458,0;.4158,2.7788,0;1.211,5.2546,0;1.8479,2.3177,0;2.6438,4.7955,0;-3.1572,3.9323,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;4.9465,1.12,0;5.7535,1.7105,0;5.6453,1.0118,0;6.1699,3.0102,0;5.8593,3.9607,0;6.4899,3.6407,0;-1.6291,.9257,0;
Duplicates	CHEMBL106749
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106749.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106749.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106749.sdf