CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188663_m2 (2530653)

Formula C₂₂H₂₀N₃O₂S

MW 390.48

InChIKey YBWWXNFFWWDDOJ-KZYVXEFXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 51

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 4.18

logP 5.22138

PSA 102.52

MR 113.624

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.7445

PM7_Total_Energy_ev -4298.50798

PM7_Electronic_Energy_ev -37206.1498

PM7_Dipole_Debye 17.2454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.534

PM7_LUMO_Energy_ev 1.388

PM7_COSMO_Area_square_ang 361.87

PM7_COSMO_Volue_cubic_ang 477.26

PM7_Electron_Affinity_ev -1.388

PM7_Ionization_Energy_ev 4.534

PM7_Energy_Gap_ev 5.922

PM7_Global_Hardness_ev 2.961

PM7_Global_Softness_ev 0.33772374197906113

PM7_Chemical_Potential_ev -1.573

PM7_Electronigativity_ev 1.573

PM7_Back_Donation_Energy_ev -0.74025

PM7_Electrophilicity_ev 0.41781982438365417

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

SMILES C(#N)c1ccc(c2c1cccc2)N(c3cnccc3SCCCCC(=O)[O-])C

Canonical_SMILES N#Cc1ccc(c2c1cccc2)N(c1cnccc1SCCCCC(=O)O)C

InChI 1/C22H21N3O2S/c1-25(19-10-9-16(14-23)17-6-2-3-7-18(17)19)20-15-24-12-11-21(20)28-13-5-4-8-22(26)27/h2-3,6-7,9-12,15H,4-5,8,13H2,1H3,(H,26,27)/p-1/fC22H20N3O2S/q-1

InChI_3D 1S/C22H21N3O2S/c1-25(19-10-9-16(14-23)17-6-2-3-7-18(17)19)20-15-24-12-11-21(20)28-13-5-4-8-22(26)27/h2-3,6-7,9-12,15H,4-5,8,13H2,1H3,(H,26,27)

AuxInfo 1/1/N:18,2,3,20,21,5,6,19,4,7,8,9,22,1,10,11,12,13,14,15,16,17,23,24,25,26,27,28/E:(26,27)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNO-OSHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;d8;;s1d4;d5s11;d6s12;d7s13;s10;s8d15;;;s17;s19;s20;s21;t1;s9d10;s14s15s18;s17;d17;s16s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/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;1.7313,-1.0038,0;-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;-5.1962,-3,0;-4.3301,-4.5,0;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;1.2313,-1.003,0;1.7306,-1.5038,0;2.2313,-1.0045,0;-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 CHEMBL5188663_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188663_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188663_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188663_m2.sdf

Formula	C₂₂H₂₀N₃O₂S
MW	390.48
InChIKey	YBWWXNFFWWDDOJ-KZYVXEFXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	51
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	4.18
logP	5.22138
PSA	102.52
MR	113.624
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.7445
PM7_Total_Energy_ev	-4298.50798
PM7_Electronic_Energy_ev	-37206.1498
PM7_Dipole_Debye	17.2454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.534
PM7_LUMO_Energy_ev	1.388
PM7_COSMO_Area_square_ang	361.87
PM7_COSMO_Volue_cubic_ang	477.26
PM7_Electron_Affinity_ev	-1.388
PM7_Ionization_Energy_ev	4.534
PM7_Energy_Gap_ev	5.922
PM7_Global_Hardness_ev	2.961
PM7_Global_Softness_ev	0.33772374197906113
PM7_Chemical_Potential_ev	-1.573
PM7_Electronigativity_ev	1.573
PM7_Back_Donation_Energy_ev	-0.74025
PM7_Electrophilicity_ev	0.41781982438365417
OPENEYE_Name	5-[[3-[(4-cyano-1-naphthyl)-methyl-amino]-4-pyridyl]sulfanyl]pentanoate
SMILES	C(#N)c1ccc(c2c1cccc2)N(c3cnccc3SCCCCC(=O)[O-])C
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)N(c1cnccc1SCCCCC(=O)O)C
InChI	1/C22H21N3O2S/c1-25(19-10-9-16(14-23)17-6-2-3-7-18(17)19)20-15-24-12-11-21(20)28-13-5-4-8-22(26)27/h2-3,6-7,9-12,15H,4-5,8,13H2,1H3,(H,26,27)/p-1/fC22H20N3O2S/q-1
InChI_3D	1S/C22H21N3O2S/c1-25(19-10-9-16(14-23)17-6-2-3-7-18(17)19)20-15-24-12-11-21(20)28-13-5-4-8-22(26)27/h2-3,6-7,9-12,15H,4-5,8,13H2,1H3,(H,26,27)
AuxInfo	1/1/N:18,2,3,20,21,5,6,19,4,7,8,9,22,1,10,11,12,13,14,15,16,17,23,24,25,26,27,28/E:(26,27)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNO-OSHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;d8;;s1d4;d5s11;d6s12;d7s13;s10;s8d15;;;s17;s19;s20;s21;t1;s9d10;s14s15s18;s17;d17;s16s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/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;1.7313,-1.0038,0;-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;-5.1962,-3,0;-4.3301,-4.5,0;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;1.2313,-1.003,0;1.7306,-1.5038,0;2.2313,-1.0045,0;-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	CHEMBL5188663_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188663_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188663_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188663_m2.sdf