CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105920_s0_t1 (6176)

Formula C₂₄H₂₆N₅O₄S

MW 480.56

InChIKey LQEIBHQBTFRJTG-GDOVQMNVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.669

PSA 139.19

MR 133.352

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.52629

PM7_Total_Energy_ev -5579.13866

PM7_Electronic_Energy_ev -53897.59855

PM7_Dipole_Debye 21.02392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.556

PM7_LUMO_Energy_ev -6.205

PM7_COSMO_Area_square_ang 417.46

PM7_COSMO_Volue_cubic_ang 575.95

PM7_Electron_Affinity_ev 6.205

PM7_Ionization_Energy_ev 11.556

PM7_Energy_Gap_ev 5.351

PM7_Global_Hardness_ev 2.6755

PM7_Global_Softness_ev 0.3737619136609979

PM7_Chemical_Potential_ev -8.8805

PM7_Electronigativity_ev 8.8805

PM7_Back_Donation_Energy_ev -0.668875

PM7_Electrophilicity_ev 14.738045271911792

OPENEYE_Name 2-[(3~{Z})-3-benzylsulfonylimino-6-methyl-2-oxo-pyridin-1-ium-1-yl]-~{N}-[[(6~{R})-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]acetamide

SMILES c1ccc(cc1)CS(=O)(=O)N=C2C=CC(=[N+](C2=O)CC(=O)NCC3Cc4cncnc4CC3)C

Canonical_SMILES O=C(C[N]1=C(C)C=C/C(=N/S(=O)(=O)Cc2ccccc2)/C1=O)NC[C@@H]1CCc2c(C1)cncn2

InChI 1/C24H25N5O4S/c1-17-7-9-22(28-34(32,33)15-18-5-3-2-4-6-18)24(31)29(17)14-23(30)26-12-19-8-10-21-20(11-19)13-25-16-27-21/h2-7,9,13,16,19H,8,10-12,14-15H2,1H3/p+1/fC24H26N5O4S/h26H/q+1

InChI_3D 1S/C24H26N5O4S/c1-17-7-9-22(28-34(32,33)15-18-5-3-2-4-6-18)24(31)29(17)14-23(30)26-12-19-8-10-21-20(11-19)13-25-16-27-21/h2-7,9,13,16,19H,8,10-12,14-15H2,1H3,(H,26,30)/b28-22-/t19-/m1/s1

AuxInfo 1/5/N:21,1,2,3,4,5,11,19,12,18,17,24,6,23,22,7,13,9,20,8,10,15,16,14,25,29,26,28,27,31,30,32,33,34/E:(3,4)(5,6)(32,33)/F:m/E:m/CRV:29+1,30-1,34.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s8;;d11;s11;;s12s14;;s8;s10;s18;s17s19;s13;s9;s16;s20;s6d7;s7d10;d13s14s23;w15;s16s24;d14;d16;;;s22s28d32d33;s1;s2;s3;s4;s5;s6;s7;s11;s12;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:-13.02,-1.0073,0;-12.6812,-1.9481,0;-12.3791,-.2396,0;-11.6913,-2.1232,0;-11.3892,-.4147,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;-11.0403,-1.3573,0;1.7358,1.0056,0;-6.661,1.1693,0;-7.3009,.4008,0;-5.6709,.9957,0;-5.9706,-.7132,0;-6.9607,-.5396,0;-3.3507,-.2918,0;.8679,-.4977,0;.8679,1.5135,0;0,1.0056,0;;-5.0312,1.7643,0;-10.0556,-1.5314,0;-4.3357,-.1191,0;-1.7237,.3022,0;3.4748,.0023,0;2.6012,1.5123,0;-5.3207,.0536,0;-8.0862,-1.8797,0;-2.7087,.4749,0;-5.6304,-1.6536,0;-3.0078,-1.2311,0;-9.245,-2.6903,0;-8.8968,-.7208,0;-9.0709,-1.7055,0;-13.5124,-.9202,0;-13.0033,-2.3305,0;-12.5506,.23,0;-11.5219,-2.5936,0;-11.0688,-.0308,0;2.6038,-.9989,0;3.9064,1.258,0;-6.8332,1.6387,0;-7.7934,.4871,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-5.4155,2.0842,0;-4.6469,1.4444,0;-4.7113,2.1486,0;-10.1427,-2.0238,0;-9.9686,-1.0391,0;-4.422,-.6116,0;-4.2494,.3734,0;-1.8101,-.1903,0;-1.6374,.7947,0;-2.8802,.9446,0;

Duplicates CHEMBL105920_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105920_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105920_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105920_s0_t1.sdf

Formula	C₂₄H₂₆N₅O₄S
MW	480.56
InChIKey	LQEIBHQBTFRJTG-GDOVQMNVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.669
PSA	139.19
MR	133.352
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.52629
PM7_Total_Energy_ev	-5579.13866
PM7_Electronic_Energy_ev	-53897.59855
PM7_Dipole_Debye	21.02392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.556
PM7_LUMO_Energy_ev	-6.205
PM7_COSMO_Area_square_ang	417.46
PM7_COSMO_Volue_cubic_ang	575.95
PM7_Electron_Affinity_ev	6.205
PM7_Ionization_Energy_ev	11.556
PM7_Energy_Gap_ev	5.351
PM7_Global_Hardness_ev	2.6755
PM7_Global_Softness_ev	0.3737619136609979
PM7_Chemical_Potential_ev	-8.8805
PM7_Electronigativity_ev	8.8805
PM7_Back_Donation_Energy_ev	-0.668875
PM7_Electrophilicity_ev	14.738045271911792
OPENEYE_Name	2-[(3~{Z})-3-benzylsulfonylimino-6-methyl-2-oxo-pyridin-1-ium-1-yl]-~{N}-[[(6~{R})-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]acetamide
SMILES	c1ccc(cc1)CS(=O)(=O)N=C2C=CC(=[N+](C2=O)CC(=O)NCC3Cc4cncnc4CC3)C
Canonical_SMILES	O=C(C[N]1=C(C)C=C/C(=N/S(=O)(=O)Cc2ccccc2)/C1=O)NC[C@@H]1CCc2c(C1)cncn2
InChI	1/C24H25N5O4S/c1-17-7-9-22(28-34(32,33)15-18-5-3-2-4-6-18)24(31)29(17)14-23(30)26-12-19-8-10-21-20(11-19)13-25-16-27-21/h2-7,9,13,16,19H,8,10-12,14-15H2,1H3/p+1/fC24H26N5O4S/h26H/q+1
InChI_3D	1S/C24H26N5O4S/c1-17-7-9-22(28-34(32,33)15-18-5-3-2-4-6-18)24(31)29(17)14-23(30)26-12-19-8-10-21-20(11-19)13-25-16-27-21/h2-7,9,13,16,19H,8,10-12,14-15H2,1H3,(H,26,30)/b28-22-/t19-/m1/s1
AuxInfo	1/5/N:21,1,2,3,4,5,11,19,12,18,17,24,6,23,22,7,13,9,20,8,10,15,16,14,25,29,26,28,27,31,30,32,33,34/E:(3,4)(5,6)(32,33)/F:m/E:m/CRV:29+1,30-1,34.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s8;;d11;s11;;s12s14;;s8;s10;s18;s17s19;s13;s9;s16;s20;s6d7;s7d10;d13s14s23;w15;s16s24;d14;d16;;;s22s28d32d33;s1;s2;s3;s4;s5;s6;s7;s11;s12;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:-13.02,-1.0073,0;-12.6812,-1.9481,0;-12.3791,-.2396,0;-11.6913,-2.1232,0;-11.3892,-.4147,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;-11.0403,-1.3573,0;1.7358,1.0056,0;-6.661,1.1693,0;-7.3009,.4008,0;-5.6709,.9957,0;-5.9706,-.7132,0;-6.9607,-.5396,0;-3.3507,-.2918,0;.8679,-.4977,0;.8679,1.5135,0;0,1.0056,0;;-5.0312,1.7643,0;-10.0556,-1.5314,0;-4.3357,-.1191,0;-1.7237,.3022,0;3.4748,.0023,0;2.6012,1.5123,0;-5.3207,.0536,0;-8.0862,-1.8797,0;-2.7087,.4749,0;-5.6304,-1.6536,0;-3.0078,-1.2311,0;-9.245,-2.6903,0;-8.8968,-.7208,0;-9.0709,-1.7055,0;-13.5124,-.9202,0;-13.0033,-2.3305,0;-12.5506,.23,0;-11.5219,-2.5936,0;-11.0688,-.0308,0;2.6038,-.9989,0;3.9064,1.258,0;-6.8332,1.6387,0;-7.7934,.4871,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-5.4155,2.0842,0;-4.6469,1.4444,0;-4.7113,2.1486,0;-10.1427,-2.0238,0;-9.9686,-1.0391,0;-4.422,-.6116,0;-4.2494,.3734,0;-1.8101,-.1903,0;-1.6374,.7947,0;-2.8802,.9446,0;
Duplicates	CHEMBL105920_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105920_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105920_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105920_s0_t1.sdf