CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106512_p7 (6876)

Formula C₃₂H₅₂N₅O₆S

MW 634.85

InChIKey VTKBGPAEUYGDDJ-RZRLKHOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 96

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 98

Rotat_Bonds 23

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.47

logP 4.8115

PSA 165.22

MR 182.047

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.16835

PM7_Total_Energy_ev -7507.23384

PM7_Electronic_Energy_ev -79120.84614

PM7_Dipole_Debye 26.00387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.269

PM7_LUMO_Energy_ev -3.43

PM7_COSMO_Area_square_ang 627.72

PM7_COSMO_Volue_cubic_ang 800.37

PM7_Electron_Affinity_ev 3.43

PM7_Ionization_Energy_ev 10.269

PM7_Energy_Gap_ev 6.839

PM7_Global_Hardness_ev 3.4195

PM7_Global_Softness_ev 0.29244041526538966

PM7_Chemical_Potential_ev -6.8495

PM7_Electronigativity_ev 6.8495

PM7_Back_Donation_Energy_ev -0.854875

PM7_Electrophilicity_ev 6.860016120777892

OPENEYE_Name [(2~{S})-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]-[2-[4-[[1-(octylcarbamoyl)-4-piperidyl]amino]phenyl]ethyl]ammonium

SMILES c1cc(ccc1CC[NH2+]CC(COc2ccc(c(c2)NS(=O)(=O)C)O)O)NC3CCN(CC3)C(=O)NCCCCCCCC

Canonical_SMILES CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CC[NH2+]C[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)/p+1/fC32H52N5O6S/h33-34H/q+1

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)/p+1/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:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-3.6345,-11.8581,0;-4.6246,-12.0317,0;-3.9341,-10.1492,0;.0912,-4.1695,0;.7807,-2.281,0;-4.9242,-10.3228,0;-3.2943,-10.9177,0;-5.2744,-11.2649,0;0,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.7942,.2604,0;-8.0148,-9.3174,0;-.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;-1.2805,-7.927,0;-1.9663,-9.8057,0;-1.6234,-8.8663,0;0,2.0104,0;1.1236,-1.3417,0;-6.0438,-8.9778,0;-.866,4.2604,0;-.9376,-6.9876,0;.866,4.2604,0;-7.1991,-8.1621,0;-6.8595,-10.1331,0;-6.2594,-11.4376,0;-.6841,-9.2093,0;-2.3093,-10.745,0;-7.0293,-9.1476,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-3.3129,-12.241,0;-4.7946,-12.5019,0;-3.7619,-9.6798,0;-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;-7.9299,-9.8101,0;-8.0997,-8.8246,0;-8.5075,-9.4023,0;.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;-1.7502,-7.7555,0;-.8108,-8.0984,0;-1.4967,-9.9771,0;-2.436,-9.6342,0;-2.0931,-8.6949,0;1.6161,-1.2553,0;-5.871,-8.5086,0;-.866,4.7604,0;-.4679,-7.1591,0;-6.4309,-11.9073,0;-.3007,-8.8882,0;-1.4072,-6.8161,0;

Duplicates CHEMBL106512_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106512_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106512_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106512_p7.sdf

Formula	C₃₂H₅₂N₅O₆S
MW	634.85
InChIKey	VTKBGPAEUYGDDJ-RZRLKHOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	96
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	98
Rotat_Bonds	23
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.47
logP	4.8115
PSA	165.22
MR	182.047
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.16835
PM7_Total_Energy_ev	-7507.23384
PM7_Electronic_Energy_ev	-79120.84614
PM7_Dipole_Debye	26.00387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.269
PM7_LUMO_Energy_ev	-3.43
PM7_COSMO_Area_square_ang	627.72
PM7_COSMO_Volue_cubic_ang	800.37
PM7_Electron_Affinity_ev	3.43
PM7_Ionization_Energy_ev	10.269
PM7_Energy_Gap_ev	6.839
PM7_Global_Hardness_ev	3.4195
PM7_Global_Softness_ev	0.29244041526538966
PM7_Chemical_Potential_ev	-6.8495
PM7_Electronigativity_ev	6.8495
PM7_Back_Donation_Energy_ev	-0.854875
PM7_Electrophilicity_ev	6.860016120777892
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]-[2-[4-[[1-(octylcarbamoyl)-4-piperidyl]amino]phenyl]ethyl]ammonium
SMILES	c1cc(ccc1CC[NH2+]CC(COc2ccc(c(c2)NS(=O)(=O)C)O)O)NC3CCN(CC3)C(=O)NCCCCCCCC
Canonical_SMILES	CCCCCCCCNC(=O)N1CCC(CC1)Nc1ccc(cc1)CC[NH2+]C[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)/p+1/fC32H52N5O6S/h33-34H/q+1
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)/p+1/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:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;-3.6345,-11.8581,0;-4.6246,-12.0317,0;-3.9341,-10.1492,0;.0912,-4.1695,0;.7807,-2.281,0;-4.9242,-10.3228,0;-3.2943,-10.9177,0;-5.2744,-11.2649,0;0,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.7942,.2604,0;-8.0148,-9.3174,0;-.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;-1.2805,-7.927,0;-1.9663,-9.8057,0;-1.6234,-8.8663,0;0,2.0104,0;1.1236,-1.3417,0;-6.0438,-8.9778,0;-.866,4.2604,0;-.9376,-6.9876,0;.866,4.2604,0;-7.1991,-8.1621,0;-6.8595,-10.1331,0;-6.2594,-11.4376,0;-.6841,-9.2093,0;-2.3093,-10.745,0;-7.0293,-9.1476,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-3.3129,-12.241,0;-4.7946,-12.5019,0;-3.7619,-9.6798,0;-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;-7.9299,-9.8101,0;-8.0997,-8.8246,0;-8.5075,-9.4023,0;.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;-1.7502,-7.7555,0;-.8108,-8.0984,0;-1.4967,-9.9771,0;-2.436,-9.6342,0;-2.0931,-8.6949,0;1.6161,-1.2553,0;-5.871,-8.5086,0;-.866,4.7604,0;-.4679,-7.1591,0;-6.4309,-11.9073,0;-.3007,-8.8882,0;-1.4072,-6.8161,0;
Duplicates	CHEMBL106512_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106512_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106512_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106512_p7.sdf