CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194214 (2536803)

Formula C₂₀H₁₈N₂O₄S

MW 382.43

InChIKey QHHJYQWEQZJICP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

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 2.62

logP 4.8752

PSA 88

MR 106.259

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.21057

PM7_Total_Energy_ev -4428.94615

PM7_Electronic_Energy_ev -35108.2124

PM7_Dipole_Debye 8.00666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 360.82

PM7_COSMO_Volue_cubic_ang 437.57

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.730032078472959

OPENEYE_Name 1-acetyl-~{N}-[3-(3-furyl)phenyl]indoline-5-sulfonamide

SMILES c1cc(cc(c1)NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C)c4ccoc4

Canonical_SMILES CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc1cccc(c1)c1cocc1

InChI 1/C20H18N2O4S/c1-14(23)22-9-7-16-12-19(5-6-20(16)22)27(24,25)21-18-4-2-3-15(11-18)17-8-10-26-13-17/h2-6,8,10-13,21H,7,9H2,1H3

InChI_3D 1S/C20H18N2O4S/c1-14(23)22-9-7-16-12-19(5-6-20(16)22)27(24,25)21-18-4-2-3-15(11-18)17-8-10-26-13-17/h2-6,8,10-13,21H,7,9H2,1H3

AuxInfo 1/0/N:20,1,2,4,5,3,18,6,19,9,7,8,10,17,11,13,12,15,16,14,22,21,23,24,25,26,27/E:(24,25)/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;;s2d7;s6d10s11;s8;s3d13;d4s7;s5d8;;s13;s18;s17;s14s17s19;s15;d17;;;s9s10;s16s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s20;s22;/rC:-4.126,1.3768,0;-4.9899,.873,0;.868,1.5138,0;-3.2548,.8754,0;0,1.0058,0;-5.9609,-1.6232,0;-4.1201,-.6284,0;.868,-.4978,0;-6.9393,-1.8297,0;-6.7719,-.2186,0;-4.9914,-.127,0;-5.8574,-.627,0;1.736,-.0012,0;1.736,1.0058,0;-3.2474,-.1297,0;;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;2.3337,3.0111,0;2.6938,1.3169,0;-1.7306,-1.0025,0;3.981,2.4759,0;-.3641,-1.3666,0;-1.3666,.3641,0;-7.4435,-.9657,0;-.8653,-.5013,0;-4.1275,1.8768,0;-5.4233,1.1224,0;.868,2.0138,0;-2.8229,1.1273,0;-.4337,1.2545,0;-5.5894,-1.9578,0;-4.1209,-1.1284,0;.8677,-.9978,0;-7.1419,-2.2868,0;-6.8757,.2705,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.9621,2.6765,0;2.7052,3.3457,0;1.9991,3.3827,0;-1.7299,-1.5025,0;

Duplicates CHEMBL5194214

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194214.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194214.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194214.sdf

Formula	C₂₀H₁₈N₂O₄S
MW	382.43
InChIKey	QHHJYQWEQZJICP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
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	2.62
logP	4.8752
PSA	88
MR	106.259
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.21057
PM7_Total_Energy_ev	-4428.94615
PM7_Electronic_Energy_ev	-35108.2124
PM7_Dipole_Debye	8.00666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	360.82
PM7_COSMO_Volue_cubic_ang	437.57
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.730032078472959
OPENEYE_Name	1-acetyl-~{N}-[3-(3-furyl)phenyl]indoline-5-sulfonamide
SMILES	c1cc(cc(c1)NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C)c4ccoc4
Canonical_SMILES	CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc1cccc(c1)c1cocc1
InChI	1/C20H18N2O4S/c1-14(23)22-9-7-16-12-19(5-6-20(16)22)27(24,25)21-18-4-2-3-15(11-18)17-8-10-26-13-17/h2-6,8,10-13,21H,7,9H2,1H3
InChI_3D	1S/C20H18N2O4S/c1-14(23)22-9-7-16-12-19(5-6-20(16)22)27(24,25)21-18-4-2-3-15(11-18)17-8-10-26-13-17/h2-6,8,10-13,21H,7,9H2,1H3
AuxInfo	1/0/N:20,1,2,4,5,3,18,6,19,9,7,8,10,17,11,13,12,15,16,14,22,21,23,24,25,26,27/E:(24,25)/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d6;;s2d7;s6d10s11;s8;s3d13;d4s7;s5d8;;s13;s18;s17;s14s17s19;s15;d17;;;s9s10;s16s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s20;s22;/rC:-4.126,1.3768,0;-4.9899,.873,0;.868,1.5138,0;-3.2548,.8754,0;0,1.0058,0;-5.9609,-1.6232,0;-4.1201,-.6284,0;.868,-.4978,0;-6.9393,-1.8297,0;-6.7719,-.2186,0;-4.9914,-.127,0;-5.8574,-.627,0;1.736,-.0012,0;1.736,1.0058,0;-3.2474,-.1297,0;;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;2.3337,3.0111,0;2.6938,1.3169,0;-1.7306,-1.0025,0;3.981,2.4759,0;-.3641,-1.3666,0;-1.3666,.3641,0;-7.4435,-.9657,0;-.8653,-.5013,0;-4.1275,1.8768,0;-5.4233,1.1224,0;.868,2.0138,0;-2.8229,1.1273,0;-.4337,1.2545,0;-5.5894,-1.9578,0;-4.1209,-1.1284,0;.8677,-.9978,0;-7.1419,-2.2868,0;-6.8757,.2705,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.9621,2.6765,0;2.7052,3.3457,0;1.9991,3.3827,0;-1.7299,-1.5025,0;
Duplicates	CHEMBL5194214
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194214.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194214.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194214.sdf