CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08745_p7 (8370)

Formula C₂₃H₂₈ClN₄O₃S

MW 476.01

InChIKey QLHUDNKWOSQSMK-QIRMBFQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.537

PSA 83.45

MR 138.717

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.61166

PM7_Total_Energy_ev -5270.14934

PM7_Electronic_Energy_ev -46051.36841

PM7_Dipole_Debye 34.81561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.36

PM7_LUMO_Energy_ev -4.868

PM7_COSMO_Area_square_ang 469.08

PM7_COSMO_Volue_cubic_ang 549.26

PM7_Electron_Affinity_ev 4.868

PM7_Ionization_Energy_ev 11.36

PM7_Energy_Gap_ev 6.492

PM7_Global_Hardness_ev 3.246

PM7_Global_Softness_ev 0.3080714725816389

PM7_Chemical_Potential_ev -8.114

PM7_Electronigativity_ev 8.114

PM7_Back_Donation_Energy_ev -0.8115

PM7_Electrophilicity_ev 10.141250154035736

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

SMILES c1cc(ccc1C=CS(=O)(=O)N2CC(=O)N(CC2)CC3CCN(CC3)c4cc[nH+]cc4)Cl

Canonical_SMILES Clc1ccc(cc1)/C=C/S(=O)(=O)N1CCN(C(=O)C1)CC1CCN(CC1)c1cc[nH+]cc1

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/p+1/fC23H28ClN4O3S/h25H/q+1

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/p+1/b16-9+

AuxInfo 1/1/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)/F:m/E:m/CRV:32.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;0,2.5104,0;

Duplicates DB08745_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08745_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08745_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08745_p7.sdf

Formula	C₂₃H₂₈ClN₄O₃S
MW	476.01
InChIKey	QLHUDNKWOSQSMK-QIRMBFQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.537
PSA	83.45
MR	138.717
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.61166
PM7_Total_Energy_ev	-5270.14934
PM7_Electronic_Energy_ev	-46051.36841
PM7_Dipole_Debye	34.81561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.36
PM7_LUMO_Energy_ev	-4.868
PM7_COSMO_Area_square_ang	469.08
PM7_COSMO_Volue_cubic_ang	549.26
PM7_Electron_Affinity_ev	4.868
PM7_Ionization_Energy_ev	11.36
PM7_Energy_Gap_ev	6.492
PM7_Global_Hardness_ev	3.246
PM7_Global_Softness_ev	0.3080714725816389
PM7_Chemical_Potential_ev	-8.114
PM7_Electronigativity_ev	8.114
PM7_Back_Donation_Energy_ev	-0.8115
PM7_Electrophilicity_ev	10.141250154035736
OPENEYE_Name	(4~{R})-4-[(~{E})-2-(4-chlorophenyl)vinyl]sulfonyl-1-[(1-pyridin-1-ium-4-yl-4-piperidyl)methyl]piperazin-2-one
SMILES	c1cc(ccc1C=CS(=O)(=O)N2CC(=O)N(CC2)CC3CCN(CC3)c4cc[nH+]cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)/C=C/S(=O)(=O)N1CCN(C(=O)C1)CC1CCN(CC1)c1cc[nH+]cc1
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/p+1/fC23H28ClN4O3S/h25H/q+1
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/p+1/b16-9+
AuxInfo	1/1/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)/F:m/E:m/CRV:32.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;0,2.5104,0;
Duplicates	DB08745_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08745_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08745_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08745_p7.sdf