CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185487 (2527276)

Formula C₁₈H₂₁ClN₂O₃S

MW 380.89

InChIKey UZNNKMIZJBSUIC-BSJJUNIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 5.9324

PSA 106.67

MR 103.263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.89906

PM7_Total_Energy_ev -4197.56044

PM7_Electronic_Energy_ev -30797.20547

PM7_Dipole_Debye 4.67012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 405.19

PM7_COSMO_Volue_cubic_ang 439.3

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.338

PM7_Global_Hardness_ev 3.669

PM7_Global_Softness_ev 0.2725538293813028

PM7_Chemical_Potential_ev -5.091

PM7_Electronigativity_ev 5.091

PM7_Back_Donation_Energy_ev -0.91725

PM7_Electrophilicity_ev 3.532063368765331

OPENEYE_Name 5-(4-chlorophenyl)-3-(hexylcarbamoylamino)thiophene-2-carboxylic acid

SMILES c1cc(ccc1c2cc(c(s2)C(=O)O)NC(=O)NCCCCCC)Cl

Canonical_SMILES CCCCCCNC(=O)Nc1cc(sc1C(=O)O)c1ccc(cc1)Cl

InChI 1/C18H21ClN2O3S/c1-2-3-4-5-10-20-18(24)21-14-11-15(25-16(14)17(22)23)12-6-8-13(19)9-7-12/h6-9,11H,2-5,10H2,1H3,(H,22,23)(H2,20,21,24)/f/h20-22H

InChI_3D 1S/C18H21ClN2O3S/c1-2-3-4-5-10-20-18(24)21-14-11-15(25-16(14)17(22)23)12-6-8-13(19)9-7-12/h6-9,11H,2-5,10H2,1H3,(H,22,23)(H2,20,21,24)

AuxInfo 1/1/N:13,14,15,16,17,1,2,3,4,18,5,6,8,7,9,10,11,12,25,20,19,21,23,22,24/E:(6,7)(8,9)(22,23)/F:13,14,15,16,17,1,2,3,4,18,5,6,8,7,9,10,11,12,25,20,19,23,21,22,24/E:(6,7)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d5s6;d7;s10;;;s13;s14;s15;s16;s17;s7s12;s12s18;d11;d12;s11;s9s10;s8;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;1.0015,0,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;7.7352,-1.9125,0;6.7405,-2.0159,0;5.7459,-2.1192,0;4.7512,-2.2225,0;3.7566,-2.3258,0;2.7619,-2.4292,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.007,.5893,0;.1858,-1.8261,0;2.4741,2.2373,0;.5008,1.5426,0;-4.1211,2.1895,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;7.7868,-2.4099,0;7.6835,-1.4152,0;8.2325,-1.8609,0;6.6889,-1.5185,0;6.7922,-2.5132,0;5.6942,-1.6219,0;5.7975,-2.6165,0;4.6996,-1.7252,0;4.8029,-2.7198,0;3.7049,-1.8285,0;3.8082,-2.8232,0;2.7103,-1.9319,0;2.8136,-2.9265,0;2.0856,-.7581,0;1.5634,-2.989,0;2.9498,2.3912,0;

Duplicates CHEMBL5185487

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185487.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185487.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185487.sdf

Formula	C₁₈H₂₁ClN₂O₃S
MW	380.89
InChIKey	UZNNKMIZJBSUIC-BSJJUNIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	5.9324
PSA	106.67
MR	103.263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.89906
PM7_Total_Energy_ev	-4197.56044
PM7_Electronic_Energy_ev	-30797.20547
PM7_Dipole_Debye	4.67012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	405.19
PM7_COSMO_Volue_cubic_ang	439.3
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.338
PM7_Global_Hardness_ev	3.669
PM7_Global_Softness_ev	0.2725538293813028
PM7_Chemical_Potential_ev	-5.091
PM7_Electronigativity_ev	5.091
PM7_Back_Donation_Energy_ev	-0.91725
PM7_Electrophilicity_ev	3.532063368765331
OPENEYE_Name	5-(4-chlorophenyl)-3-(hexylcarbamoylamino)thiophene-2-carboxylic acid
SMILES	c1cc(ccc1c2cc(c(s2)C(=O)O)NC(=O)NCCCCCC)Cl
Canonical_SMILES	CCCCCCNC(=O)Nc1cc(sc1C(=O)O)c1ccc(cc1)Cl
InChI	1/C18H21ClN2O3S/c1-2-3-4-5-10-20-18(24)21-14-11-15(25-16(14)17(22)23)12-6-8-13(19)9-7-12/h6-9,11H,2-5,10H2,1H3,(H,22,23)(H2,20,21,24)/f/h20-22H
InChI_3D	1S/C18H21ClN2O3S/c1-2-3-4-5-10-20-18(24)21-14-11-15(25-16(14)17(22)23)12-6-8-13(19)9-7-12/h6-9,11H,2-5,10H2,1H3,(H,22,23)(H2,20,21,24)
AuxInfo	1/1/N:13,14,15,16,17,1,2,3,4,18,5,6,8,7,9,10,11,12,25,20,19,21,23,22,24/E:(6,7)(8,9)(22,23)/F:13,14,15,16,17,1,2,3,4,18,5,6,8,7,9,10,11,12,25,20,19,23,21,22,24/E:(6,7)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s5;s3d4;d5s6;d7;s10;;;s13;s14;s15;s16;s17;s7s12;s12s18;d11;d12;s11;s9s10;s8;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;-1.2577,1.2604,0;1.0015,0,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;7.7352,-1.9125,0;6.7405,-2.0159,0;5.7459,-2.1192,0;4.7512,-2.2225,0;3.7566,-2.3258,0;2.7619,-2.4292,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.007,.5893,0;.1858,-1.8261,0;2.4741,2.2373,0;.5008,1.5426,0;-4.1211,2.1895,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;7.7868,-2.4099,0;7.6835,-1.4152,0;8.2325,-1.8609,0;6.6889,-1.5185,0;6.7922,-2.5132,0;5.6942,-1.6219,0;5.7975,-2.6165,0;4.6996,-1.7252,0;4.8029,-2.7198,0;3.7049,-1.8285,0;3.8082,-2.8232,0;2.7103,-1.9319,0;2.8136,-2.9265,0;2.0856,-.7581,0;1.5634,-2.989,0;2.9498,2.3912,0;
Duplicates	CHEMBL5185487
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185487.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185487.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185487.sdf