CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185767 (2527566)

Formula C₂₂H₁₄ClNO₃S

MW 407.87

InChIKey OCADUBNQOZHYJY-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.83

logP 6.2452

PSA 94.64

MR 113.445

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.86129

PM7_Total_Energy_ev -4406.44945

PM7_Electronic_Energy_ev -33673.69279

PM7_Dipole_Debye 4.77579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -1.342

PM7_COSMO_Area_square_ang 390.12

PM7_COSMO_Volue_cubic_ang 445.92

PM7_Electron_Affinity_ev 1.342

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -5.206

PM7_Electronigativity_ev 5.206

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 3.5070439958592132

OPENEYE_Name 4-(4-chlorophenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylic acid

SMILES c1ccc2c(c1)cccc2C(=O)Nc3c(c(cs3)c4ccc(cc4)Cl)C(=O)O

Canonical_SMILES Clc1ccc(cc1)c1csc(c1C(=O)O)NC(=O)c1cccc2c1cccc2

InChI 1/C22H14ClNO3S/c23-15-10-8-14(9-11-15)18-12-28-21(19(18)22(26)27)24-20(25)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H,(H,24,25)(H,26,27)/f/h24,26H

InChI_3D 1S/C22H14ClNO3S/c23-15-10-8-14(9-11-15)18-12-28-21(19(18)22(26)27)24-20(25)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H,(H,24,25)(H,26,27)

AuxInfo 1/1/N:1,2,3,4,6,5,9,7,8,10,11,12,13,15,19,14,17,16,18,21,20,22,28,23,24,25,26,27/E:(8,9)(10,11)(26,27)/F:1,2,3,4,6,5,9,7,8,10,11,12,13,15,19,14,17,16,18,21,20,22,28,23,24,26,25,27/E:(8,9)(10,11)/rA:42nCCCCCCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;;d4s6;d5s13;s7d8;d12s15;d9s14;s16;s10d11;d18;s17;s18;s20s21;d21;d22;s22;s12s20;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s26;/rC:4.0564,5.4871,0;3.1003,5.1751,0;5.1323,2.183,0;4.7989,4.8164,0;2.8868,4.1925,0;5.3384,3.1665,0;-.6223,-2.3274,0;-2.0246,-1.3057,0;4.1758,1.8723,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-.3065,.9518,0;4.5953,3.8357,0;3.6388,3.5249,0;-1.0305,-1.4144,0;;3.4256,2.545,0;1.0015,0,0;-2.2143,-3.0393,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;2.2648,1.2595,0;1.7319,2.9075,0;1.1805,-1.7228,0;2.583,-.7064,0;.5008,1.5426,0;-2.8031,-3.8476,0;4.1604,5.9761,0;2.7293,5.5102,0;5.5043,1.849,0;5.2742,4.9717,0;2.4115,4.0374,0;5.8137,3.3217,0;-.125,-2.3796,0;-2.2267,-.8484,0;4.0723,1.3831,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-.7821,1.1061,0;2.6359,.9244,0;2.8764,-1.1113,0;

Duplicates CHEMBL5185767

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185767.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185767.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185767.sdf

Formula	C₂₂H₁₄ClNO₃S
MW	407.87
InChIKey	OCADUBNQOZHYJY-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.83
logP	6.2452
PSA	94.64
MR	113.445
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.86129
PM7_Total_Energy_ev	-4406.44945
PM7_Electronic_Energy_ev	-33673.69279
PM7_Dipole_Debye	4.77579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-1.342
PM7_COSMO_Area_square_ang	390.12
PM7_COSMO_Volue_cubic_ang	445.92
PM7_Electron_Affinity_ev	1.342
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-5.206
PM7_Electronigativity_ev	5.206
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	3.5070439958592132
OPENEYE_Name	4-(4-chlorophenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylic acid
SMILES	c1ccc2c(c1)cccc2C(=O)Nc3c(c(cs3)c4ccc(cc4)Cl)C(=O)O
Canonical_SMILES	Clc1ccc(cc1)c1csc(c1C(=O)O)NC(=O)c1cccc2c1cccc2
InChI	1/C22H14ClNO3S/c23-15-10-8-14(9-11-15)18-12-28-21(19(18)22(26)27)24-20(25)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C22H14ClNO3S/c23-15-10-8-14(9-11-15)18-12-28-21(19(18)22(26)27)24-20(25)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H,(H,24,25)(H,26,27)
AuxInfo	1/1/N:1,2,3,4,6,5,9,7,8,10,11,12,13,15,19,14,17,16,18,21,20,22,28,23,24,25,26,27/E:(8,9)(10,11)(26,27)/F:1,2,3,4,6,5,9,7,8,10,11,12,13,15,19,14,17,16,18,21,20,22,28,23,24,26,25,27/E:(8,9)(10,11)/rA:42nCCCCCCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;;d4s6;d5s13;s7d8;d12s15;d9s14;s16;s10d11;d18;s17;s18;s20s21;d21;d22;s22;s12s20;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s26;/rC:4.0564,5.4871,0;3.1003,5.1751,0;5.1323,2.183,0;4.7989,4.8164,0;2.8868,4.1925,0;5.3384,3.1665,0;-.6223,-2.3274,0;-2.0246,-1.3057,0;4.1758,1.8723,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-.3065,.9518,0;4.5953,3.8357,0;3.6388,3.5249,0;-1.0305,-1.4144,0;;3.4256,2.545,0;1.0015,0,0;-2.2143,-3.0393,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;2.2648,1.2595,0;1.7319,2.9075,0;1.1805,-1.7228,0;2.583,-.7064,0;.5008,1.5426,0;-2.8031,-3.8476,0;4.1604,5.9761,0;2.7293,5.5102,0;5.5043,1.849,0;5.2742,4.9717,0;2.4115,4.0374,0;5.8137,3.3217,0;-.125,-2.3796,0;-2.2267,-.8484,0;4.0723,1.3831,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-.7821,1.1061,0;2.6359,.9244,0;2.8764,-1.1113,0;
Duplicates	CHEMBL5185767
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185767.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185767.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185767.sdf