CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106512_p0 (6875)

Formula C₃₂H₅₁N₅O₆S

MW 633.84

InChIKey VTKBGPAEUYGDDJ-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 97

Rotat_Bonds 23

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.47

logP 6.2286

PSA 160.64

MR 180.79

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.72284

PM7_Total_Energy_ev -7499.23037

PM7_Electronic_Energy_ev -75923.98791

PM7_Dipole_Debye 6.82407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.188

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 653.67

PM7_COSMO_Volue_cubic_ang 803.39

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 8.188

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -4.27

PM7_Electronigativity_ev 4.27

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 2.3268121490556406

OPENEYE_Name 4-[4-[2-[[(2~{S})-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]ethyl]anilino]-~{N}-octyl-piperidine-1-carboxamide

SMILES c1cc(ccc1CCNCC(COc2ccc(c(c2)NS(=O)(=O)C)O)O)NC3CCN(CC3)C(=O)NCCCCCCCC

Canonical_SMILES CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[C@@H](COc1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C32H51N5O6S/c1-3-4-5-6-7-8-18-34-32(40)37-20-16-27(17-21-37)35-26-11-9-25(10-12-26)15-19-33-23-28(38)24-43-29-13-14-31(39)30(22-29)36-44(2,41)42/h9-14,22,27-28,33,35-36,38-39H,3-8,15-21,23-24H2,1-2H3,(H,34,40)/f/h34H

InChI_3D 1S/C32H51N5O6S/c1-3-4-5-6-7-8-18-34-32(40)37-20-16-27(17-21-37)35-26-11-9-25(10-12-26)15-19-33-23-28(38)24-43-29-13-14-31(39)30(22-29)36-44(2,41)42/h9-14,22,27-28,33,35-36,38-39H,3-8,15-21,23-24H2,1-2H3,(H,34,40)/t28-/m0/s1

AuxInfo 1/1/N:19,20,22,23,24,25,26,27,1,2,3,4,5,6,21,14,15,29,28,16,17,7,30,31,8,9,18,32,11,10,12,13,37,36,34,35,33,42,41,38,39,40,43,44/E:(9,10)(11,12)(16,17)(20,21)(41,42)/F:m/E:m/CRV:44.6/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s7;s5d7;s6d10;;;;s14;s15;s14s15;;;s8;s19;s22;s23;s24;s25;s26;s21;s27;;;s30s31;s13s16s17;s9s18;s10;s13s29;s28s30;d13;;;s12;s32;s11s31;s20s35d39d40;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s35;s36;s37;s41;s42;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;3.2554,-10.6501,0;4.2455,-10.4765,0;2.9558,-8.9412,0;.0912,-4.1695,0;.7807,-2.281,0;3.9459,-8.7676,0;2.6156,-9.8816,0;4.5958,-9.5344,0;0,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.7942,.2604,0;3.2526,-5.5924,0;-.2517,-5.1089,0;-6.9282,.7604,0;-6.0622,1.2604,0;-5.1962,1.7604,0;-4.3301,2.2604,0;-3.4641,2.7604,0;-2.5981,3.2604,0;-.5946,-6.0482,0;-1.7321,3.7604,0;-.2955,-7.7543,0;.9886,-9.2876,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;4.5412,-7.122,0;-.866,4.2604,0;-.9376,-6.9876,0;.866,4.2604,0;4.6616,-5.7129,0;3.1321,-7.0015,0;5.5808,-9.3617,0;-.4201,-9.163,0;1.6306,-10.0543,0;3.8969,-6.3572,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;3.0833,-11.1196,0;4.5654,-10.8608,0;2.6342,-8.5583,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-8.0442,.6934,0;-7.5442,-.1726,0;-8.2272,.0104,0;2.8702,-5.9146,0;3.635,-5.2703,0;2.9304,-5.21,0;.218,-5.2803,0;-.7214,-4.9374,0;-6.6782,.3274,0;-7.1782,1.1934,0;-5.8122,.8274,0;-6.3122,1.6934,0;-4.9462,1.3274,0;-5.4462,2.1934,0;-4.0801,1.8274,0;-4.5801,2.6934,0;-3.2141,2.3274,0;-3.7141,3.1934,0;-2.3481,2.8274,0;-2.8481,3.6934,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-1.4821,3.3274,0;-1.9821,4.1934,0;.0878,-7.4332,0;-.6788,-8.0753,0;.6052,-9.6086,0;1.3719,-8.9666,0;.7299,-8.1999,0;1.6161,-1.2553,0;5.0334,-7.0342,0;-.866,4.7604,0;-1.43,-7.0739,0;5.9018,-9.745,0;-.8898,-8.9915,0;

Duplicates CHEMBL106512_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106512_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106512_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106512_p0.sdf

Formula	C₃₂H₅₁N₅O₆S
MW	633.84
InChIKey	VTKBGPAEUYGDDJ-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	97
Rotat_Bonds	23
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.47
logP	6.2286
PSA	160.64
MR	180.79
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.72284
PM7_Total_Energy_ev	-7499.23037
PM7_Electronic_Energy_ev	-75923.98791
PM7_Dipole_Debye	6.82407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.188
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	653.67
PM7_COSMO_Volue_cubic_ang	803.39
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	8.188
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-4.27
PM7_Electronigativity_ev	4.27
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	2.3268121490556406
OPENEYE_Name	4-[4-[2-[[(2~{S})-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]ethyl]anilino]-~{N}-octyl-piperidine-1-carboxamide
SMILES	c1cc(ccc1CCNCC(COc2ccc(c(c2)NS(=O)(=O)C)O)O)NC3CCN(CC3)C(=O)NCCCCCCCC
Canonical_SMILES	CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CCNC[C@@H](COc1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C32H51N5O6S/c1-3-4-5-6-7-8-18-34-32(40)37-20-16-27(17-21-37)35-26-11-9-25(10-12-26)15-19-33-23-28(38)24-43-29-13-14-31(39)30(22-29)36-44(2,41)42/h9-14,22,27-28,33,35-36,38-39H,3-8,15-21,23-24H2,1-2H3,(H,34,40)/f/h34H
InChI_3D	1S/C32H51N5O6S/c1-3-4-5-6-7-8-18-34-32(40)37-20-16-27(17-21-37)35-26-11-9-25(10-12-26)15-19-33-23-28(38)24-43-29-13-14-31(39)30(22-29)36-44(2,41)42/h9-14,22,27-28,33,35-36,38-39H,3-8,15-21,23-24H2,1-2H3,(H,34,40)/t28-/m0/s1
AuxInfo	1/1/N:19,20,22,23,24,25,26,27,1,2,3,4,5,6,21,14,15,29,28,16,17,7,30,31,8,9,18,32,11,10,12,13,37,36,34,35,33,42,41,38,39,40,43,44/E:(9,10)(11,12)(16,17)(20,21)(41,42)/F:m/E:m/CRV:44.6/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s7;s5d7;s6d10;;;;s14;s15;s14s15;;;s8;s19;s22;s23;s24;s25;s26;s21;s27;;;s30s31;s13s16s17;s9s18;s10;s13s29;s28s30;d13;;;s12;s32;s11s31;s20s35d39d40;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s35;s36;s37;s41;s42;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;3.2554,-10.6501,0;4.2455,-10.4765,0;2.9558,-8.9412,0;.0912,-4.1695,0;.7807,-2.281,0;3.9459,-8.7676,0;2.6156,-9.8816,0;4.5958,-9.5344,0;0,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.7942,.2604,0;3.2526,-5.5924,0;-.2517,-5.1089,0;-6.9282,.7604,0;-6.0622,1.2604,0;-5.1962,1.7604,0;-4.3301,2.2604,0;-3.4641,2.7604,0;-2.5981,3.2604,0;-.5946,-6.0482,0;-1.7321,3.7604,0;-.2955,-7.7543,0;.9886,-9.2876,0;.3465,-8.5209,0;0,2.0104,0;1.1236,-1.3417,0;4.5412,-7.122,0;-.866,4.2604,0;-.9376,-6.9876,0;.866,4.2604,0;4.6616,-5.7129,0;3.1321,-7.0015,0;5.5808,-9.3617,0;-.4201,-9.163,0;1.6306,-10.0543,0;3.8969,-6.3572,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;3.0833,-11.1196,0;4.5654,-10.8608,0;2.6342,-8.5583,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-8.0442,.6934,0;-7.5442,-.1726,0;-8.2272,.0104,0;2.8702,-5.9146,0;3.635,-5.2703,0;2.9304,-5.21,0;.218,-5.2803,0;-.7214,-4.9374,0;-6.6782,.3274,0;-7.1782,1.1934,0;-5.8122,.8274,0;-6.3122,1.6934,0;-4.9462,1.3274,0;-5.4462,2.1934,0;-4.0801,1.8274,0;-4.5801,2.6934,0;-3.2141,2.3274,0;-3.7141,3.1934,0;-2.3481,2.8274,0;-2.8481,3.6934,0;-.125,-6.2197,0;-1.0643,-5.8768,0;-1.4821,3.3274,0;-1.9821,4.1934,0;.0878,-7.4332,0;-.6788,-8.0753,0;.6052,-9.6086,0;1.3719,-8.9666,0;.7299,-8.1999,0;1.6161,-1.2553,0;5.0334,-7.0342,0;-.866,4.7604,0;-1.43,-7.0739,0;5.9018,-9.745,0;-.8898,-8.9915,0;
Duplicates	CHEMBL106512_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106512_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106512_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106512_p0.sdf