CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100333_t1 (356)

Formula C₂₈H₂₄N₆O₄S

MW 540.6

InChIKey JRWNGSOUJJAUPR-XZKVSYQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.35

logP 6.3955

PSA 181.44

MR 148.245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.88035

PM7_Total_Energy_ev -6236.73632

PM7_Electronic_Energy_ev -56714.22524

PM7_Dipole_Debye 3.43754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.214

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 519.91

PM7_COSMO_Volue_cubic_ang 607.21

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 8.214

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -4.4095

PM7_Electronigativity_ev 4.4095

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 2.5553542186883953

OPENEYE_Name 3-amino-~{N}-[(1~{R})-2-oxo-1-phenyl-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-1~{H}-indazole-5-carboxamide

SMILES c1ccc(cc1)C(C(=O)Nc2ccc(cc2)c3ccccc3S(=O)(=O)N)NC(=O)c4ccc5c(c4)c(n[nH]5)N

Canonical_SMILES O=C([C@@H](c1ccccc1)NC(=O)c1ccc2c(c1)c(N)n[nH]2)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N

InChI 1/C28H24N6O4S/c29-26-22-16-19(12-15-23(22)33-34-26)27(35)32-25(18-6-2-1-3-7-18)28(36)31-20-13-10-17(11-14-20)21-8-4-5-9-24(21)39(30,37)38/h1-16,25H,(H,31,36)(H,32,35)(H3,29,33,34)(H2,30,37,38)/f/h31-33H,29-30H2

InChI_3D 1S/C28H24N6O4S/c29-26-22-16-19(12-15-23(22)33-34-26)27(35)32-25(18-6-2-1-3-7-18)28(36)31-20-13-10-17(11-14-20)21-8-4-5-9-24(21)39(30,37)38/h1-16,25H,(H,31,36)(H,32,35)(H3,29,33,34)(H2,30,37,38)/t25-/m1/s1

AuxInfo 1/1/N:1,3,4,2,5,10,11,6,15,7,8,9,13,14,12,16,18,21,20,23,19,17,22,24,28,25,26,27,31,32,33,34,29,30,35,36,37,38,39/E:(2,3)(6,7)(10,11)(13,14)(37,38)/F:m/E:m/CRV:39.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3;d4;d9;d7;s8;s5;;s16;s7d8;d6s18;s9d16;d10s11;s12d17;s13d14;d15s19;s17;s20;;s21s27;s22;d25s29;s25;;s23s27;s26s28;d26;d27;;;s24s32d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s29;s31;s31;s32;s32;s33;s34;/rC:.1555,-5.2564,0;-7.1229,3.8417,0;.6568,-4.3911,0;-.8445,-5.2607,0;-6.6292,4.7114,0;-6.6216,2.9764,0;-3.7393,1.4708,0;-5.2406,.6012,0;0,1.0058,0;.153,-3.5213,0;-1.3483,-4.3909,0;.868,1.5137,0;-3.2355,.6009,0;-4.7368,-.2687,0;-5.624,4.7158,0;.868,-.4979,0;1.736,-.0013,0;-4.7393,1.4665,0;-5.6164,2.9808,0;;-.8521,-3.5167,0;1.736,1.0058,0;-3.7317,-.2732,0;-5.1125,3.8505,0;2.6938,-.3126,0;-.8653,-.5012,0;-2.2305,-1.1371,0;-1.7292,-2.0024,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;-3.1125,3.8592,0;-3.2305,-1.1385,0;-.8639,-1.5012,0;-1.732,-.0024,0;-1.7317,-.2704,0;-4.1169,4.8548,0;-4.1082,2.8548,0;-4.1125,3.8548,0;.4061,-5.6891,0;-7.6229,3.8396,0;1.1568,-4.3911,0;-1.0933,-5.6944,0;-6.8817,5.1429,0;-6.8704,2.5427,0;-3.4905,1.9045,0;-5.7406,.6012,0;-.4337,1.2545,0;.4037,-3.0886,0;-1.8483,-4.393,0;.868,2.0137,0;-2.7355,.6031,0;-4.9875,-.7013,0;-5.3772,5.1506,0;.8677,-.9979,0;-2.1619,-2.253,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;-2.8644,4.2933,0;-2.8607,3.4273,0;-3.4799,-1.5719,0;-.4306,-1.7506,0;

Duplicates CHEMBL100333_t1;CHEMBL101787_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100333_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100333_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100333_t1.sdf

Formula	C₂₈H₂₄N₆O₄S
MW	540.6
InChIKey	JRWNGSOUJJAUPR-XZKVSYQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.35
logP	6.3955
PSA	181.44
MR	148.245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.88035
PM7_Total_Energy_ev	-6236.73632
PM7_Electronic_Energy_ev	-56714.22524
PM7_Dipole_Debye	3.43754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.214
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	519.91
PM7_COSMO_Volue_cubic_ang	607.21
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	8.214
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-4.4095
PM7_Electronigativity_ev	4.4095
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	2.5553542186883953
OPENEYE_Name	3-amino-~{N}-[(1~{R})-2-oxo-1-phenyl-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-1~{H}-indazole-5-carboxamide
SMILES	c1ccc(cc1)C(C(=O)Nc2ccc(cc2)c3ccccc3S(=O)(=O)N)NC(=O)c4ccc5c(c4)c(n[nH]5)N
Canonical_SMILES	O=C([C@@H](c1ccccc1)NC(=O)c1ccc2c(c1)c(N)n[nH]2)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChI	1/C28H24N6O4S/c29-26-22-16-19(12-15-23(22)33-34-26)27(35)32-25(18-6-2-1-3-7-18)28(36)31-20-13-10-17(11-14-20)21-8-4-5-9-24(21)39(30,37)38/h1-16,25H,(H,31,36)(H,32,35)(H3,29,33,34)(H2,30,37,38)/f/h31-33H,29-30H2
InChI_3D	1S/C28H24N6O4S/c29-26-22-16-19(12-15-23(22)33-34-26)27(35)32-25(18-6-2-1-3-7-18)28(36)31-20-13-10-17(11-14-20)21-8-4-5-9-24(21)39(30,37)38/h1-16,25H,(H,31,36)(H,32,35)(H3,29,33,34)(H2,30,37,38)/t25-/m1/s1
AuxInfo	1/1/N:1,3,4,2,5,10,11,6,15,7,8,9,13,14,12,16,18,21,20,23,19,17,22,24,28,25,26,27,31,32,33,34,29,30,35,36,37,38,39/E:(2,3)(6,7)(10,11)(13,14)(37,38)/F:m/E:m/CRV:39.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s3;d4;d9;d7;s8;s5;;s16;s7d8;d6s18;s9d16;d10s11;s12d17;s13d14;d15s19;s17;s20;;s21s27;s22;d25s29;s25;;s23s27;s26s28;d26;d27;;;s24s32d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s29;s31;s31;s32;s32;s33;s34;/rC:.1555,-5.2564,0;-7.1229,3.8417,0;.6568,-4.3911,0;-.8445,-5.2607,0;-6.6292,4.7114,0;-6.6216,2.9764,0;-3.7393,1.4708,0;-5.2406,.6012,0;0,1.0058,0;.153,-3.5213,0;-1.3483,-4.3909,0;.868,1.5137,0;-3.2355,.6009,0;-4.7368,-.2687,0;-5.624,4.7158,0;.868,-.4979,0;1.736,-.0013,0;-4.7393,1.4665,0;-5.6164,2.9808,0;;-.8521,-3.5167,0;1.736,1.0058,0;-3.7317,-.2732,0;-5.1125,3.8505,0;2.6938,-.3126,0;-.8653,-.5012,0;-2.2305,-1.1371,0;-1.7292,-2.0024,0;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;-3.1125,3.8592,0;-3.2305,-1.1385,0;-.8639,-1.5012,0;-1.732,-.0024,0;-1.7317,-.2704,0;-4.1169,4.8548,0;-4.1082,2.8548,0;-4.1125,3.8548,0;.4061,-5.6891,0;-7.6229,3.8396,0;1.1568,-4.3911,0;-1.0933,-5.6944,0;-6.8817,5.1429,0;-6.8704,2.5427,0;-3.4905,1.9045,0;-5.7406,.6012,0;-.4337,1.2545,0;.4037,-3.0886,0;-1.8483,-4.393,0;.868,2.0137,0;-2.7355,.6031,0;-4.9875,-.7013,0;-5.3772,5.1506,0;.8677,-.9979,0;-2.1619,-2.253,0;2.8483,1.7923,0;3.4918,-1.3677,0;2.6682,-1.6352,0;-2.8644,4.2933,0;-2.8607,3.4273,0;-3.4799,-1.5719,0;-.4306,-1.7506,0;
Duplicates	CHEMBL100333_t1;CHEMBL101787_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100333_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100333_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100333_t1.sdf