CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08745_p0 (8369)

Formula C₂₃H₂₇ClN₄O₃S

MW 475

InChIKey QLHUDNKWOSQSMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 4.1179

PSA 82.2

MR 137.822

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.00251

PM7_Total_Energy_ev -5262.92027

PM7_Electronic_Energy_ev -45814.20843

PM7_Dipole_Debye 4.95788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 469.06

PM7_COSMO_Volue_cubic_ang 548.98

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 7.176

PM7_Global_Hardness_ev 3.588

PM7_Global_Softness_ev 0.2787068004459309

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -0.897

PM7_Electrophilicity_ev 3.5257664437012264

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

SMILES c1cc(ccc1C=CS(=O)(=O)N2CC(=O)N(CC2)CC3CCN(CC3)c4ccncc4)Cl

Canonical_SMILES Clc1ccc(cc1)/C=C/S(=O)(=O)N1CCN(C(=O)C1)CC1CCN(CC1)c1ccncc1

InChI 1/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2

InChI_3D 1S/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2/b16-9+

AuxInfo 1/0/N:1,2,3,4,5,6,16,17,13,7,8,18,19,20,21,14,23,15,9,22,11,10,12,32,24,25,26,27,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(30,31)/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;;s9;w13;s12;;;s16;s17;;s20;s16s17;s22;s7d8;s10s18s19;s12s20s23;s15s21;d12;;;s14s27d29d30;s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;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;2.7501,-4.9433,0;5.3253,-8.0205,0;4.3404,-8.1932,0;3.3954,-5.7139,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;1.4201,-6.0571,0;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;3.0917,-4.0035,0;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;3.7165,-5.3306,0;3.8292,-5.9626,0;-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;1.098,-6.4395,0;.9878,-5.8059,0;2.2342,-7.2984,0;1.6317,-7.0765,0;-.321,-3.3937,0;1.5069,-4.031,0;.7402,-4.6731,0;

Duplicates DB08745_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08745_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08745_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08745_p0.sdf

Formula	C₂₃H₂₇ClN₄O₃S
MW	475
InChIKey	QLHUDNKWOSQSMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	4.1179
PSA	82.2
MR	137.822
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.00251
PM7_Total_Energy_ev	-5262.92027
PM7_Electronic_Energy_ev	-45814.20843
PM7_Dipole_Debye	4.95788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	469.06
PM7_COSMO_Volue_cubic_ang	548.98
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	7.176
PM7_Global_Hardness_ev	3.588
PM7_Global_Softness_ev	0.2787068004459309
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-0.897
PM7_Electrophilicity_ev	3.5257664437012264
OPENEYE_Name	(4~{R})-4-[(~{E})-2-(4-chlorophenyl)vinyl]sulfonyl-1-[[1-(4-pyridyl)-4-piperidyl]methyl]piperazin-2-one
SMILES	c1cc(ccc1C=CS(=O)(=O)N2CC(=O)N(CC2)CC3CCN(CC3)c4ccncc4)Cl
Canonical_SMILES	Clc1ccc(cc1)/C=C/S(=O)(=O)N1CCN(C(=O)C1)CC1CCN(CC1)c1ccncc1
InChI	1/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2
InChI_3D	1S/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2/b16-9+
AuxInfo	1/0/N:1,2,3,4,5,6,16,17,13,7,8,18,19,20,21,14,23,15,9,22,11,10,12,32,24,25,26,27,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(30,31)/CRV:32.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;;s9;w13;s12;;;s16;s17;;s20;s16s17;s22;s7d8;s10s18s19;s12s20s23;s15s21;d12;;;s14s27d29d30;s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;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;2.7501,-4.9433,0;5.3253,-8.0205,0;4.3404,-8.1932,0;3.3954,-5.7139,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;1.4201,-6.0571,0;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;3.0917,-4.0035,0;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;3.7165,-5.3306,0;3.8292,-5.9626,0;-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;1.098,-6.4395,0;.9878,-5.8059,0;2.2342,-7.2984,0;1.6317,-7.0765,0;-.321,-3.3937,0;1.5069,-4.031,0;.7402,-4.6731,0;
Duplicates	DB08745_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08745_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08745_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08745_p0.sdf