CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100587_p0_t0 (611)

Formula C₂₁H₂₀ClN₃O₄S

MW 445.92

InChIKey GDUBTFSXSUOPTA-SXOHVTSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 5.6863

PSA 123.89

MR 121.847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.3908

PM7_Total_Energy_ev -5030.73656

PM7_Electronic_Energy_ev -39408.27724

PM7_Dipole_Debye 5.01254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 445.22

PM7_COSMO_Volue_cubic_ang 501.59

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -4.737

PM7_Electronigativity_ev 4.737

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 3.0738587671232875

OPENEYE_Name ~{N}-[4-[(~{Z})-[(5-chloro-2,4-dimethoxy-anilino)-sulfanyl-methylene]amino]-3-methyl-phenyl]furan-2-carboxamide

SMILES c1cc(oc1)C(=O)Nc2ccc(c(c2)C)N=C(Nc3cc(c(cc3OC)OC)Cl)S

Canonical_SMILES COc1cc(OC)c(cc1N/C(=N/c1ccc(cc1C)NC(=O)c1ccco1)/S)Cl

InChI 1/C21H20ClN3O4S/c1-12-9-13(23-20(26)17-5-4-8-29-17)6-7-15(12)24-21(30)25-16-10-14(22)18(27-2)11-19(16)28-3/h4-11H,1-3H3,(H,23,26)(H2,24,25,30)/f/h23,25,30H

InChI_3D 1S/C21H20ClN3O4S/c1-12-9-13(23-20(26)17-5-4-8-29-17)6-7-15(12)24-21(30)25-16-10-14(22)18(27-2)11-19(16)28-3/h4-11H,1-3H3,(H,23,26)(H2,24,25,30)

AuxInfo 1/1/N:19,21,20,1,4,3,2,8,5,6,7,9,11,15,10,12,16,14,13,17,18,30,23,22,24,25,28,27,26,29/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;;;d1;s5;s2d9;s3d5;d6;d7s12;s7;s6d14;d4;s16;;s9;;;s10w18;s11s17;s12s18;d17;s8s16;s13s20;s14s21;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s24;s29;/rC:;5.6649,.5371,0;4.7085,.2278,0;1.0015,0,0;4.1746,1.8786,0;7.9807,3.1134,0;9.8904,3.7247,0;-.3065,.9518,0;5.1311,2.1879,0;5.8714,1.5156,0;3.9585,.897,0;8.7258,2.4386,0;9.6769,2.7477,0;9.1453,4.3994,0;8.1867,4.0972,0;1.3133,.9518,0;2.2648,1.2595,0;7.5651,1.1531,0;5.3418,3.1655,0;11.3701,2.3827,0;8.6197,6.0497,0;6.8228,1.8232,0;3.007,.5893,0;8.5165,1.4608,0;2.4741,2.2373,0;.5008,1.5426,0;10.4181,2.0764,0;9.3589,5.3763,0;7.3558,.1752,0;7.4455,4.7684,0;-.2944,-.4041,0;6.0365,.2025,0;4.6053,-.2614,0;1.2949,-.4049,0;3.8045,2.2148,0;7.5052,2.9588,0;10.3666,3.8771,0;-.7821,1.1061,0;4.853,3.2708,0;5.8306,3.0601,0;5.4471,3.6542,0;11.2169,2.8587,0;11.5232,1.9068,0;11.846,2.5359,0;8.283,5.6801,0;8.9564,6.4194,0;8.2501,6.3865,0;2.9024,.1004,0;8.8876,1.1257,0;7.7269,-.1599,0;

Duplicates CHEMBL100587_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100587_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100587_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100587_p0_t0.sdf

Formula	C₂₁H₂₀ClN₃O₄S
MW	445.92
InChIKey	GDUBTFSXSUOPTA-SXOHVTSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	5.6863
PSA	123.89
MR	121.847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.3908
PM7_Total_Energy_ev	-5030.73656
PM7_Electronic_Energy_ev	-39408.27724
PM7_Dipole_Debye	5.01254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	445.22
PM7_COSMO_Volue_cubic_ang	501.59
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-4.737
PM7_Electronigativity_ev	4.737
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	3.0738587671232875
OPENEYE_Name	~{N}-[4-[(~{Z})-[(5-chloro-2,4-dimethoxy-anilino)-sulfanyl-methylene]amino]-3-methyl-phenyl]furan-2-carboxamide
SMILES	c1cc(oc1)C(=O)Nc2ccc(c(c2)C)N=C(Nc3cc(c(cc3OC)OC)Cl)S
Canonical_SMILES	COc1cc(OC)c(cc1N/C(=N/c1ccc(cc1C)NC(=O)c1ccco1)/S)Cl
InChI	1/C21H20ClN3O4S/c1-12-9-13(23-20(26)17-5-4-8-29-17)6-7-15(12)24-21(30)25-16-10-14(22)18(27-2)11-19(16)28-3/h4-11H,1-3H3,(H,23,26)(H2,24,25,30)/f/h23,25,30H
InChI_3D	1S/C21H20ClN3O4S/c1-12-9-13(23-20(26)17-5-4-8-29-17)6-7-15(12)24-21(30)25-16-10-14(22)18(27-2)11-19(16)28-3/h4-11H,1-3H3,(H,23,26)(H2,24,25,30)
AuxInfo	1/1/N:19,21,20,1,4,3,2,8,5,6,7,9,11,15,10,12,16,14,13,17,18,30,23,22,24,25,28,27,26,29/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;;;d1;s5;s2d9;s3d5;d6;d7s12;s7;s6d14;d4;s16;;s9;;;s10w18;s11s17;s12s18;d17;s8s16;s13s20;s14s21;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s24;s29;/rC:;5.6649,.5371,0;4.7085,.2278,0;1.0015,0,0;4.1746,1.8786,0;7.9807,3.1134,0;9.8904,3.7247,0;-.3065,.9518,0;5.1311,2.1879,0;5.8714,1.5156,0;3.9585,.897,0;8.7258,2.4386,0;9.6769,2.7477,0;9.1453,4.3994,0;8.1867,4.0972,0;1.3133,.9518,0;2.2648,1.2595,0;7.5651,1.1531,0;5.3418,3.1655,0;11.3701,2.3827,0;8.6197,6.0497,0;6.8228,1.8232,0;3.007,.5893,0;8.5165,1.4608,0;2.4741,2.2373,0;.5008,1.5426,0;10.4181,2.0764,0;9.3589,5.3763,0;7.3558,.1752,0;7.4455,4.7684,0;-.2944,-.4041,0;6.0365,.2025,0;4.6053,-.2614,0;1.2949,-.4049,0;3.8045,2.2148,0;7.5052,2.9588,0;10.3666,3.8771,0;-.7821,1.1061,0;4.853,3.2708,0;5.8306,3.0601,0;5.4471,3.6542,0;11.2169,2.8587,0;11.5232,1.9068,0;11.846,2.5359,0;8.283,5.6801,0;8.9564,6.4194,0;8.2501,6.3865,0;2.9024,.1004,0;8.8876,1.1257,0;7.7269,-.1599,0;
Duplicates	CHEMBL100587_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100587_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100587_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100587_p0_t0.sdf