CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08746_p7 (8372)

Formula C₂₃H₃₁ClN₄O₂S

MW 463.04

InChIKey ZOSSOFIFNGGDKG-HTYDRYMWNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.2246

PSA 67.58

MR 139.479

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 327.19992

PM7_Total_Energy_ev -5006.63877

PM7_Electronic_Energy_ev -43531.15983

PM7_Dipole_Debye 43.28428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.017

PM7_LUMO_Energy_ev -7.02

PM7_COSMO_Area_square_ang 472.8

PM7_COSMO_Volue_cubic_ang 551.14

PM7_Electron_Affinity_ev 7.02

PM7_Ionization_Energy_ev 13.017

PM7_Energy_Gap_ev 5.997

PM7_Global_Hardness_ev 2.9985

PM7_Global_Softness_ev 0.33350008337502085

PM7_Chemical_Potential_ev -10.0185

PM7_Electronigativity_ev 10.0185

PM7_Back_Donation_Energy_ev -0.749625

PM7_Electrophilicity_ev 16.73675875437719

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

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

Canonical_SMILES Clc1ccc(cc1)/C=C/S(=O)(=O)N1CC[N@H+](CC1)CC1CCN(CC1)c1cc[nH+]cc1

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/p+2/fC23H31ClN4O2S/h25-26H/q+2

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/p+2/b18-9+

AuxInfo 1/1/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)/F:m/E:m/CRV:31.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCN+NN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s26;/rC:3.9633,-11.7064,0;2.2283,-11.7014,0;3.9604,-12.7116,0;2.2254,-12.7066,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.0972,-11.2064,0;;3.0914,-13.2168,0;3.1001,-10.2064,0;2.2356,-9.7039,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;1.3783,-6.1987,0;3.1131,-6.2037,0;1.3754,-7.2038,0;3.1102,-7.2088,0;0,-3.0104,0;1.1236,-4.3521,0;0,2.0104,0;0,-1,0;2.2472,-5.6937,0;2.2413,-7.7039,0;1.2385,-8.701,0;3.2384,-8.7068,0;2.2385,-8.7039,0;3.0885,-14.2168,0;4.3967,-11.457,0;1.7964,-11.4495,0;4.3934,-12.9616,0;1.7909,-12.9541,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5339,-9.9577,0;1.8018,-9.9527,0;-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;.8858,-6.2851,0;1.2068,-5.729,0;3.2873,-5.7351,0;3.6051,-6.2929,0;1.2039,-7.6735,0;.8832,-7.116,0;3.6029,-7.1239,0;3.279,-7.6795,0;-.321,-3.3937,0;1.5069,-4.031,0;.7402,-4.6731,0;0,2.5104,0;2.5704,-5.3123,0;

Duplicates DB08746_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08746_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08746_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08746_p7.sdf

Formula	C₂₃H₃₁ClN₄O₂S
MW	463.04
InChIKey	ZOSSOFIFNGGDKG-HTYDRYMWNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.2246
PSA	67.58
MR	139.479
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	327.19992
PM7_Total_Energy_ev	-5006.63877
PM7_Electronic_Energy_ev	-43531.15983
PM7_Dipole_Debye	43.28428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.017
PM7_LUMO_Energy_ev	-7.02
PM7_COSMO_Area_square_ang	472.8
PM7_COSMO_Volue_cubic_ang	551.14
PM7_Electron_Affinity_ev	7.02
PM7_Ionization_Energy_ev	13.017
PM7_Energy_Gap_ev	5.997
PM7_Global_Hardness_ev	2.9985
PM7_Global_Softness_ev	0.33350008337502085
PM7_Chemical_Potential_ev	-10.0185
PM7_Electronigativity_ev	10.0185
PM7_Back_Donation_Energy_ev	-0.749625
PM7_Electrophilicity_ev	16.73675875437719
OPENEYE_Name	1-[(~{E})-2-(4-chlorophenyl)vinyl]sulfonyl-4-[(1-pyridin-1-ium-4-yl-4-piperidyl)methyl]piperazin-4-ium
SMILES	c1cc(ccc1C=CS(=O)(=O)N2CC[NH+](CC2)CC3CCN(CC3)c4cc[nH+]cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)/C=C/S(=O)(=O)N1CC[N@H+](CC1)CC1CCN(CC1)c1cc[nH+]cc1
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/p+2/fC23H31ClN4O2S/h25-26H/q+2
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/p+2/b18-9+
AuxInfo	1/1/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)/F:m/E:m/CRV:31.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCN+NN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s26;/rC:3.9633,-11.7064,0;2.2283,-11.7014,0;3.9604,-12.7116,0;2.2254,-12.7066,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.0972,-11.2064,0;;3.0914,-13.2168,0;3.1001,-10.2064,0;2.2356,-9.7039,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;1.3783,-6.1987,0;3.1131,-6.2037,0;1.3754,-7.2038,0;3.1102,-7.2088,0;0,-3.0104,0;1.1236,-4.3521,0;0,2.0104,0;0,-1,0;2.2472,-5.6937,0;2.2413,-7.7039,0;1.2385,-8.701,0;3.2384,-8.7068,0;2.2385,-8.7039,0;3.0885,-14.2168,0;4.3967,-11.457,0;1.7964,-11.4495,0;4.3934,-12.9616,0;1.7909,-12.9541,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5339,-9.9577,0;1.8018,-9.9527,0;-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;.8858,-6.2851,0;1.2068,-5.729,0;3.2873,-5.7351,0;3.6051,-6.2929,0;1.2039,-7.6735,0;.8832,-7.116,0;3.6029,-7.1239,0;3.279,-7.6795,0;-.321,-3.3937,0;1.5069,-4.031,0;.7402,-4.6731,0;0,2.5104,0;2.5704,-5.3123,0;
Duplicates	DB08746_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08746_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08746_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08746_p7.sdf