CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192799_m2 (2535234)

Formula C₂₅H₁₈N₃O₂S

MW 424.5

InChIKey XHNMOXLXSWMZCK-XMWBCINDNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

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 0

XLogP3 0

XLogP 4.96

logP 5.86488

PSA 102.52

MR 124.07

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.77745

PM7_Total_Energy_ev -4639.45497

PM7_Electronic_Energy_ev -41361.86924

PM7_Dipole_Debye 20.02544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.022

PM7_LUMO_Energy_ev 1.143

PM7_COSMO_Area_square_ang 381.27

PM7_COSMO_Volue_cubic_ang 509.11

PM7_Electron_Affinity_ev -1.143

PM7_Ionization_Energy_ev 5.022

PM7_Energy_Gap_ev 6.165

PM7_Global_Hardness_ev 3.0825

PM7_Global_Softness_ev 0.32441200324412

PM7_Chemical_Potential_ev -1.9395

PM7_Electronigativity_ev 1.9395

PM7_Back_Donation_Energy_ev -0.770625

PM7_Electrophilicity_ev 0.6101638686131386

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

SMILES C(#N)c1ccc(c2c1cccc2)N(c3cnccc3SCc4cccc(c4)C(=O)[O-])C

Canonical_SMILES N#Cc1ccc(c2c1cccc2)N(c1cnccc1SCc1cccc(c1)C(=O)O)C

InChI 1/C25H19N3O2S/c1-28(22-10-9-19(14-26)20-7-2-3-8-21(20)22)23-15-27-12-11-24(23)31-16-17-5-4-6-18(13-17)25(29)30/h2-13,15H,16H2,1H3,(H,29,30)/p-1/fC25H18N3O2S/q-1

InChI_3D 1S/C25H19N3O2S/c1-28(22-10-9-19(14-26)20-7-2-3-8-21(20)22)23-15-27-12-11-24(23)31-16-17-5-4-6-18(13-17)25(29)30/h2-13,15H,16H2,1H3,(H,29,30)

AuxInfo 1/1/N:24,2,3,4,9,8,6,7,5,10,11,13,12,1,14,25,19,18,15,16,17,20,21,22,23,26,27,28,29,30,31/E:(29,30)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OSHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s4;s5;;;d11;;s1d5;d6s15;d7s16;s8d12;d9s12;d10s17;s14;s11d21;s18;;s19;t1;s13d14;s20s21s24;s23;d23;s22s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;/rC:5.8624,2.3661,0;5.8538,-.6382,0;4.9808,-1.1375,0;-2.6085,-3.5077,0;4.1269,2.3771,0;5.8551,.3623,0;4.1091,-.6361,0;-3.4731,-3.0052,0;-1.738,-3.0051,0;3.2545,1.8767,0;-.8675,.4975,0;-2.6055,-1.5026,0;-.8675,1.5027,0;.8675,1.5027,0;4.9943,1.8698,0;4.9915,.8697,0;4.1191,.3693,0;-3.476,-2.0052,0;-1.7321,-2,0;3.2496,.869,0;.8675,.4975,0;;-4.3428,-1.5064,0;1.7313,-1.0038,0;-.866,-1.5,0;6.7306,2.8624,0;0,2.0104,0;1.7328,-.0038,0;-4.3442,-.5064,0;-5.2081,-2.0077,0;0,-1,0;6.2861,-.8894,0;4.9802,-1.6375,0;-2.6092,-4.0077,0;4.129,2.8771,0;6.2892,.6104,0;3.6751,-.8844,0;-3.9061,-3.2552,0;-1.3057,-3.2564,0;2.8225,2.1284,0;-1.3001,.2469,0;-2.607,-1.0026,0;-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;-.616,-1.933,0;-1.116,-1.067,0;

Duplicates CHEMBL5192799_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192799_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192799_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192799_m2.sdf

Formula	C₂₅H₁₈N₃O₂S
MW	424.5
InChIKey	XHNMOXLXSWMZCK-XMWBCINDNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
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	0
XLogP3	0
XLogP	4.96
logP	5.86488
PSA	102.52
MR	124.07
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.77745
PM7_Total_Energy_ev	-4639.45497
PM7_Electronic_Energy_ev	-41361.86924
PM7_Dipole_Debye	20.02544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.022
PM7_LUMO_Energy_ev	1.143
PM7_COSMO_Area_square_ang	381.27
PM7_COSMO_Volue_cubic_ang	509.11
PM7_Electron_Affinity_ev	-1.143
PM7_Ionization_Energy_ev	5.022
PM7_Energy_Gap_ev	6.165
PM7_Global_Hardness_ev	3.0825
PM7_Global_Softness_ev	0.32441200324412
PM7_Chemical_Potential_ev	-1.9395
PM7_Electronigativity_ev	1.9395
PM7_Back_Donation_Energy_ev	-0.770625
PM7_Electrophilicity_ev	0.6101638686131386
OPENEYE_Name	3-[[3-[(4-cyano-1-naphthyl)-methyl-amino]-4-pyridyl]sulfanylmethyl]benzoate
SMILES	C(#N)c1ccc(c2c1cccc2)N(c3cnccc3SCc4cccc(c4)C(=O)[O-])C
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)N(c1cnccc1SCc1cccc(c1)C(=O)O)C
InChI	1/C25H19N3O2S/c1-28(22-10-9-19(14-26)20-7-2-3-8-21(20)22)23-15-27-12-11-24(23)31-16-17-5-4-6-18(13-17)25(29)30/h2-13,15H,16H2,1H3,(H,29,30)/p-1/fC25H18N3O2S/q-1
InChI_3D	1S/C25H19N3O2S/c1-28(22-10-9-19(14-26)20-7-2-3-8-21(20)22)23-15-27-12-11-24(23)31-16-17-5-4-6-18(13-17)25(29)30/h2-13,15H,16H2,1H3,(H,29,30)
AuxInfo	1/1/N:24,2,3,4,9,8,6,7,5,10,11,13,12,1,14,25,19,18,15,16,17,20,21,22,23,26,27,28,29,30,31/E:(29,30)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OSHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s4;s5;;;d11;;s1d5;d6s15;d7s16;s8d12;d9s12;d10s17;s14;s11d21;s18;;s19;t1;s13d14;s20s21s24;s23;d23;s22s25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;/rC:5.8624,2.3661,0;5.8538,-.6382,0;4.9808,-1.1375,0;-2.6085,-3.5077,0;4.1269,2.3771,0;5.8551,.3623,0;4.1091,-.6361,0;-3.4731,-3.0052,0;-1.738,-3.0051,0;3.2545,1.8767,0;-.8675,.4975,0;-2.6055,-1.5026,0;-.8675,1.5027,0;.8675,1.5027,0;4.9943,1.8698,0;4.9915,.8697,0;4.1191,.3693,0;-3.476,-2.0052,0;-1.7321,-2,0;3.2496,.869,0;.8675,.4975,0;;-4.3428,-1.5064,0;1.7313,-1.0038,0;-.866,-1.5,0;6.7306,2.8624,0;0,2.0104,0;1.7328,-.0038,0;-4.3442,-.5064,0;-5.2081,-2.0077,0;0,-1,0;6.2861,-.8894,0;4.9802,-1.6375,0;-2.6092,-4.0077,0;4.129,2.8771,0;6.2892,.6104,0;3.6751,-.8844,0;-3.9061,-3.2552,0;-1.3057,-3.2564,0;2.8225,2.1284,0;-1.3001,.2469,0;-2.607,-1.0026,0;-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;-.616,-1.933,0;-1.116,-1.067,0;
Duplicates	CHEMBL5192799_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192799_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192799_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192799_m2.sdf