CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191628_m2 (2533968)

Formula C₃₀H₁₉N₂O₃S

MW 487.55

InChIKey VNMAGFREEBDBJO-MANKFPJSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 8

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 6.93

logP 7.55628

PSA 108.51

MR 141.577

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.16701

PM7_Total_Energy_ev -5376.0084

PM7_Electronic_Energy_ev -50026.06764

PM7_Dipole_Debye 19.46342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.096

PM7_LUMO_Energy_ev 0.173

PM7_COSMO_Area_square_ang 442.53

PM7_COSMO_Volue_cubic_ang 578.21

PM7_Electron_Affinity_ev -0.173

PM7_Ionization_Energy_ev 5.096

PM7_Energy_Gap_ev 5.269

PM7_Global_Hardness_ev 2.6345

PM7_Global_Softness_ev 0.37957866767887644

PM7_Chemical_Potential_ev -2.4615

PM7_Electronigativity_ev 2.4615

PM7_Back_Donation_Energy_ev -0.658625

PM7_Electrophilicity_ev 1.1499302049724804

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

SMILES C(#N)c1ccc(c2c1cccc2)Oc3cnccc3SCc4ccc(cc4)c5ccccc5C(=O)[O-]

Canonical_SMILES N#Cc1ccc(c2c1cccc2)Oc1cnccc1SCc1ccc(cc1)c1ccccc1C(=O)O

InChI 1/C30H20N2O3S/c31-17-22-13-14-27(25-7-3-1-6-24(22)25)35-28-18-32-16-15-29(28)36-19-20-9-11-21(12-10-20)23-5-2-4-8-26(23)30(33)34/h1-16,18H,19H2,(H,33,34)/p-1/fC30H19N2O3S/q-1

InChI_3D 1S/C30H20N2O3S/c31-17-22-13-14-27(25-7-3-1-6-24(22)25)35-28-18-32-16-15-29(28)36-19-20-9-11-21(12-10-20)23-5-2-4-8-26(23)30(33)34/h1-16,18H,19H2,(H,33,34)

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)(33,34)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOSHHHHHHHHHHHHHHHHHHH/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;s29;d29;s26s27;s28s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s30;s30;/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;-4.1241,-6.3879,0;-3.2536,-4.8905,0;1.7328,-.0038,0;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;

Duplicates CHEMBL5191628_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191628_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191628_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191628_m2.sdf

Formula	C₃₀H₁₉N₂O₃S
MW	487.55
InChIKey	VNMAGFREEBDBJO-MANKFPJSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	8
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	6.93
logP	7.55628
PSA	108.51
MR	141.577
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.16701
PM7_Total_Energy_ev	-5376.0084
PM7_Electronic_Energy_ev	-50026.06764
PM7_Dipole_Debye	19.46342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.096
PM7_LUMO_Energy_ev	0.173
PM7_COSMO_Area_square_ang	442.53
PM7_COSMO_Volue_cubic_ang	578.21
PM7_Electron_Affinity_ev	-0.173
PM7_Ionization_Energy_ev	5.096
PM7_Energy_Gap_ev	5.269
PM7_Global_Hardness_ev	2.6345
PM7_Global_Softness_ev	0.37957866767887644
PM7_Chemical_Potential_ev	-2.4615
PM7_Electronigativity_ev	2.4615
PM7_Back_Donation_Energy_ev	-0.658625
PM7_Electrophilicity_ev	1.1499302049724804
OPENEYE_Name	2-[4-[[3-[(4-cyano-1-naphthyl)oxy]-4-pyridyl]sulfanylmethyl]phenyl]benzoate
SMILES	C(#N)c1ccc(c2c1cccc2)Oc3cnccc3SCc4ccc(cc4)c5ccccc5C(=O)[O-]
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)Oc1cnccc1SCc1ccc(cc1)c1ccccc1C(=O)O
InChI	1/C30H20N2O3S/c31-17-22-13-14-27(25-7-3-1-6-24(22)25)35-28-18-32-16-15-29(28)36-19-20-9-11-21(12-10-20)23-5-2-4-8-26(23)30(33)34/h1-16,18H,19H2,(H,33,34)/p-1/fC30H19N2O3S/q-1
InChI_3D	1S/C30H20N2O3S/c31-17-22-13-14-27(25-7-3-1-6-24(22)25)35-28-18-32-16-15-29(28)36-19-20-9-11-21(12-10-20)23-5-2-4-8-26(23)30(33)34/h1-16,18H,19H2,(H,33,34)
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)(33,34)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOSHHHHHHHHHHHHHHHHHHH/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;s29;d29;s26s27;s28s30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s30;s30;/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;-4.1241,-6.3879,0;-3.2536,-4.8905,0;1.7328,-.0038,0;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;
Duplicates	CHEMBL5191628_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191628_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191628_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191628_m2.sdf