CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190081_m2 (2532258)

Formula C₃₀H₂₀N₃O₂S

MW 486.57

InChIKey GQQXWWXAKMQGKK-ZIZRUUFVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.32

logP 7.58058

PSA 111.31

MR 144.605

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.1684

PM7_Total_Energy_ev -5281.14994

PM7_Electronic_Energy_ev -48709.33504

PM7_Dipole_Debye 13.25834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.451

PM7_LUMO_Energy_ev 0.865

PM7_COSMO_Area_square_ang 461.39

PM7_COSMO_Volue_cubic_ang 583.78

PM7_Electron_Affinity_ev -0.865

PM7_Ionization_Energy_ev 5.451

PM7_Energy_Gap_ev 6.316

PM7_Global_Hardness_ev 3.158

PM7_Global_Softness_ev 0.31665611146295125

PM7_Chemical_Potential_ev -2.293

PM7_Electronigativity_ev 2.293

PM7_Back_Donation_Energy_ev -0.7895

PM7_Electrophilicity_ev 0.8324650094996834

OPENEYE_Name 2-[4-[[3-[(4-cyano-1-naphthyl)amino]-4-pyridyl]sulfanylmethyl]phenyl]benzoate

SMILES C(#N)c1ccc(c2c1cccc2)Nc3cnccc3SCc4ccc(cc4)c5ccccc5C(=O)[O-]

Canonical_SMILES N#Cc1ccc(c2c1cccc2)Nc1cnccc1SCc1ccc(cc1)c1ccccc1C(=O)O

InChI 1/C30H21N3O2S/c31-17-22-13-14-27(25-7-3-1-6-24(22)25)33-28-18-32-16-15-29(28)36-19-20-9-11-21(12-10-20)23-5-2-4-8-26(23)30(34)35/h1-16,18,33H,19H2,(H,34,35)/p-1/fC30H20N3O2S/q-1

InChI_3D 1S/C30H21N3O2S/c31-17-22-13-14-27(25-7-3-1-6-24(22)25)33-28-18-32-16-15-29(28)36-19-20-9-11-21(12-10-20)23-5-2-4-8-26(23)30(34)35/h1-16,18,33H,19H2,(H,34,35)

AuxInfo 1/1/N:2,4,3,5,9,7,8,12,13,14,10,11,6,15,16,17,1,18,30,25,22,19,23,20,21,24,26,27,28,29,31,32,33,34,35,36/E:(9,10)(11,12)(34,35)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OSHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;s2;s3;s4;;;s5;d10;s11;s6;;d16;;s1d6;d7s19;d8s20;s10d11;d9s22;d12s23;s13d14;d15s21;s18;s16d27;s24;s25;t1;s17d18;s26s27;s29;d29;s28s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s30;s30;s33;/rC:5.8624,2.3661,0;5.8538,-.6382,0;4.9808,-1.1375,0;-6.7238,-3.875,0;-6.7296,-4.875,0;4.1269,2.3771,0;5.8551,.3623,0;4.1091,-.6361,0;-5.8577,-3.375,0;-2.6085,-3.5077,0;-3.476,-2.0052,0;-5.8606,-5.3802,0;-1.738,-3.0051,0;-2.6055,-1.5026,0;3.2545,1.8767,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.9943,1.8698,0;4.9915,.8697,0;4.1191,.3693,0;-3.4731,-3.0052,0;-4.9887,-3.8802,0;-4.9857,-4.8853,0;-1.7321,-2,0;3.2496,.869,0;.8675,.4975,0;;-4.1211,-5.3879,0;-.866,-1.5,0;6.7306,2.8624,0;0,2.0104,0;1.7328,-.0038,0;-4.1241,-6.3879,0;-3.2536,-4.8905,0;0,-1,0;6.2861,-.8894,0;4.9802,-1.6375,0;-7.156,-3.6237,0;-7.1637,-5.1231,0;4.129,2.8771,0;6.2892,.6104,0;3.6751,-.8844,0;-5.8569,-2.875,0;-2.6092,-4.0077,0;-3.9094,-1.7558,0;-5.8635,-5.8802,0;-1.3057,-3.2564,0;-2.607,-1.0026,0;2.8225,2.1284,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-1.933,0;-1.116,-1.067,0;1.7321,-.5038,0;

Duplicates CHEMBL5190081_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190081_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190081_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190081_m2.sdf

Formula	C₃₀H₂₀N₃O₂S
MW	486.57
InChIKey	GQQXWWXAKMQGKK-ZIZRUUFVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.32
logP	7.58058
PSA	111.31
MR	144.605
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.1684
PM7_Total_Energy_ev	-5281.14994
PM7_Electronic_Energy_ev	-48709.33504
PM7_Dipole_Debye	13.25834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.451
PM7_LUMO_Energy_ev	0.865
PM7_COSMO_Area_square_ang	461.39
PM7_COSMO_Volue_cubic_ang	583.78
PM7_Electron_Affinity_ev	-0.865
PM7_Ionization_Energy_ev	5.451
PM7_Energy_Gap_ev	6.316
PM7_Global_Hardness_ev	3.158
PM7_Global_Softness_ev	0.31665611146295125
PM7_Chemical_Potential_ev	-2.293
PM7_Electronigativity_ev	2.293
PM7_Back_Donation_Energy_ev	-0.7895
PM7_Electrophilicity_ev	0.8324650094996834
OPENEYE_Name	2-[4-[[3-[(4-cyano-1-naphthyl)amino]-4-pyridyl]sulfanylmethyl]phenyl]benzoate
SMILES	C(#N)c1ccc(c2c1cccc2)Nc3cnccc3SCc4ccc(cc4)c5ccccc5C(=O)[O-]
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)Nc1cnccc1SCc1ccc(cc1)c1ccccc1C(=O)O
InChI	1/C30H21N3O2S/c31-17-22-13-14-27(25-7-3-1-6-24(22)25)33-28-18-32-16-15-29(28)36-19-20-9-11-21(12-10-20)23-5-2-4-8-26(23)30(34)35/h1-16,18,33H,19H2,(H,34,35)/p-1/fC30H20N3O2S/q-1
InChI_3D	1S/C30H21N3O2S/c31-17-22-13-14-27(25-7-3-1-6-24(22)25)33-28-18-32-16-15-29(28)36-19-20-9-11-21(12-10-20)23-5-2-4-8-26(23)30(34)35/h1-16,18,33H,19H2,(H,34,35)
AuxInfo	1/1/N:2,4,3,5,9,7,8,12,13,14,10,11,6,15,16,17,1,18,30,25,22,19,23,20,21,24,26,27,28,29,31,32,33,34,35,36/E:(9,10)(11,12)(34,35)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OSHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;s2;s3;s4;;;s5;d10;s11;s6;;d16;;s1d6;d7s19;d8s20;s10d11;d9s22;d12s23;s13d14;d15s21;s18;s16d27;s24;s25;t1;s17d18;s26s27;s29;d29;s28s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s30;s30;s33;/rC:5.8624,2.3661,0;5.8538,-.6382,0;4.9808,-1.1375,0;-6.7238,-3.875,0;-6.7296,-4.875,0;4.1269,2.3771,0;5.8551,.3623,0;4.1091,-.6361,0;-5.8577,-3.375,0;-2.6085,-3.5077,0;-3.476,-2.0052,0;-5.8606,-5.3802,0;-1.738,-3.0051,0;-2.6055,-1.5026,0;3.2545,1.8767,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.9943,1.8698,0;4.9915,.8697,0;4.1191,.3693,0;-3.4731,-3.0052,0;-4.9887,-3.8802,0;-4.9857,-4.8853,0;-1.7321,-2,0;3.2496,.869,0;.8675,.4975,0;;-4.1211,-5.3879,0;-.866,-1.5,0;6.7306,2.8624,0;0,2.0104,0;1.7328,-.0038,0;-4.1241,-6.3879,0;-3.2536,-4.8905,0;0,-1,0;6.2861,-.8894,0;4.9802,-1.6375,0;-7.156,-3.6237,0;-7.1637,-5.1231,0;4.129,2.8771,0;6.2892,.6104,0;3.6751,-.8844,0;-5.8569,-2.875,0;-2.6092,-4.0077,0;-3.9094,-1.7558,0;-5.8635,-5.8802,0;-1.3057,-3.2564,0;-2.607,-1.0026,0;2.8225,2.1284,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,-1.933,0;-1.116,-1.067,0;1.7321,-.5038,0;
Duplicates	CHEMBL5190081_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190081_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190081_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190081_m2.sdf