CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199583_m2 (2542560)

Formula C₂₃H₂₂N₃O₂S

MW 404.51

InChIKey KYXZPKBZKRJECH-HHAHOFHSNA-M

Entry_Date 2023-10-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 7

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 0

XLogP3 0

XLogP 4.66

logP 6.05028

PSA 111.31

MR 118.337

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.38821

PM7_Total_Energy_ev -4449.22126

PM7_Electronic_Energy_ev -36853.98639

PM7_Dipole_Debye 22.15364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.799

PM7_LUMO_Energy_ev 0.406

PM7_COSMO_Area_square_ang 414.84

PM7_COSMO_Volue_cubic_ang 503.16

PM7_Electron_Affinity_ev -0.406

PM7_Ionization_Energy_ev 4.799

PM7_Energy_Gap_ev 5.205

PM7_Global_Hardness_ev 2.6025

PM7_Global_Softness_ev 0.38424591738712777

PM7_Chemical_Potential_ev -2.1965

PM7_Electronigativity_ev 2.1965

PM7_Back_Donation_Energy_ev -0.650625

PM7_Electrophilicity_ev 0.9269187800192122

OPENEYE_Name 7-[[3-[(4-cyano-1-naphthyl)amino]-4-pyridyl]sulfanyl]heptanoate

SMILES C(#N)c1ccc(c2c1cccc2)Nc3cnccc3SCCCCCCC(=O)[O-]

Canonical_SMILES N#Cc1ccc(c2c1cccc2)Nc1cnccc1SCCCCCCC(=O)O

InChI 1/C23H23N3O2S/c24-15-17-10-11-20(19-8-5-4-7-18(17)19)26-21-16-25-13-12-22(21)29-14-6-2-1-3-9-23(27)28/h4-5,7-8,10-13,16,26H,1-3,6,9,14H2,(H,27,28)/p-1/fC23H22N3O2S/q-1

InChI_3D 1S/C23H23N3O2S/c24-15-17-10-11-20(19-8-5-4-7-18(17)19)26-21-16-25-13-12-22(21)29-14-6-2-1-3-9-23(27)28/h4-5,7-8,10-13,16,26H,1-3,6,9,14H2,(H,27,28)

AuxInfo 1/1/N:20,21,19,2,3,22,5,6,18,4,7,8,9,23,1,10,11,12,13,14,15,16,17,24,25,26,27,28,29/E:(27,28)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNO-OSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;d8;;s1d4;d5s11;d6s12;d7s13;s10;s8d15;;s17;s18;s19;s20;s21;s22;t1;s9d10;s14s15;s17;d17;s16s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/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;;-6.0622,-4.5,0;-5.1962,-4,0;-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;1.7328,-.0038,0;-6.9282,-4,0;-6.0622,-5.5,0;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;-4.9462,-4.433,0;-5.4462,-3.567,0;-4.0801,-3.933,0;-4.5801,-3.067,0;-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;1.7321,-.5038,0;

Duplicates CHEMBL5199583_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199583_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199583_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199583_m2.sdf

Formula	C₂₃H₂₂N₃O₂S
MW	404.51
InChIKey	KYXZPKBZKRJECH-HHAHOFHSNA-M
Entry_Date	2023-10-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	7
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	0
XLogP3	0
XLogP	4.66
logP	6.05028
PSA	111.31
MR	118.337
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.38821
PM7_Total_Energy_ev	-4449.22126
PM7_Electronic_Energy_ev	-36853.98639
PM7_Dipole_Debye	22.15364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.799
PM7_LUMO_Energy_ev	0.406
PM7_COSMO_Area_square_ang	414.84
PM7_COSMO_Volue_cubic_ang	503.16
PM7_Electron_Affinity_ev	-0.406
PM7_Ionization_Energy_ev	4.799
PM7_Energy_Gap_ev	5.205
PM7_Global_Hardness_ev	2.6025
PM7_Global_Softness_ev	0.38424591738712777
PM7_Chemical_Potential_ev	-2.1965
PM7_Electronigativity_ev	2.1965
PM7_Back_Donation_Energy_ev	-0.650625
PM7_Electrophilicity_ev	0.9269187800192122
OPENEYE_Name	7-[[3-[(4-cyano-1-naphthyl)amino]-4-pyridyl]sulfanyl]heptanoate
SMILES	C(#N)c1ccc(c2c1cccc2)Nc3cnccc3SCCCCCCC(=O)[O-]
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)Nc1cnccc1SCCCCCCC(=O)O
InChI	1/C23H23N3O2S/c24-15-17-10-11-20(19-8-5-4-7-18(17)19)26-21-16-25-13-12-22(21)29-14-6-2-1-3-9-23(27)28/h4-5,7-8,10-13,16,26H,1-3,6,9,14H2,(H,27,28)/p-1/fC23H22N3O2S/q-1
InChI_3D	1S/C23H23N3O2S/c24-15-17-10-11-20(19-8-5-4-7-18(17)19)26-21-16-25-13-12-22(21)29-14-6-2-1-3-9-23(27)28/h4-5,7-8,10-13,16,26H,1-3,6,9,14H2,(H,27,28)
AuxInfo	1/1/N:20,21,19,2,3,22,5,6,18,4,7,8,9,23,1,10,11,12,13,14,15,16,17,24,25,26,27,28,29/E:(27,28)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNO-OSHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;d8;;s1d4;d5s11;d6s12;d7s13;s10;s8d15;;s17;s18;s19;s20;s21;s22;t1;s9d10;s14s15;s17;d17;s16s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/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;;-6.0622,-4.5,0;-5.1962,-4,0;-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;1.7328,-.0038,0;-6.9282,-4,0;-6.0622,-5.5,0;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;-4.9462,-4.433,0;-5.4462,-3.567,0;-4.0801,-3.933,0;-4.5801,-3.067,0;-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;1.7321,-.5038,0;
Duplicates	CHEMBL5199583_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199583_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199583_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199583_m2.sdf