CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08746_p0 (8371)

Formula C₂₃H₂₉ClN₄O₂S

MW 461.02

InChIKey ZOSSOFIFNGGDKG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 4.5913

PSA 65.13

MR 137.622

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.05659

PM7_Total_Energy_ev -4994.19532

PM7_Electronic_Energy_ev -42486.67254

PM7_Dipole_Debye 1.33021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 472.09

PM7_COSMO_Volue_cubic_ang 542.33

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -4.879

PM7_Electronigativity_ev 4.879

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 3.206444100215517

OPENEYE_Name 1-[(~{E})-2-(4-chlorophenyl)vinyl]sulfonyl-4-[[1-(4-pyridyl)-4-piperidyl]methyl]piperazine

SMILES c1cc(ccc1C=CS(=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4)Cl

Canonical_SMILES Clc1ccc(cc1)/C=C/S(=O)(=O)N1CCN(CC1)CC1CCN(CC1)c1ccncc1

InChI 1/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2

InChI_3D 1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+

AuxInfo 1/0/N:1,2,3,4,5,6,14,15,12,7,8,16,17,18,19,20,21,13,23,9,22,11,10,31,24,26,25,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(29,30)/CRV:31.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s9;w12;;;s14;s15;;;s18;s19;s14s15;s22;s7d8;s10s16s17;s18s19s23;s20s21;;;s13s27d28d29;s11;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;/rC:6.9519,-8.6116,0;5.6217,-9.7256,0;7.5973,-9.3823,0;6.2671,-10.4962,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.9674,-8.7872,0;;7.2582,-10.3285,0;5.3253,-8.0205,0;4.3404,-8.1932,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;2.7501,-4.9433,0;1.4201,-6.0571,0;3.3954,-5.7139,0;2.0654,-6.8277,0;0,-3.0104,0;1.1236,-4.3521,0;0,2.0104,0;0,-1,0;1.7656,-5.1187,0;3.0563,-6.6599,0;2.9316,-8.0686,0;4.465,-6.7845,0;3.6983,-7.4265,0;7.9002,-11.0952,0;7.1227,-8.1417,0;5.1291,-9.8112,0;8.0895,-9.2945,0;6.0943,-10.9654,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4968,-7.5508,0;4.1689,-8.6629,0;-1.0376,-2.9831,0;-1.36,-2.4266,0;1.36,-2.4266,0;1.0376,-2.9831,0;-1.3597,-1.5955,0;-1.0404,-1.0385,0;1.0404,-1.0385,0;1.3597,-1.5955,0;2.5787,-4.4736,0;3.1831,-4.6933,0;1.098,-6.4395,0;.9878,-5.8059,0;3.7165,-5.3306,0;3.8292,-5.9626,0;2.2342,-7.2984,0;1.6317,-7.0765,0;-.321,-3.3937,0;1.5069,-4.031,0;.7402,-4.6731,0;

Duplicates DB08746_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08746_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08746_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08746_p0.sdf

Formula	C₂₃H₂₉ClN₄O₂S
MW	461.02
InChIKey	ZOSSOFIFNGGDKG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	4.5913
PSA	65.13
MR	137.622
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.05659
PM7_Total_Energy_ev	-4994.19532
PM7_Electronic_Energy_ev	-42486.67254
PM7_Dipole_Debye	1.33021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	472.09
PM7_COSMO_Volue_cubic_ang	542.33
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-4.879
PM7_Electronigativity_ev	4.879
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	3.206444100215517
OPENEYE_Name	1-[(~{E})-2-(4-chlorophenyl)vinyl]sulfonyl-4-[[1-(4-pyridyl)-4-piperidyl]methyl]piperazine
SMILES	c1cc(ccc1C=CS(=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4)Cl
Canonical_SMILES	Clc1ccc(cc1)/C=C/S(=O)(=O)N1CCN(CC1)CC1CCN(CC1)c1ccncc1
InChI	1/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2
InChI_3D	1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+
AuxInfo	1/0/N:1,2,3,4,5,6,14,15,12,7,8,16,17,18,19,20,21,13,23,9,22,11,10,31,24,26,25,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(29,30)/CRV:31.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s9;w12;;;s14;s15;;;s18;s19;s14s15;s22;s7d8;s10s16s17;s18s19s23;s20s21;;;s13s27d28d29;s11;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;/rC:6.9519,-8.6116,0;5.6217,-9.7256,0;7.5973,-9.3823,0;6.2671,-10.4962,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.9674,-8.7872,0;;7.2582,-10.3285,0;5.3253,-8.0205,0;4.3404,-8.1932,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;2.7501,-4.9433,0;1.4201,-6.0571,0;3.3954,-5.7139,0;2.0654,-6.8277,0;0,-3.0104,0;1.1236,-4.3521,0;0,2.0104,0;0,-1,0;1.7656,-5.1187,0;3.0563,-6.6599,0;2.9316,-8.0686,0;4.465,-6.7845,0;3.6983,-7.4265,0;7.9002,-11.0952,0;7.1227,-8.1417,0;5.1291,-9.8112,0;8.0895,-9.2945,0;6.0943,-10.9654,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4968,-7.5508,0;4.1689,-8.6629,0;-1.0376,-2.9831,0;-1.36,-2.4266,0;1.36,-2.4266,0;1.0376,-2.9831,0;-1.3597,-1.5955,0;-1.0404,-1.0385,0;1.0404,-1.0385,0;1.3597,-1.5955,0;2.5787,-4.4736,0;3.1831,-4.6933,0;1.098,-6.4395,0;.9878,-5.8059,0;3.7165,-5.3306,0;3.8292,-5.9626,0;2.2342,-7.2984,0;1.6317,-7.0765,0;-.321,-3.3937,0;1.5069,-4.031,0;.7402,-4.6731,0;
Duplicates	DB08746_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08746_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08746_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08746_p0.sdf