CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102502_m2_s0_p0 (2650)

Formula C₂₃H₂₉N₅O₃S

MW 455.57

InChIKey GHOGBMBGVPIAIJ-NGZSYNAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 4.6678

PSA 119.18

MR 135.902

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.52343

PM7_Total_Energy_ev -5209.5041

PM7_Electronic_Energy_ev -47550.3628

PM7_Dipole_Debye 6.41729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 442.66

PM7_COSMO_Volue_cubic_ang 535.14

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 2.65155296404276

OPENEYE_Name 3-[3-[1-(benzenesulfonyl)-4-piperidyl]-2-oxo-1,3-diazepan-1-yl]benzamidine

SMILES c1ccc(cc1)S(=O)(=O)N2CCC(CC2)N3C(=O)N(CCCC3)c4cccc(c4)C(=N)N

Canonical_SMILES O=C1N(CCCCN1c1cccc(c1)C(=N)N)C1CCN(CC1)S(=O)(=O)c1ccccc1

InChI 1/C23H29N5O3S/c24-22(25)18-7-6-8-20(17-18)28-14-5-4-13-27(23(28)29)19-11-15-26(16-12-19)32(30,31)21-9-2-1-3-10-21/h1-3,6-10,17,19H,4-5,11-16H2,(H3,24,25)/f/h24H,25H2

InChI_3D 1S/C23H29N5O3S/c24-22(25)18-7-6-8-20(17-18)28-14-5-4-13-27(23(28)29)19-11-15-26(16-12-19)32(30,31)21-9-2-1-3-10-21/h1-3,6-10,17,19H,4-5,11-16H2,(H3,24,25)

AuxInfo 1/1/N:1,2,3,16,15,4,5,6,7,8,17,18,20,19,21,22,9,10,23,11,12,14,13,24,28,27,26,25,29,30,31,32/E:(2,3)(9,10)(11,12)(15,16)(24,25)(30,31)/F:m/E:(2,3)(9,10)(11,12)(15,16)(30,31)/CRV:32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;;s10;;s15;;;s15;s16;s17;s18;s17s18;w14;s11s13s19;s13s20s23;s21s22;s14;d13;;;s12s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;s28;/rC:4.3245,8.5836,0;4.6743,7.6468,0;3.3392,8.7549,0;3.8878,-.6043,0;4.5627,.1336,0;2.9068,-.3847,0;4.0323,6.8733,0;2.6972,7.9814,0;3.2858,1.3084,0;4.2667,1.0888,0;2.6009,.5727,0;3.0405,7.0367,0;1.3964,1.7712,0;4.9448,1.8238,0;;-.6316,.7845,0;.1294,4.8877,0;1.4644,3.7795,0;1,.0014,0;-.4166,1.7644,0;.7714,5.6611,0;2.1064,4.553,0;.4791,3.9508,0;5.9204,1.6039,0;1.625,.7911,0;.4868,2.2008,0;1.7631,5.4977,0;4.6474,2.7785,0;2.1744,2.3995,0;3.1713,5.6285,0;1.6323,6.9059,0;2.4018,6.2672,0;4.6438,8.9684,0;5.1672,7.5633,0;3.1664,9.224,0;4.0379,-1.0812,0;5.0507,.0244,0;2.5694,-.7537,0;4.2072,6.4049,0;2.2046,8.067,0;3.1378,1.786,0;.1125,-.4872,0;-.4497,-.2185,0;-.941,.3918,0;-1.0836,.9982,0;-.3018,4.6345,0;-.1945,5.2686,0;1.8985,3.5314,0;1.295,3.3091,0;1.4511,-.2142,0;.8898,-.4863,0;-.9166,1.7614,0;-.5296,2.2515,0;.3365,5.9079,0;.938,6.1325,0;2.539,4.8036,0;2.4291,4.1711,0;-.0127,3.8608,0;6.2594,1.9714,0;4.1597,2.8884,0;4.9865,3.146,0;

Duplicates CHEMBL102502_m2_s0_p0;CHEMBL1179843_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102502_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102502_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102502_m2_s0_p0.sdf

Formula	C₂₃H₂₉N₅O₃S
MW	455.57
InChIKey	GHOGBMBGVPIAIJ-NGZSYNAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	4.6678
PSA	119.18
MR	135.902
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.52343
PM7_Total_Energy_ev	-5209.5041
PM7_Electronic_Energy_ev	-47550.3628
PM7_Dipole_Debye	6.41729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	442.66
PM7_COSMO_Volue_cubic_ang	535.14
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	2.65155296404276
OPENEYE_Name	3-[3-[1-(benzenesulfonyl)-4-piperidyl]-2-oxo-1,3-diazepan-1-yl]benzamidine
SMILES	c1ccc(cc1)S(=O)(=O)N2CCC(CC2)N3C(=O)N(CCCC3)c4cccc(c4)C(=N)N
Canonical_SMILES	O=C1N(CCCCN1c1cccc(c1)C(=N)N)C1CCN(CC1)S(=O)(=O)c1ccccc1
InChI	1/C23H29N5O3S/c24-22(25)18-7-6-8-20(17-18)28-14-5-4-13-27(23(28)29)19-11-15-26(16-12-19)32(30,31)21-9-2-1-3-10-21/h1-3,6-10,17,19H,4-5,11-16H2,(H3,24,25)/f/h24H,25H2
InChI_3D	1S/C23H29N5O3S/c24-22(25)18-7-6-8-20(17-18)28-14-5-4-13-27(23(28)29)19-11-15-26(16-12-19)32(30,31)21-9-2-1-3-10-21/h1-3,6-10,17,19H,4-5,11-16H2,(H3,24,25)
AuxInfo	1/1/N:1,2,3,16,15,4,5,6,7,8,17,18,20,19,21,22,9,10,23,11,12,14,13,24,28,27,26,25,29,30,31,32/E:(2,3)(9,10)(11,12)(15,16)(24,25)(30,31)/F:m/E:(2,3)(9,10)(11,12)(15,16)(30,31)/CRV:32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;;s10;;s15;;;s15;s16;s17;s18;s17s18;w14;s11s13s19;s13s20s23;s21s22;s14;d13;;;s12s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;s28;/rC:4.3245,8.5836,0;4.6743,7.6468,0;3.3392,8.7549,0;3.8878,-.6043,0;4.5627,.1336,0;2.9068,-.3847,0;4.0323,6.8733,0;2.6972,7.9814,0;3.2858,1.3084,0;4.2667,1.0888,0;2.6009,.5727,0;3.0405,7.0367,0;1.3964,1.7712,0;4.9448,1.8238,0;;-.6316,.7845,0;.1294,4.8877,0;1.4644,3.7795,0;1,.0014,0;-.4166,1.7644,0;.7714,5.6611,0;2.1064,4.553,0;.4791,3.9508,0;5.9204,1.6039,0;1.625,.7911,0;.4868,2.2008,0;1.7631,5.4977,0;4.6474,2.7785,0;2.1744,2.3995,0;3.1713,5.6285,0;1.6323,6.9059,0;2.4018,6.2672,0;4.6438,8.9684,0;5.1672,7.5633,0;3.1664,9.224,0;4.0379,-1.0812,0;5.0507,.0244,0;2.5694,-.7537,0;4.2072,6.4049,0;2.2046,8.067,0;3.1378,1.786,0;.1125,-.4872,0;-.4497,-.2185,0;-.941,.3918,0;-1.0836,.9982,0;-.3018,4.6345,0;-.1945,5.2686,0;1.8985,3.5314,0;1.295,3.3091,0;1.4511,-.2142,0;.8898,-.4863,0;-.9166,1.7614,0;-.5296,2.2515,0;.3365,5.9079,0;.938,6.1325,0;2.539,4.8036,0;2.4291,4.1711,0;-.0127,3.8608,0;6.2594,1.9714,0;4.1597,2.8884,0;4.9865,3.146,0;
Duplicates	CHEMBL102502_m2_s0_p0;CHEMBL1179843_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102502_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102502_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102502_m2_s0_p0.sdf