CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187901 (2529844)

Formula C₂₂H₂₄N₂O₄S

MW 412.5

InChIKey DNSVKTPDWDLHAH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 4.8913

PSA 84.09

MR 115.015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.82014

PM7_Total_Energy_ev -4754.51768

PM7_Electronic_Energy_ev -41513.63639

PM7_Dipole_Debye 5.13053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.37

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 394.31

PM7_COSMO_Volue_cubic_ang 490.63

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 8.37

PM7_Energy_Gap_ev 7.834

PM7_Global_Hardness_ev 3.917

PM7_Global_Softness_ev 0.2552974214960429

PM7_Chemical_Potential_ev -4.453

PM7_Electronigativity_ev 4.453

PM7_Back_Donation_Energy_ev -0.97925

PM7_Electrophilicity_ev 2.5311729640030634

OPENEYE_Name ~{N}-[1-(cyclopropanecarbonyl)indolin-5-yl]-5-cyclopropyl-2-methoxy-benzenesulfonamide

SMILES c1cc(c(cc1C2CC2)S(=O)(=O)Nc3ccc4c(c3)CCN4C(=O)C5CC5)OC

Canonical_SMILES COc1ccc(cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(=O)C1CC1)C1CC1

InChI 1/C22H24N2O4S/c1-28-20-9-6-16(14-2-3-14)13-21(20)29(26,27)23-18-7-8-19-17(12-18)10-11-24(19)22(25)15-4-5-15/h6-9,12-15,23H,2-5,10-11H2,1H3

InChI_3D 1S/C22H24N2O4S/c1-28-20-9-6-16(14-2-3-14)13-21(20)29(26,27)23-18-7-8-19-17(12-18)10-11-24(19)22(25)15-4-5-15/h6-9,12-15,23H,2-5,10-11H2,1H3

AuxInfo 1/0/N:22,15,16,17,18,1,3,2,4,14,19,5,6,20,21,7,8,10,9,11,12,13,24,23,25,26,27,28,29/E:(2,3)(4,5)(26,27)/CRV:29.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s5;s2d8;s3d5;s4;s6d11;;s8;;s15;;s17;s14;s7s15s16;s13s17s18;;s9s13s19;s10;d13;;;s11s22;s12s24d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s24;/rC:-.8595,-4.5116,0;.868,1.5138,0;0,1.0058,0;-1.7277,-4.0154,0;.868,-.4978,0;.0058,-3.0077,0;.0073,-4.0129,0;1.736,-.0012,0;1.736,1.0058,0;;-1.7292,-3.0102,0;-.8624,-2.5012,0;3.0028,2.268,0;2.6938,-.3125,0;1.1808,-5.8296,0;2.1657,-5.6563,0;3.9467,3.4772,0;4.8298,3.008,0;3.2858,.5023,0;1.5228,-4.8879,0;3.981,2.4759,0;-3.4612,-3.0178,0;2.6938,1.3169,0;-.8653,-.5013,0;2.3337,3.0111,0;-1.8639,-1.5027,0;.1361,-1.4998,0;-2.5974,-2.514,0;-.8639,-1.5013,0;-.8588,-5.0116,0;.868,2.0138,0;-.4337,1.2545,0;-2.16,-4.2667,0;.8677,-.9978,0;.4392,-2.7583,0;3.1268,-.5625,0;2.4904,-.7693,0;1.1808,-6.3296,0;.6884,-5.743,0;2.599,-5.4068,0;2.3364,-6.1263,0;4.1012,3.9527,0;3.4516,3.5469,0;5.1648,2.6368,0;5.1374,3.4023,0;3.6573,.8369,0;3.6574,.1677,0;1.8445,-4.5051,0;4.1686,2.0124,0;-3.7131,-2.5859,0;-3.2093,-3.4497,0;-3.8931,-3.2697,0;-1.2987,-.2519,0;

Duplicates CHEMBL5187901

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187901.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187901.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187901.sdf

Formula	C₂₂H₂₄N₂O₄S
MW	412.5
InChIKey	DNSVKTPDWDLHAH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	4.8913
PSA	84.09
MR	115.015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.82014
PM7_Total_Energy_ev	-4754.51768
PM7_Electronic_Energy_ev	-41513.63639
PM7_Dipole_Debye	5.13053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.37
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	394.31
PM7_COSMO_Volue_cubic_ang	490.63
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	8.37
PM7_Energy_Gap_ev	7.834
PM7_Global_Hardness_ev	3.917
PM7_Global_Softness_ev	0.2552974214960429
PM7_Chemical_Potential_ev	-4.453
PM7_Electronigativity_ev	4.453
PM7_Back_Donation_Energy_ev	-0.97925
PM7_Electrophilicity_ev	2.5311729640030634
OPENEYE_Name	~{N}-[1-(cyclopropanecarbonyl)indolin-5-yl]-5-cyclopropyl-2-methoxy-benzenesulfonamide
SMILES	c1cc(c(cc1C2CC2)S(=O)(=O)Nc3ccc4c(c3)CCN4C(=O)C5CC5)OC
Canonical_SMILES	COc1ccc(cc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(=O)C1CC1)C1CC1
InChI	1/C22H24N2O4S/c1-28-20-9-6-16(14-2-3-14)13-21(20)29(26,27)23-18-7-8-19-17(12-18)10-11-24(19)22(25)15-4-5-15/h6-9,12-15,23H,2-5,10-11H2,1H3
InChI_3D	1S/C22H24N2O4S/c1-28-20-9-6-16(14-2-3-14)13-21(20)29(26,27)23-18-7-8-19-17(12-18)10-11-24(19)22(25)15-4-5-15/h6-9,12-15,23H,2-5,10-11H2,1H3
AuxInfo	1/0/N:22,15,16,17,18,1,3,2,4,14,19,5,6,20,21,7,8,10,9,11,12,13,24,23,25,26,27,28,29/E:(2,3)(4,5)(26,27)/CRV:29.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s5;s2d8;s3d5;s4;s6d11;;s8;;s15;;s17;s14;s7s15s16;s13s17s18;;s9s13s19;s10;d13;;;s11s22;s12s24d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s24;/rC:-.8595,-4.5116,0;.868,1.5138,0;0,1.0058,0;-1.7277,-4.0154,0;.868,-.4978,0;.0058,-3.0077,0;.0073,-4.0129,0;1.736,-.0012,0;1.736,1.0058,0;;-1.7292,-3.0102,0;-.8624,-2.5012,0;3.0028,2.268,0;2.6938,-.3125,0;1.1808,-5.8296,0;2.1657,-5.6563,0;3.9467,3.4772,0;4.8298,3.008,0;3.2858,.5023,0;1.5228,-4.8879,0;3.981,2.4759,0;-3.4612,-3.0178,0;2.6938,1.3169,0;-.8653,-.5013,0;2.3337,3.0111,0;-1.8639,-1.5027,0;.1361,-1.4998,0;-2.5974,-2.514,0;-.8639,-1.5013,0;-.8588,-5.0116,0;.868,2.0138,0;-.4337,1.2545,0;-2.16,-4.2667,0;.8677,-.9978,0;.4392,-2.7583,0;3.1268,-.5625,0;2.4904,-.7693,0;1.1808,-6.3296,0;.6884,-5.743,0;2.599,-5.4068,0;2.3364,-6.1263,0;4.1012,3.9527,0;3.4516,3.5469,0;5.1648,2.6368,0;5.1374,3.4023,0;3.6573,.8369,0;3.6574,.1677,0;1.8445,-4.5051,0;4.1686,2.0124,0;-3.7131,-2.5859,0;-3.2093,-3.4497,0;-3.8931,-3.2697,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5187901
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187901.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187901.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187901.sdf