CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106869_s0_p0 (7288)

Formula C₂₄H₂₆N₄O₃S

MW 450.55

InChIKey SHAPLXCLVYRXBM-QJLSXHJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 4.8455

PSA 124.73

MR 129.334

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.00041

PM7_Total_Energy_ev -5105.70295

PM7_Electronic_Energy_ev -48563.76983

PM7_Dipole_Debye 9.94315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 400.66

PM7_COSMO_Volue_cubic_ang 538.45

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 3.152205786163522

OPENEYE_Name 3-[(2~{R})-2-(2-naphthylsulfonylamino)-3-oxo-3-pyrrolidin-1-yl-propyl]benzamidine

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCCC3)Cc4cccc(c4)C(=N)N

Canonical_SMILES O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCCC1

InChI 1/C24H26N4O3S/c25-23(26)20-9-5-6-17(14-20)15-22(24(29)28-12-3-4-13-28)27-32(30,31)21-11-10-18-7-1-2-8-19(18)16-21/h1-2,5-11,14,16,22,27H,3-4,12-13,15H2,(H3,25,26)/f/h25H,26H2

InChI_3D 1S/C24H26N4O3S/c25-23(26)20-9-5-6-17(14-20)15-22(24(29)28-12-3-4-13-28)27-32(30,31)21-11-10-18-7-1-2-8-19(18)16-21/h1-2,5-11,14,16,22,27H,3-4,12-13,15H2,(H3,25,26)/t22-/m1/s1

AuxInfo 1/1/N:1,2,19,20,3,8,4,5,7,6,9,21,22,11,23,10,15,12,13,14,16,24,17,18,25,27,28,26,29,30,31,32/E:(3,4)(12,13)(25,26)(30,31)/F:m/E:(3,4)(12,13)(30,31)/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;s19;s19;s20;s15;s18s23;w17;s18s21s22;s17;s24;d18;;;s16s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s27;s28;/rC:-4.65,4.7656,0;-4.1482,5.6372,0;4.839,4.0544,0;-4.1462,3.9012,0;-3.1427,5.6443,0;-2.6423,3.0342,0;4.8346,5.0544,0;3.9692,3.5505,0;-1.6374,3.0339,0;-1.6411,4.7786,0;3.0994,5.0517,0;-3.1445,3.8989,0;-2.6439,4.7712,0;3.9692,5.5556,0;3.0951,4.0466,0;-1.1368,3.9061,0;3.9691,6.5556,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2298,3.5452,0;1.3645,3.0439,0;3.1031,7.0556,0;.5008,1.5426,0;4.8351,7.0557,0;.8632,3.9092,0;-.3675,3.0413,0;-.1383,4.9077,0;-.1353,2.9077,0;-.1368,3.9077,0;-5.15,4.7642,0;-4.4,6.0691,0;5.2728,3.8057,0;-4.3957,3.4679,0;-2.8932,6.0776,0;-2.8918,2.6009,0;5.2672,5.3051,0;3.9715,3.0505,0;-1.3869,2.6012,0;-1.3928,5.2125,0;2.6668,5.3023,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.4805,3.1126,0;1.9791,3.9779,0;1.6152,2.6113,0;3.103,7.5556,0;5.2681,6.8057,0;4.8351,7.5557,0;1.1125,4.3426,0;

Duplicates CHEMBL106869_s0_p0;CHEMBL145211_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106869_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106869_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106869_s0_p0.sdf

Formula	C₂₄H₂₆N₄O₃S
MW	450.55
InChIKey	SHAPLXCLVYRXBM-QJLSXHJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	4.8455
PSA	124.73
MR	129.334
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.00041
PM7_Total_Energy_ev	-5105.70295
PM7_Electronic_Energy_ev	-48563.76983
PM7_Dipole_Debye	9.94315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	400.66
PM7_COSMO_Volue_cubic_ang	538.45
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	3.152205786163522
OPENEYE_Name	3-[(2~{R})-2-(2-naphthylsulfonylamino)-3-oxo-3-pyrrolidin-1-yl-propyl]benzamidine
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCCC3)Cc4cccc(c4)C(=N)N
Canonical_SMILES	O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCCC1
InChI	1/C24H26N4O3S/c25-23(26)20-9-5-6-17(14-20)15-22(24(29)28-12-3-4-13-28)27-32(30,31)21-11-10-18-7-1-2-8-19(18)16-21/h1-2,5-11,14,16,22,27H,3-4,12-13,15H2,(H3,25,26)/f/h25H,26H2
InChI_3D	1S/C24H26N4O3S/c25-23(26)20-9-5-6-17(14-20)15-22(24(29)28-12-3-4-13-28)27-32(30,31)21-11-10-18-7-1-2-8-19(18)16-21/h1-2,5-11,14,16,22,27H,3-4,12-13,15H2,(H3,25,26)/t22-/m1/s1
AuxInfo	1/1/N:1,2,19,20,3,8,4,5,7,6,9,21,22,11,23,10,15,12,13,14,16,24,17,18,25,27,28,26,29,30,31,32/E:(3,4)(12,13)(25,26)(30,31)/F:m/E:(3,4)(12,13)(30,31)/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;s19;s19;s20;s15;s18s23;w17;s18s21s22;s17;s24;d18;;;s16s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s27;s28;/rC:-4.65,4.7656,0;-4.1482,5.6372,0;4.839,4.0544,0;-4.1462,3.9012,0;-3.1427,5.6443,0;-2.6423,3.0342,0;4.8346,5.0544,0;3.9692,3.5505,0;-1.6374,3.0339,0;-1.6411,4.7786,0;3.0994,5.0517,0;-3.1445,3.8989,0;-2.6439,4.7712,0;3.9692,5.5556,0;3.0951,4.0466,0;-1.1368,3.9061,0;3.9691,6.5556,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2298,3.5452,0;1.3645,3.0439,0;3.1031,7.0556,0;.5008,1.5426,0;4.8351,7.0557,0;.8632,3.9092,0;-.3675,3.0413,0;-.1383,4.9077,0;-.1353,2.9077,0;-.1368,3.9077,0;-5.15,4.7642,0;-4.4,6.0691,0;5.2728,3.8057,0;-4.3957,3.4679,0;-2.8932,6.0776,0;-2.8918,2.6009,0;5.2672,5.3051,0;3.9715,3.0505,0;-1.3869,2.6012,0;-1.3928,5.2125,0;2.6668,5.3023,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.4805,3.1126,0;1.9791,3.9779,0;1.6152,2.6113,0;3.103,7.5556,0;5.2681,6.8057,0;4.8351,7.5557,0;1.1125,4.3426,0;
Duplicates	CHEMBL106869_s0_p0;CHEMBL145211_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106869_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106869_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106869_s0_p0.sdf