CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195683_m2 (2538415)

Formula C₂₄H₁₅N₂O₃S

MW 411.45

InChIKey IJWLRHNIRQFJKJ-UVVJOKIBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 5.88928

PSA 108.51

MR 116.141

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.03146

PM7_Total_Energy_ev -4585.38341

PM7_Electronic_Energy_ev -38508.38326

PM7_Dipole_Debye 15.32597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.208

PM7_LUMO_Energy_ev 0.6

PM7_COSMO_Area_square_ang 377.3

PM7_COSMO_Volue_cubic_ang 482.01

PM7_Electron_Affinity_ev -0.6

PM7_Ionization_Energy_ev 5.208

PM7_Energy_Gap_ev 5.808

PM7_Global_Hardness_ev 2.904

PM7_Global_Softness_ev 0.3443526170798898

PM7_Chemical_Potential_ev -2.304

PM7_Electronigativity_ev 2.304

PM7_Back_Donation_Energy_ev -0.726

PM7_Electrophilicity_ev 0.9139834710743802

OPENEYE_Name 3-[[3-[(4-cyano-1-naphthyl)oxy]-4-pyridyl]sulfanylmethyl]benzoate

SMILES C(#N)c1ccc(c2c1cccc2)Oc3cnccc3SCc4cccc(c4)C(=O)[O-]

Canonical_SMILES N#Cc1ccc(c2c1cccc2)Oc1cnccc1SCc1cccc(c1)C(=O)O

InChI 1/C24H16N2O3S/c25-13-18-8-9-21(20-7-2-1-6-19(18)20)29-22-14-26-11-10-23(22)30-15-16-4-3-5-17(12-16)24(27)28/h1-12,14H,15H2,(H,27,28)/p-1/fC24H15N2O3S/q-1

InChI_3D 1S/C24H16N2O3S/c25-13-18-8-9-21(20-7-2-1-6-19(18)20)29-22-14-26-11-10-23(22)30-15-16-4-3-5-17(12-16)24(27)28/h1-12,14H,15H2,(H,27,28)

AuxInfo 1/1/N:2,3,4,9,8,6,7,5,10,11,13,12,1,14,24,19,18,15,16,17,20,21,22,23,25,26,27,28,29,30/E:(27,28)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOSHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s4;s5;;;d11;;s1d5;d6s15;d7s16;s8d12;d9s12;d10s17;s14;s11d21;s18;s19;t1;s13d14;s23;d23;s20s21;s22s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;/rC:5.8624,2.3661,0;5.8538,-.6382,0;4.9808,-1.1375,0;-2.6085,-3.5077,0;4.1269,2.3771,0;5.8551,.3623,0;4.1091,-.6361,0;-3.4731,-3.0052,0;-1.738,-3.0051,0;3.2545,1.8767,0;-.8675,.4975,0;-2.6055,-1.5026,0;-.8675,1.5027,0;.8675,1.5027,0;4.9943,1.8698,0;4.9915,.8697,0;4.1191,.3693,0;-3.476,-2.0052,0;-1.7321,-2,0;3.2496,.869,0;.8675,.4975,0;;-4.3428,-1.5064,0;-.866,-1.5,0;6.7306,2.8624,0;0,2.0104,0;-4.3442,-.5064,0;-5.2081,-2.0077,0;1.7328,-.0038,0;0,-1,0;6.2861,-.8894,0;4.9802,-1.6375,0;-2.6092,-4.0077,0;4.129,2.8771,0;6.2892,.6104,0;3.6751,-.8844,0;-3.9061,-3.2552,0;-1.3057,-3.2564,0;2.8225,2.1284,0;-1.3001,.2469,0;-2.607,-1.0026,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-1.933,0;-1.116,-1.067,0;

Duplicates CHEMBL5195683_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195683_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195683_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195683_m2.sdf

Formula	C₂₄H₁₅N₂O₃S
MW	411.45
InChIKey	IJWLRHNIRQFJKJ-UVVJOKIBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	5.88928
PSA	108.51
MR	116.141
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.03146
PM7_Total_Energy_ev	-4585.38341
PM7_Electronic_Energy_ev	-38508.38326
PM7_Dipole_Debye	15.32597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.208
PM7_LUMO_Energy_ev	0.6
PM7_COSMO_Area_square_ang	377.3
PM7_COSMO_Volue_cubic_ang	482.01
PM7_Electron_Affinity_ev	-0.6
PM7_Ionization_Energy_ev	5.208
PM7_Energy_Gap_ev	5.808
PM7_Global_Hardness_ev	2.904
PM7_Global_Softness_ev	0.3443526170798898
PM7_Chemical_Potential_ev	-2.304
PM7_Electronigativity_ev	2.304
PM7_Back_Donation_Energy_ev	-0.726
PM7_Electrophilicity_ev	0.9139834710743802
OPENEYE_Name	3-[[3-[(4-cyano-1-naphthyl)oxy]-4-pyridyl]sulfanylmethyl]benzoate
SMILES	C(#N)c1ccc(c2c1cccc2)Oc3cnccc3SCc4cccc(c4)C(=O)[O-]
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)Oc1cnccc1SCc1cccc(c1)C(=O)O
InChI	1/C24H16N2O3S/c25-13-18-8-9-21(20-7-2-1-6-19(18)20)29-22-14-26-11-10-23(22)30-15-16-4-3-5-17(12-16)24(27)28/h1-12,14H,15H2,(H,27,28)/p-1/fC24H15N2O3S/q-1
InChI_3D	1S/C24H16N2O3S/c25-13-18-8-9-21(20-7-2-1-6-19(18)20)29-22-14-26-11-10-23(22)30-15-16-4-3-5-17(12-16)24(27)28/h1-12,14H,15H2,(H,27,28)
AuxInfo	1/1/N:2,3,4,9,8,6,7,5,10,11,13,12,1,14,24,19,18,15,16,17,20,21,22,23,25,26,27,28,29,30/E:(27,28)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOSHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s4;s5;;;d11;;s1d5;d6s15;d7s16;s8d12;d9s12;d10s17;s14;s11d21;s18;s19;t1;s13d14;s23;d23;s20s21;s22s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;/rC:5.8624,2.3661,0;5.8538,-.6382,0;4.9808,-1.1375,0;-2.6085,-3.5077,0;4.1269,2.3771,0;5.8551,.3623,0;4.1091,-.6361,0;-3.4731,-3.0052,0;-1.738,-3.0051,0;3.2545,1.8767,0;-.8675,.4975,0;-2.6055,-1.5026,0;-.8675,1.5027,0;.8675,1.5027,0;4.9943,1.8698,0;4.9915,.8697,0;4.1191,.3693,0;-3.476,-2.0052,0;-1.7321,-2,0;3.2496,.869,0;.8675,.4975,0;;-4.3428,-1.5064,0;-.866,-1.5,0;6.7306,2.8624,0;0,2.0104,0;-4.3442,-.5064,0;-5.2081,-2.0077,0;1.7328,-.0038,0;0,-1,0;6.2861,-.8894,0;4.9802,-1.6375,0;-2.6092,-4.0077,0;4.129,2.8771,0;6.2892,.6104,0;3.6751,-.8844,0;-3.9061,-3.2552,0;-1.3057,-3.2564,0;2.8225,2.1284,0;-1.3001,.2469,0;-2.607,-1.0026,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-1.933,0;-1.116,-1.067,0;
Duplicates	CHEMBL5195683_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195683_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195683_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195683_m2.sdf