CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187485_m2 (2529406)

Formula C₂₁H₁₇N₂O₃S

MW 377.44

InChIKey IURHWOIFIWNLLA-FYYQAMPHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 4.29

logP 5.24578

PSA 108.51

MR 105.695

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.20851

PM7_Total_Energy_ev -4244.33616

PM7_Electronic_Energy_ev -32119.91298

PM7_Dipole_Debye 30.37878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.556

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 394.26

PM7_COSMO_Volue_cubic_ang 446.41

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 4.556

PM7_Energy_Gap_ev 4.47

PM7_Global_Hardness_ev 2.235

PM7_Global_Softness_ev 0.44742729306487694

PM7_Chemical_Potential_ev -2.321

PM7_Electronigativity_ev 2.321

PM7_Back_Donation_Energy_ev -0.55875

PM7_Electrophilicity_ev 1.205154586129754

OPENEYE_Name 5-[[3-[(4-cyano-1-naphthyl)oxy]-4-pyridyl]sulfanyl]pentanoate

SMILES C(#N)c1ccc(c2c1cccc2)Oc3cnccc3SCCCCC(=O)[O-]

Canonical_SMILES N#Cc1ccc(c2c1cccc2)Oc1cnccc1SCCCCC(=O)O

InChI 1/C21H18N2O3S/c22-13-15-8-9-18(17-6-2-1-5-16(15)17)26-19-14-23-11-10-20(19)27-12-4-3-7-21(24)25/h1-2,5-6,8-11,14H,3-4,7,12H2,(H,24,25)/p-1/fC21H17N2O3S/q-1

InChI_3D 1S/C21H18N2O3S/c22-13-15-8-9-18(17-6-2-1-5-16(15)17)26-19-14-23-11-10-20(19)27-12-4-3-7-21(24)25/h1-2,5-6,8-11,14H,3-4,7,12H2,(H,24,25)

AuxInfo 1/1/N:2,3,19,20,5,6,18,4,7,8,9,21,1,10,11,12,13,14,15,16,17,22,23,24,25,26,27/E:(24,25)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNO-OOSHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;d8;;s1d4;d5s11;d6s12;d7s13;s10;s8d15;;s17;s18;s19;s20;t1;s9d10;s17;d17;s14s15;s16s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;/rC:5.8624,2.3661,0;5.8538,-.6382,0;4.9808,-1.1375,0;4.1269,2.3771,0;5.8551,.3623,0;4.1091,-.6361,0;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;3.2496,.869,0;.8675,.4975,0;;-4.3301,-3.5,0;-3.4641,-3,0;-2.5981,-2.5,0;-1.7321,-2,0;-.866,-1.5,0;6.7306,2.8624,0;0,2.0104,0;-5.1962,-3,0;-4.3301,-4.5,0;1.7328,-.0038,0;0,-1,0;6.2861,-.8894,0;4.9802,-1.6375,0;4.129,2.8771,0;6.2892,.6104,0;3.6751,-.8844,0;2.8225,2.1284,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,-3.433,0;-3.7141,-2.567,0;-2.3481,-2.933,0;-2.8481,-2.067,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-.616,-1.933,0;-1.116,-1.067,0;

Duplicates CHEMBL5187485_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187485_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187485_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187485_m2.sdf

Formula	C₂₁H₁₇N₂O₃S
MW	377.44
InChIKey	IURHWOIFIWNLLA-FYYQAMPHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	4.29
logP	5.24578
PSA	108.51
MR	105.695
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.20851
PM7_Total_Energy_ev	-4244.33616
PM7_Electronic_Energy_ev	-32119.91298
PM7_Dipole_Debye	30.37878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.556
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	394.26
PM7_COSMO_Volue_cubic_ang	446.41
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	4.556
PM7_Energy_Gap_ev	4.47
PM7_Global_Hardness_ev	2.235
PM7_Global_Softness_ev	0.44742729306487694
PM7_Chemical_Potential_ev	-2.321
PM7_Electronigativity_ev	2.321
PM7_Back_Donation_Energy_ev	-0.55875
PM7_Electrophilicity_ev	1.205154586129754
OPENEYE_Name	5-[[3-[(4-cyano-1-naphthyl)oxy]-4-pyridyl]sulfanyl]pentanoate
SMILES	C(#N)c1ccc(c2c1cccc2)Oc3cnccc3SCCCCC(=O)[O-]
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)Oc1cnccc1SCCCCC(=O)O
InChI	1/C21H18N2O3S/c22-13-15-8-9-18(17-6-2-1-5-16(15)17)26-19-14-23-11-10-20(19)27-12-4-3-7-21(24)25/h1-2,5-6,8-11,14H,3-4,7,12H2,(H,24,25)/p-1/fC21H17N2O3S/q-1
InChI_3D	1S/C21H18N2O3S/c22-13-15-8-9-18(17-6-2-1-5-16(15)17)26-19-14-23-11-10-20(19)27-12-4-3-7-21(24)25/h1-2,5-6,8-11,14H,3-4,7,12H2,(H,24,25)
AuxInfo	1/1/N:2,3,19,20,5,6,18,4,7,8,9,21,1,10,11,12,13,14,15,16,17,22,23,24,25,26,27/E:(24,25)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNO-OOSHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;d8;;s1d4;d5s11;d6s12;d7s13;s10;s8d15;;s17;s18;s19;s20;t1;s9d10;s17;d17;s14s15;s16s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;/rC:5.8624,2.3661,0;5.8538,-.6382,0;4.9808,-1.1375,0;4.1269,2.3771,0;5.8551,.3623,0;4.1091,-.6361,0;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;3.2496,.869,0;.8675,.4975,0;;-4.3301,-3.5,0;-3.4641,-3,0;-2.5981,-2.5,0;-1.7321,-2,0;-.866,-1.5,0;6.7306,2.8624,0;0,2.0104,0;-5.1962,-3,0;-4.3301,-4.5,0;1.7328,-.0038,0;0,-1,0;6.2861,-.8894,0;4.9802,-1.6375,0;4.129,2.8771,0;6.2892,.6104,0;3.6751,-.8844,0;2.8225,2.1284,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,-3.433,0;-3.7141,-2.567,0;-2.3481,-2.933,0;-2.8481,-2.067,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-.616,-1.933,0;-1.116,-1.067,0;
Duplicates	CHEMBL5187485_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187485_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187485_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187485_m2.sdf