CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104995_m2_s0_p0 (5194)

Formula C₂₁H₂₇N₅O₃S₂

MW 461.6

InChIKey WDNGKOMGWMGLJU-CQJXFFTONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

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 1.96

logP 4.7293

PSA 147.42

MR 133.779

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.82647

PM7_Total_Energy_ev -5113.29839

PM7_Electronic_Energy_ev -45648.11748

PM7_Dipole_Debye 6.6587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 435.95

PM7_COSMO_Volue_cubic_ang 527.85

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 3.038452924348379

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

SMILES c1cc(cc(c1)N2C(=O)N(CCCC2)C3CCN(CC3)S(=O)(=O)c4cccs4)C(=N)N

Canonical_SMILES O=C1N(CCCCN1c1cccc(c1)C(=N)N)C1CCN(CC1)S(=O)(=O)c1cccs1

InChI 1/C21H27N5O3S2/c22-20(23)16-5-3-6-18(15-16)26-11-2-1-10-25(21(26)27)17-8-12-24(13-9-17)31(28,29)19-7-4-14-30-19/h3-7,14-15,17H,1-2,8-13H2,(H3,22,23)/f/h22H,23H2

InChI_3D 1S/C21H27N5O3S2/c22-20(23)16-5-3-6-18(15-16)26-11-2-1-10-25(21(26)27)17-8-12-24(13-9-17)31(28,29)19-7-4-14-30-19/h3-7,14-15,17H,1-2,8-13H2,(H3,22,23)

AuxInfo 1/1/N:14,13,1,2,3,4,5,15,16,18,17,19,20,7,6,8,21,9,10,12,11,22,26,25,24,23,27,28,29,30,31/E:(8,9)(12,13)(22,23)(28,29)/F:m/E:(8,9)(12,13)(28,29)/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;;s8;;s13;;;s13;s14;s15;s16;s15s16;w12;s9s11s17;s11s18s21;s19s20;s12;d11;;;s7s10;s10s25d28d29;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;s26;/rC:3.8878,-.6043,0;3.6397,8.5439,0;4.5627,.1336,0;2.9068,-.3847,0;2.794,8.0074,0;3.2858,1.3084,0;4.4083,7.9043,0;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;4.0431,6.973,0;2.4018,6.2672,0;4.0379,-1.0812,0;3.6719,9.0428,0;5.0507,.0244,0;2.5694,-.7537,0;2.3293,8.1922,0;3.1378,1.786,0;4.8926,8.0287,0;.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 CHEMBL104995_m2_s0_p0;CHEMBL1179928_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104995_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104995_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104995_m2_s0_p0.sdf

Formula	C₂₁H₂₇N₅O₃S₂
MW	461.6
InChIKey	WDNGKOMGWMGLJU-CQJXFFTONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
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	1.96
logP	4.7293
PSA	147.42
MR	133.779
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.82647
PM7_Total_Energy_ev	-5113.29839
PM7_Electronic_Energy_ev	-45648.11748
PM7_Dipole_Debye	6.6587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	435.95
PM7_COSMO_Volue_cubic_ang	527.85
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	3.038452924348379
OPENEYE_Name	3-[2-oxo-3-[1-(2-thienylsulfonyl)-4-piperidyl]-1,3-diazepan-1-yl]benzamidine
SMILES	c1cc(cc(c1)N2C(=O)N(CCCC2)C3CCN(CC3)S(=O)(=O)c4cccs4)C(=N)N
Canonical_SMILES	O=C1N(CCCCN1c1cccc(c1)C(=N)N)C1CCN(CC1)S(=O)(=O)c1cccs1
InChI	1/C21H27N5O3S2/c22-20(23)16-5-3-6-18(15-16)26-11-2-1-10-25(21(26)27)17-8-12-24(13-9-17)31(28,29)19-7-4-14-30-19/h3-7,14-15,17H,1-2,8-13H2,(H3,22,23)/f/h22H,23H2
InChI_3D	1S/C21H27N5O3S2/c22-20(23)16-5-3-6-18(15-16)26-11-2-1-10-25(21(26)27)17-8-12-24(13-9-17)31(28,29)19-7-4-14-30-19/h3-7,14-15,17H,1-2,8-13H2,(H3,22,23)
AuxInfo	1/1/N:14,13,1,2,3,4,5,15,16,18,17,19,20,7,6,8,21,9,10,12,11,22,26,25,24,23,27,28,29,30,31/E:(8,9)(12,13)(22,23)(28,29)/F:m/E:(8,9)(12,13)(28,29)/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;;s8;;s13;;;s13;s14;s15;s16;s15s16;w12;s9s11s17;s11s18s21;s19s20;s12;d11;;;s7s10;s10s25d28d29;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;s26;/rC:3.8878,-.6043,0;3.6397,8.5439,0;4.5627,.1336,0;2.9068,-.3847,0;2.794,8.0074,0;3.2858,1.3084,0;4.4083,7.9043,0;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;4.0431,6.973,0;2.4018,6.2672,0;4.0379,-1.0812,0;3.6719,9.0428,0;5.0507,.0244,0;2.5694,-.7537,0;2.3293,8.1922,0;3.1378,1.786,0;4.8926,8.0287,0;.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	CHEMBL104995_m2_s0_p0;CHEMBL1179928_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104995_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104995_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104995_m2_s0_p0.sdf