CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100167_p0_t0 (181)

Formula C₁₉H₁₆ClN₃O₂S

MW 385.87

InChIKey GZLNHXTXALDNBU-HBJDOQCPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 5.6691

PSA 105.43

MR 108.863

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.67806

PM7_Total_Energy_ev -4141.25799

PM7_Electronic_Energy_ev -29839.03722

PM7_Dipole_Debye 4.92117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 393.8

PM7_COSMO_Volue_cubic_ang 432.49

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -5.031

PM7_Electronigativity_ev 5.031

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 3.4625117647058823

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

SMILES c1cc(oc1)C(=O)Nc2ccc(cc2)N=C(Nc3ccc(c(c3)Cl)C)S

Canonical_SMILES S/C(=Nc1ccc(cc1)NC(=O)c1ccco1)/Nc1ccc(c(c1)Cl)C

InChI 1/C19H16ClN3O2S/c1-12-4-5-15(11-16(12)20)23-19(26)22-14-8-6-13(7-9-14)21-18(24)17-3-2-10-25-17/h2-11H,1H3,(H,21,24)(H2,22,23,26)/f/h21,23,26H

InChI_3D 1S/C19H16ClN3O2S/c1-12-4-5-15(11-16(12)20)23-19(26)22-14-8-6-13(7-9-14)21-18(24)17-3-2-10-25-17/h2-11H,1H3,(H,21,24)(H2,22,23,26)

AuxInfo 1/1/N:19,1,8,2,5,6,7,3,4,10,9,11,13,12,14,15,16,17,18,26,21,20,22,23,24,25/E:(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s2;s3d4;s6d7;s5d9;s9d11;d8;s16;;s11;s12w18;s13s17;s14s18;d17;s10s16;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s21;s22;s25;/rC:;9.3575,5.3727,0;5.132,2.1851,0;4.5982,3.8359,0;9.144,4.3957,0;4.1755,1.8758,0;3.6417,3.5266,0;1.0015,0,0;7.4478,4.7614,0;-.3065,.9518,0;8.6124,6.0474,0;5.3384,3.1636,0;3.4256,2.545,0;8.1929,4.0866,0;7.6538,5.7452,0;1.3133,.9518,0;2.2648,1.2595,0;7.0321,2.8011,0;8.826,7.0243,0;6.2899,3.4713,0;2.4741,2.2373,0;7.9836,3.1088,0;3.007,.5893,0;.5008,1.5426,0;6.8228,1.8232,0;6.9126,6.4164,0;-.2944,-.4041,0;9.8337,5.5251,0;5.5036,1.8506,0;4.7035,4.3247,0;9.5146,4.0601,0;4.0723,1.3866,0;3.2716,3.8628,0;1.2949,-.4049,0;6.9723,4.6068,0;-.7821,1.1061,0;9.3145,6.9175,0;8.3375,7.1311,0;8.9328,7.5128,0;2.103,2.5724,0;8.3547,2.7737,0;7.1939,1.4882,0;

Duplicates CHEMBL100167_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100167_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100167_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100167_p0_t0.sdf

Formula	C₁₉H₁₆ClN₃O₂S
MW	385.87
InChIKey	GZLNHXTXALDNBU-HBJDOQCPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	5.6691
PSA	105.43
MR	108.863
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.67806
PM7_Total_Energy_ev	-4141.25799
PM7_Electronic_Energy_ev	-29839.03722
PM7_Dipole_Debye	4.92117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	393.8
PM7_COSMO_Volue_cubic_ang	432.49
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-5.031
PM7_Electronigativity_ev	5.031
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	3.4625117647058823
OPENEYE_Name	~{N}-[4-[(~{Z})-[(3-chloro-4-methyl-anilino)-sulfanyl-methylene]amino]phenyl]furan-2-carboxamide
SMILES	c1cc(oc1)C(=O)Nc2ccc(cc2)N=C(Nc3ccc(c(c3)Cl)C)S
Canonical_SMILES	S/C(=Nc1ccc(cc1)NC(=O)c1ccco1)/Nc1ccc(c(c1)Cl)C
InChI	1/C19H16ClN3O2S/c1-12-4-5-15(11-16(12)20)23-19(26)22-14-8-6-13(7-9-14)21-18(24)17-3-2-10-25-17/h2-11H,1H3,(H,21,24)(H2,22,23,26)/f/h21,23,26H
InChI_3D	1S/C19H16ClN3O2S/c1-12-4-5-15(11-16(12)20)23-19(26)22-14-8-6-13(7-9-14)21-18(24)17-3-2-10-25-17/h2-11H,1H3,(H,21,24)(H2,22,23,26)
AuxInfo	1/1/N:19,1,8,2,5,6,7,3,4,10,9,11,13,12,14,15,16,17,18,26,21,20,22,23,24,25/E:(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s2;s3d4;s6d7;s5d9;s9d11;d8;s16;;s11;s12w18;s13s17;s14s18;d17;s10s16;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s21;s22;s25;/rC:;9.3575,5.3727,0;5.132,2.1851,0;4.5982,3.8359,0;9.144,4.3957,0;4.1755,1.8758,0;3.6417,3.5266,0;1.0015,0,0;7.4478,4.7614,0;-.3065,.9518,0;8.6124,6.0474,0;5.3384,3.1636,0;3.4256,2.545,0;8.1929,4.0866,0;7.6538,5.7452,0;1.3133,.9518,0;2.2648,1.2595,0;7.0321,2.8011,0;8.826,7.0243,0;6.2899,3.4713,0;2.4741,2.2373,0;7.9836,3.1088,0;3.007,.5893,0;.5008,1.5426,0;6.8228,1.8232,0;6.9126,6.4164,0;-.2944,-.4041,0;9.8337,5.5251,0;5.5036,1.8506,0;4.7035,4.3247,0;9.5146,4.0601,0;4.0723,1.3866,0;3.2716,3.8628,0;1.2949,-.4049,0;6.9723,4.6068,0;-.7821,1.1061,0;9.3145,6.9175,0;8.3375,7.1311,0;8.9328,7.5128,0;2.103,2.5724,0;8.3547,2.7737,0;7.1939,1.4882,0;
Duplicates	CHEMBL100167_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100167_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100167_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100167_p0_t0.sdf