CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103340_s0_p0_t0 (3446)

Formula C₂₆H₂₅N₅O₄S

MW 503.57

InChIKey XGUNBWTZXGYVPQ-RJLLHIPTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.96

logP 5.515

PSA 153.83

MR 141.301

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.94967

PM7_Total_Energy_ev -5818.12501

PM7_Electronic_Energy_ev -52964.42494

PM7_Dipole_Debye 3.57701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 487.56

PM7_COSMO_Volue_cubic_ang 575.55

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 2.971607843137255

OPENEYE_Name 3-[(1~{Z})-1-[2,5-dioxo-1-[4-(2-sulfamoylphenyl)phenyl]pyrrolidin-3-ylidene]ethyl]-~{N}-(methylamino)benzamidine

SMILES c1ccc(c(c1)c2ccc(cc2)N3C(=O)C(=C(c4cccc(c4)C(=N)NNC)C)CC3=O)S(=O)(=O)N

Canonical_SMILES CNNC(=N)c1cccc(c1)/C(=C1/CC(=O)N(C1=O)c1ccc(cc1)c1ccccc1S(=O)(=O)N)/C

InChI 1/C26H25N5O4S/c1-16(18-6-5-7-19(14-18)25(27)30-29-2)22-15-24(32)31(26(22)33)20-12-10-17(11-13-20)21-8-3-4-9-23(21)36(28,34)35/h3-14,29H,15H2,1-2H3,(H2,27,30)(H2,28,34,35)/f/h27,30H,28H2

InChI_3D 1S/C26H25N5O4S/c1-16(18-6-5-7-19(14-18)25(27)30-29-2)22-15-24(32)31(26(22)33)20-12-10-17(11-13-20)21-8-3-4-9-23(21)36(28,34)35/h3-14,29H,15H2,1-2H3,(H2,27,30)(H2,28,34,35)/b22-16-

AuxInfo 1/1/N:25,26,1,2,3,7,8,4,11,5,6,9,10,12,24,22,13,15,16,17,14,19,18,21,23,20,27,29,31,30,28,33,32,34,35,36/E:(10,11)(12,13)(34,35)/F:m/E:m/CRV:36.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;;s19;;s15w19;s16;s19s21;s22;;w23;s17s20s21;;s23;s26s30;d20;d21;;;s18s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s25;s26;s26;s26;s27;s29;s29;s30;s31;/rC:-.3808,7.8017,0;.4815,8.3081,0;1.5246,-3.4275,0;-.3792,6.8017,0;1.3645,4.0568,0;-.3705,4.0542,0;1.1151,-2.5152,0;.9339,-4.2408,0;1.366,3.0516,0;-.369,3.049,0;1.3543,7.8094,0;-.4699,-3.2212,0;.4962,4.553,0;.4935,6.303,0;.1208,-2.4079,0;-.0664,-4.1418,0;.4993,2.5426,0;1.3647,6.8043,0;;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;-.654,-4.9509,0;1.0015,0,0;-1.5832,-.7024,0;-.428,-7.5869,0;-1.6486,-4.8465,0;.5008,1.5426,0;3.1012,5.8121,0;-.2472,-5.8644,0;-.8348,-6.6735,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.7291,7.1765,0;1.7369,5.44,0;2.233,6.3082,0;-.815,8.0498,0;.4785,8.8081,0;2.022,-3.479,0;-.8115,6.5504,0;1.7967,4.3081,0;-.8036,4.3041,0;1.4089,-2.1106,0;1.1387,-4.6969,0;1.8001,2.8036,0;-.8024,2.7996,0;1.7854,8.0626,0;-.967,-3.1675,0;1.4904,-.1047,0;.9488,-.4972,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;-2.0804,-.6495,0;.0288,-7.3835,0;-.8847,-7.7904,0;-.2245,-8.0437,0;-1.9424,-5.251,0;3.5331,6.064,0;3.1035,5.3121,0;.2501,-5.9166,0;-1.3321,-6.6213,0;

Duplicates CHEMBL103340_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103340_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103340_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103340_s0_p0_t0.sdf

Formula	C₂₆H₂₅N₅O₄S
MW	503.57
InChIKey	XGUNBWTZXGYVPQ-RJLLHIPTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.96
logP	5.515
PSA	153.83
MR	141.301
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.94967
PM7_Total_Energy_ev	-5818.12501
PM7_Electronic_Energy_ev	-52964.42494
PM7_Dipole_Debye	3.57701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	487.56
PM7_COSMO_Volue_cubic_ang	575.55
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	2.971607843137255
OPENEYE_Name	3-[(1~{Z})-1-[2,5-dioxo-1-[4-(2-sulfamoylphenyl)phenyl]pyrrolidin-3-ylidene]ethyl]-~{N}-(methylamino)benzamidine
SMILES	c1ccc(c(c1)c2ccc(cc2)N3C(=O)C(=C(c4cccc(c4)C(=N)NNC)C)CC3=O)S(=O)(=O)N
Canonical_SMILES	CNNC(=N)c1cccc(c1)/C(=C1/CC(=O)N(C1=O)c1ccc(cc1)c1ccccc1S(=O)(=O)N)/C
InChI	1/C26H25N5O4S/c1-16(18-6-5-7-19(14-18)25(27)30-29-2)22-15-24(32)31(26(22)33)20-12-10-17(11-13-20)21-8-3-4-9-23(21)36(28,34)35/h3-14,29H,15H2,1-2H3,(H2,27,30)(H2,28,34,35)/f/h27,30H,28H2
InChI_3D	1S/C26H25N5O4S/c1-16(18-6-5-7-19(14-18)25(27)30-29-2)22-15-24(32)31(26(22)33)20-12-10-17(11-13-20)21-8-3-4-9-23(21)36(28,34)35/h3-14,29H,15H2,1-2H3,(H2,27,30)(H2,28,34,35)/b22-16-
AuxInfo	1/1/N:25,26,1,2,3,7,8,4,11,5,6,9,10,12,24,22,13,15,16,17,14,19,18,21,23,20,27,29,31,30,28,33,32,34,35,36/E:(10,11)(12,13)(34,35)/F:m/E:m/CRV:36.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;;s19;;s15w19;s16;s19s21;s22;;w23;s17s20s21;;s23;s26s30;d20;d21;;;s18s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s25;s26;s26;s26;s27;s29;s29;s30;s31;/rC:-.3808,7.8017,0;.4815,8.3081,0;1.5246,-3.4275,0;-.3792,6.8017,0;1.3645,4.0568,0;-.3705,4.0542,0;1.1151,-2.5152,0;.9339,-4.2408,0;1.366,3.0516,0;-.369,3.049,0;1.3543,7.8094,0;-.4699,-3.2212,0;.4962,4.553,0;.4935,6.303,0;.1208,-2.4079,0;-.0664,-4.1418,0;.4993,2.5426,0;1.3647,6.8043,0;;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;-.654,-4.9509,0;1.0015,0,0;-1.5832,-.7024,0;-.428,-7.5869,0;-1.6486,-4.8465,0;.5008,1.5426,0;3.1012,5.8121,0;-.2472,-5.8644,0;-.8348,-6.6735,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.7291,7.1765,0;1.7369,5.44,0;2.233,6.3082,0;-.815,8.0498,0;.4785,8.8081,0;2.022,-3.479,0;-.8115,6.5504,0;1.7967,4.3081,0;-.8036,4.3041,0;1.4089,-2.1106,0;1.1387,-4.6969,0;1.8001,2.8036,0;-.8024,2.7996,0;1.7854,8.0626,0;-.967,-3.1675,0;1.4904,-.1047,0;.9488,-.4972,0;-1.5303,-.2052,0;-1.6361,-1.1996,0;-2.0804,-.6495,0;.0288,-7.3835,0;-.8847,-7.7904,0;-.2245,-8.0437,0;-1.9424,-5.251,0;3.5331,6.064,0;3.1035,5.3121,0;.2501,-5.9166,0;-1.3321,-6.6213,0;
Duplicates	CHEMBL103340_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103340_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103340_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103340_s0_p0_t0.sdf