CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106869_s0_p7 (7289)

Formula C₂₄H₂₇N₄O₃S

MW 451.56

InChIKey SHAPLXCLVYRXBM-BKYMGHDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 5.0597

PSA 126.9

MR 130.297

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.11446

PM7_Total_Energy_ev -5113.42096

PM7_Electronic_Energy_ev -48628.14894

PM7_Dipole_Debye 19.63729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.353

PM7_LUMO_Energy_ev -4.701

PM7_COSMO_Area_square_ang 407.67

PM7_COSMO_Volue_cubic_ang 535.94

PM7_Electron_Affinity_ev 4.701

PM7_Ionization_Energy_ev 11.353

PM7_Energy_Gap_ev 6.652

PM7_Global_Hardness_ev 3.326

PM7_Global_Softness_ev 0.30066145520144316

PM7_Chemical_Potential_ev -8.027

PM7_Electronigativity_ev 8.027

PM7_Back_Donation_Energy_ev -0.8315

PM7_Electrophilicity_ev 9.686219031870115

OPENEYE_Name [amino-[3-[(2~{R})-2-(2-naphthylsulfonylamino)-3-oxo-3-pyrrolidin-1-yl-propyl]phenyl]methylene]ammonium

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCCC3)Cc4cccc(c4)C(=[NH2+])N

Canonical_SMILES O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=[NH2])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)/p+1/fC24H27N4O3S/h25-26H2/q+1

InChI_3D 1S/C24H27N4O3S/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,3-4,12-13,15,25-26H2/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:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;s19;s19;s20;s15;s18s23;d17;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;s25;/rC:-4.65,4.7656,0;-4.1482,5.6372,0;3.9692,5.5556,0;-4.1462,3.9012,0;-3.1427,5.6443,0;-2.6423,3.0342,0;4.8346,5.0544,0;3.0994,5.0517,0;-1.6374,3.0339,0;-1.6411,4.7786,0;3.9692,3.5505,0;-3.1445,3.8989,0;-2.6439,4.7712,0;4.839,4.0544,0;3.0951,4.0466,0;-1.1368,3.9061,0;5.7065,3.557,0;.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;6.571,4.0596,0;.5008,1.5426,0;5.7095,2.557,0;.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;3.9692,6.0556,0;-4.3957,3.4679,0;-2.8932,6.0776,0;-2.8918,2.6009,0;5.2672,5.3051,0;2.6668,5.3023,0;-1.3869,2.6012,0;-1.3928,5.2125,0;3.9715,3.0505,0;.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;7.0048,3.8109,0;5.2772,2.3057,0;6.1432,2.3083,0;1.1125,4.3426,0;6.5696,4.5596,0;

Duplicates CHEMBL106869_s0_p7;CHEMBL145211_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106869_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106869_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106869_s0_p7.sdf

Formula	C₂₄H₂₇N₄O₃S
MW	451.56
InChIKey	SHAPLXCLVYRXBM-BKYMGHDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	5.0597
PSA	126.9
MR	130.297
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.11446
PM7_Total_Energy_ev	-5113.42096
PM7_Electronic_Energy_ev	-48628.14894
PM7_Dipole_Debye	19.63729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.353
PM7_LUMO_Energy_ev	-4.701
PM7_COSMO_Area_square_ang	407.67
PM7_COSMO_Volue_cubic_ang	535.94
PM7_Electron_Affinity_ev	4.701
PM7_Ionization_Energy_ev	11.353
PM7_Energy_Gap_ev	6.652
PM7_Global_Hardness_ev	3.326
PM7_Global_Softness_ev	0.30066145520144316
PM7_Chemical_Potential_ev	-8.027
PM7_Electronigativity_ev	8.027
PM7_Back_Donation_Energy_ev	-0.8315
PM7_Electrophilicity_ev	9.686219031870115
OPENEYE_Name	[amino-[3-[(2~{R})-2-(2-naphthylsulfonylamino)-3-oxo-3-pyrrolidin-1-yl-propyl]phenyl]methylene]ammonium
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCCC3)Cc4cccc(c4)C(=[NH2+])N
Canonical_SMILES	O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=[NH2])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)/p+1/fC24H27N4O3S/h25-26H2/q+1
InChI_3D	1S/C24H27N4O3S/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,3-4,12-13,15,25-26H2/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:m/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;s19;s19;s20;s15;s18s23;d17;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;s25;/rC:-4.65,4.7656,0;-4.1482,5.6372,0;3.9692,5.5556,0;-4.1462,3.9012,0;-3.1427,5.6443,0;-2.6423,3.0342,0;4.8346,5.0544,0;3.0994,5.0517,0;-1.6374,3.0339,0;-1.6411,4.7786,0;3.9692,3.5505,0;-3.1445,3.8989,0;-2.6439,4.7712,0;4.839,4.0544,0;3.0951,4.0466,0;-1.1368,3.9061,0;5.7065,3.557,0;.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;6.571,4.0596,0;.5008,1.5426,0;5.7095,2.557,0;.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;3.9692,6.0556,0;-4.3957,3.4679,0;-2.8932,6.0776,0;-2.8918,2.6009,0;5.2672,5.3051,0;2.6668,5.3023,0;-1.3869,2.6012,0;-1.3928,5.2125,0;3.9715,3.0505,0;.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;7.0048,3.8109,0;5.2772,2.3057,0;6.1432,2.3083,0;1.1125,4.3426,0;6.5696,4.5596,0;
Duplicates	CHEMBL106869_s0_p7;CHEMBL145211_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106869_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106869_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106869_s0_p7.sdf