CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187300 (2529196)

Formula C₂₂H₂₆N₂O₄S

MW 414.52

InChIKey LDYJSGRRCNKDIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

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 3.21

logP 5.2814

PSA 84.09

MR 117.129

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.62965

PM7_Total_Energy_ev -4782.73913

PM7_Electronic_Energy_ev -41717.0618

PM7_Dipole_Debye 5.39126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 406.26

PM7_COSMO_Volue_cubic_ang 496.41

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -4.401

PM7_Electronigativity_ev 4.401

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 2.4560995434948008

OPENEYE_Name ~{N}-(1-butanoylindolin-5-yl)-5-cyclopropyl-2-methoxy-benzenesulfonamide

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

Canonical_SMILES CCCC(=O)N1CCc2c1ccc(c2)NS(=O)(=O)c1cc(ccc1OC)C1CC1

InChI 1/C22H26N2O4S/c1-3-4-22(25)24-12-11-17-13-18(8-9-19(17)24)23-29(26,27)21-14-16(15-5-6-15)7-10-20(21)28-2/h7-10,13-15,23H,3-6,11-12H2,1-2H3

InChI_3D 1S/C22H26N2O4S/c1-3-4-22(25)24-12-11-17-13-18(8-9-19(17)24)23-29(26,27)21-14-16(15-5-6-15)7-10-20(21)28-2/h7-10,13-15,23H,3-6,11-12H2,1-2H3

AuxInfo 1/0/N:19,20,22,21,15,16,1,3,2,4,14,17,5,6,18,7,8,10,9,11,12,13,24,23,25,26,27,28,29/E:(5,6)(26,27)/CRV:29.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s5;s2d8;s3d5;s4;s6d11;;s8;;s15;s14;s7s15s16;;;s13;s19s21;s9s13s17;s10;d13;;;s11s20;s12s24d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;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;3.2858,.5023,0;1.5228,-4.8879,0;.9954,4.4974,0;-3.4612,-3.0178,0;2.3337,3.0111,0;1.6645,3.7542,0;2.6938,1.3169,0;-.8653,-.5013,0;3.981,2.4759,0;-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;3.6573,.8369,0;3.6574,.1677,0;1.8445,-4.5051,0;1.367,4.8319,0;.6238,4.1628,0;.6608,4.8689,0;-3.7131,-2.5859,0;-3.2093,-3.4497,0;-3.8931,-3.2697,0;2.7052,3.3457,0;1.9621,2.6765,0;1.293,3.4197,0;2.0361,4.0888,0;-1.2987,-.2519,0;

Duplicates CHEMBL5187300

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187300.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187300.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187300.sdf

Formula	C₂₂H₂₆N₂O₄S
MW	414.52
InChIKey	LDYJSGRRCNKDIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
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	3.21
logP	5.2814
PSA	84.09
MR	117.129
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.62965
PM7_Total_Energy_ev	-4782.73913
PM7_Electronic_Energy_ev	-41717.0618
PM7_Dipole_Debye	5.39126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	406.26
PM7_COSMO_Volue_cubic_ang	496.41
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-4.401
PM7_Electronigativity_ev	4.401
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	2.4560995434948008
OPENEYE_Name	~{N}-(1-butanoylindolin-5-yl)-5-cyclopropyl-2-methoxy-benzenesulfonamide
SMILES	c1cc(c(cc1C2CC2)S(=O)(=O)Nc3ccc4c(c3)CCN4C(=O)CCC)OC
Canonical_SMILES	CCCC(=O)N1CCc2c1ccc(c2)NS(=O)(=O)c1cc(ccc1OC)C1CC1
InChI	1/C22H26N2O4S/c1-3-4-22(25)24-12-11-17-13-18(8-9-19(17)24)23-29(26,27)21-14-16(15-5-6-15)7-10-20(21)28-2/h7-10,13-15,23H,3-6,11-12H2,1-2H3
InChI_3D	1S/C22H26N2O4S/c1-3-4-22(25)24-12-11-17-13-18(8-9-19(17)24)23-29(26,27)21-14-16(15-5-6-15)7-10-20(21)28-2/h7-10,13-15,23H,3-6,11-12H2,1-2H3
AuxInfo	1/0/N:19,20,22,21,15,16,1,3,2,4,14,17,5,6,18,7,8,10,9,11,12,13,24,23,25,26,27,28,29/E:(5,6)(26,27)/CRV:29.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d6;s5;s2d8;s3d5;s4;s6d11;;s8;;s15;s14;s7s15s16;;;s13;s19s21;s9s13s17;s10;d13;;;s11s20;s12s24d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;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;3.2858,.5023,0;1.5228,-4.8879,0;.9954,4.4974,0;-3.4612,-3.0178,0;2.3337,3.0111,0;1.6645,3.7542,0;2.6938,1.3169,0;-.8653,-.5013,0;3.981,2.4759,0;-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;3.6573,.8369,0;3.6574,.1677,0;1.8445,-4.5051,0;1.367,4.8319,0;.6238,4.1628,0;.6608,4.8689,0;-3.7131,-2.5859,0;-3.2093,-3.4497,0;-3.8931,-3.2697,0;2.7052,3.3457,0;1.9621,2.6765,0;1.293,3.4197,0;2.0361,4.0888,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5187300
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187300.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187300.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187300.sdf