CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101520_p7 (1611)

Formula C₃₁H₄₉N₄O₆S

MW 605.81

InChIKey YIMXSYRPWFJSFY-LFAAYFMNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 93

Rotat_Bonds 21

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.37

logP 5.0692

PSA 153.19

MR 172.065

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.16353

PM7_Total_Energy_ev -7157.14246

PM7_Electronic_Energy_ev -73224.40772

PM7_Dipole_Debye 19.76285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.961

PM7_LUMO_Energy_ev -3.633

PM7_COSMO_Area_square_ang 633.29

PM7_COSMO_Volue_cubic_ang 763.56

PM7_Electron_Affinity_ev 3.633

PM7_Ionization_Energy_ev 10.961

PM7_Energy_Gap_ev 7.328

PM7_Global_Hardness_ev 3.664

PM7_Global_Softness_ev 0.27292576419213976

PM7_Chemical_Potential_ev -7.297

PM7_Electronigativity_ev 7.297

PM7_Back_Donation_Energy_ev -0.916

PM7_Electrophilicity_ev 7.266131140829694

OPENEYE_Name [(2~{S})-2-hydroxy-3-(4-hydroxy-3-methyl-phenoxy)propyl]-[[1-[4-(octylcarbamoylamino)phenyl]sulfonyl-4-piperidyl]methyl]ammonium

SMILES c1cc(ccc1NC(=O)NCCCCCCCC)S(=O)(=O)N2CCC(CC2)C[NH2+]CC(COc3ccc(c(c3)C)O)O

Canonical_SMILES CCCCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C[NH2+]C[C@@H](COc1ccc(c(c1)C)O)O

InChI 1/C31H48N4O6S/c1-3-4-5-6-7-8-17-33-31(38)34-26-9-12-29(13-10-26)42(39,40)35-18-15-25(16-19-35)21-32-22-27(36)23-41-28-11-14-30(37)24(2)20-28/h9-14,20,25,27,32,36-37H,3-8,15-19,21-23H2,1-2H3,(H2,33,34,38)/p+1/fC31H49N4O6S/h32-34H/q+1

InChI_3D 1S/C31H48N4O6S/c1-3-4-5-6-7-8-17-33-31(38)34-26-9-12-29(13-10-26)42(39,40)35-18-15-25(16-19-35)21-32-22-27(36)23-41-28-11-14-30(37)24(2)20-28/h9-14,20,25,27,32,36-37H,3-8,15-19,21-23H2,1-2H3,(H2,33,34,38)/p+1/t27-/m0/s1

AuxInfo 1/1/N:20,19,22,23,24,25,26,27,1,2,3,5,6,4,14,15,28,16,17,7,21,29,30,8,18,9,31,10,12,11,13,35,34,33,32,40,39,36,37,38,41,42/E:(9,10)(12,13)(15,16)(18,19)(39,40)/F:m/E:m/CRV:42.6/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;;;;s14;s15;s14s15;s8;;s18;s20;s22;s23;s24;s25;s26;s27;;;s29s30;s16s17;s9s13;s13s28;s21s29;d13;;;s11;s31;s10s30;s12s32d37d38;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;s33;s34;s35;s39;s40;s35;/rC:.8675,5.5233,0;-.8675,5.5233,0;3.0054,-6.2842,0;2.6607,-7.2284,0;.8675,4.5181,0;-.8675,4.5181,0;4.6352,-6.8792,0;4.2905,-7.8234,0;0,6.0208,0;3.9909,-6.1144,0;3.3015,-8.0028,0;0,4.0104,0;-.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9348,-8.5882,0;-7.7942,12.5208,0;1.1236,-1.3417,0;-6.9282,12.0208,0;-6.0622,11.5208,0;-5.1962,11.0208,0;-4.3301,10.5208,0;-3.4641,10.0208,0;-2.5981,9.5208,0;-1.7321,9.0208,0;2.4077,-2.875,0;3.6918,-4.4083,0;3.0497,-3.6417,0;0,2.0104,0;0,7.0208,0;-.866,8.5208,0;1.7656,-2.1083,0;-1.7321,7.0208,0;1,3.0104,0;-1,3.0104,0;2.9585,-8.9422,0;3.8164,-2.9996,0;4.3338,-5.175,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;2.6849,-5.9004,0;2.1679,-7.3133,0;1.3012,4.2694,0;-1.3012,4.2694,0;5.1275,-6.7921,0;-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;4.5524,-8.9103,0;5.3171,-8.266,0;5.2569,-8.9706,0;-7.5442,12.9538,0;-8.0442,12.0878,0;-8.2272,12.7708,0;1.5069,-1.0206,0;.7402,-1.6627,0;-7.1782,11.5878,0;-6.6782,12.4538,0;-6.3122,11.0878,0;-5.8122,11.9538,0;-5.4462,10.5878,0;-4.9462,11.4538,0;-4.5801,10.0878,0;-4.0801,10.9538,0;-3.7141,9.5878,0;-3.2141,10.4538,0;-2.8481,9.0878,0;-2.3481,9.9538,0;-1.9821,8.5878,0;-1.4821,9.4538,0;2.0243,-3.196,0;2.791,-2.554,0;4.0751,-4.0873,0;3.3084,-4.7294,0;2.6664,-3.9627,0;.433,7.2708,0;-.433,8.7708,0;2.149,-1.7873,0;2.466,-9.0286,0;3.73,-2.5071,0;1.3823,-2.4294,0;

Duplicates CHEMBL101520_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101520_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101520_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101520_p7.sdf

Formula	C₃₁H₄₉N₄O₆S
MW	605.81
InChIKey	YIMXSYRPWFJSFY-LFAAYFMNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	93
Rotat_Bonds	21
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.37
logP	5.0692
PSA	153.19
MR	172.065
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.16353
PM7_Total_Energy_ev	-7157.14246
PM7_Electronic_Energy_ev	-73224.40772
PM7_Dipole_Debye	19.76285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.961
PM7_LUMO_Energy_ev	-3.633
PM7_COSMO_Area_square_ang	633.29
PM7_COSMO_Volue_cubic_ang	763.56
PM7_Electron_Affinity_ev	3.633
PM7_Ionization_Energy_ev	10.961
PM7_Energy_Gap_ev	7.328
PM7_Global_Hardness_ev	3.664
PM7_Global_Softness_ev	0.27292576419213976
PM7_Chemical_Potential_ev	-7.297
PM7_Electronigativity_ev	7.297
PM7_Back_Donation_Energy_ev	-0.916
PM7_Electrophilicity_ev	7.266131140829694
OPENEYE_Name	[(2~{S})-2-hydroxy-3-(4-hydroxy-3-methyl-phenoxy)propyl]-[[1-[4-(octylcarbamoylamino)phenyl]sulfonyl-4-piperidyl]methyl]ammonium
SMILES	c1cc(ccc1NC(=O)NCCCCCCCC)S(=O)(=O)N2CCC(CC2)C[NH2+]CC(COc3ccc(c(c3)C)O)O
Canonical_SMILES	CCCCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C[NH2+]C[C@@H](COc1ccc(c(c1)C)O)O
InChI	1/C31H48N4O6S/c1-3-4-5-6-7-8-17-33-31(38)34-26-9-12-29(13-10-26)42(39,40)35-18-15-25(16-19-35)21-32-22-27(36)23-41-28-11-14-30(37)24(2)20-28/h9-14,20,25,27,32,36-37H,3-8,15-19,21-23H2,1-2H3,(H2,33,34,38)/p+1/fC31H49N4O6S/h32-34H/q+1
InChI_3D	1S/C31H48N4O6S/c1-3-4-5-6-7-8-17-33-31(38)34-26-9-12-29(13-10-26)42(39,40)35-18-15-25(16-19-35)21-32-22-27(36)23-41-28-11-14-30(37)24(2)20-28/h9-14,20,25,27,32,36-37H,3-8,15-19,21-23H2,1-2H3,(H2,33,34,38)/p+1/t27-/m0/s1
AuxInfo	1/1/N:20,19,22,23,24,25,26,27,1,2,3,5,6,4,14,15,28,16,17,7,21,29,30,8,18,9,31,10,12,11,13,35,34,33,32,40,39,36,37,38,41,42/E:(9,10)(12,13)(15,16)(18,19)(39,40)/F:m/E:m/CRV:42.6/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d7;s4d8;s5d6;;;;s14;s15;s14s15;s8;;s18;s20;s22;s23;s24;s25;s26;s27;;;s29s30;s16s17;s9s13;s13s28;s21s29;d13;;;s11;s31;s10s30;s12s32d37d38;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;s33;s34;s35;s39;s40;s35;/rC:.8675,5.5233,0;-.8675,5.5233,0;3.0054,-6.2842,0;2.6607,-7.2284,0;.8675,4.5181,0;-.8675,4.5181,0;4.6352,-6.8792,0;4.2905,-7.8234,0;0,6.0208,0;3.9909,-6.1144,0;3.3015,-8.0028,0;0,4.0104,0;-.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9348,-8.5882,0;-7.7942,12.5208,0;1.1236,-1.3417,0;-6.9282,12.0208,0;-6.0622,11.5208,0;-5.1962,11.0208,0;-4.3301,10.5208,0;-3.4641,10.0208,0;-2.5981,9.5208,0;-1.7321,9.0208,0;2.4077,-2.875,0;3.6918,-4.4083,0;3.0497,-3.6417,0;0,2.0104,0;0,7.0208,0;-.866,8.5208,0;1.7656,-2.1083,0;-1.7321,7.0208,0;1,3.0104,0;-1,3.0104,0;2.9585,-8.9422,0;3.8164,-2.9996,0;4.3338,-5.175,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;2.6849,-5.9004,0;2.1679,-7.3133,0;1.3012,4.2694,0;-1.3012,4.2694,0;5.1275,-6.7921,0;-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;4.5524,-8.9103,0;5.3171,-8.266,0;5.2569,-8.9706,0;-7.5442,12.9538,0;-8.0442,12.0878,0;-8.2272,12.7708,0;1.5069,-1.0206,0;.7402,-1.6627,0;-7.1782,11.5878,0;-6.6782,12.4538,0;-6.3122,11.0878,0;-5.8122,11.9538,0;-5.4462,10.5878,0;-4.9462,11.4538,0;-4.5801,10.0878,0;-4.0801,10.9538,0;-3.7141,9.5878,0;-3.2141,10.4538,0;-2.8481,9.0878,0;-2.3481,9.9538,0;-1.9821,8.5878,0;-1.4821,9.4538,0;2.0243,-3.196,0;2.791,-2.554,0;4.0751,-4.0873,0;3.3084,-4.7294,0;2.6664,-3.9627,0;.433,7.2708,0;-.433,8.7708,0;2.149,-1.7873,0;2.466,-9.0286,0;3.73,-2.5071,0;1.3823,-2.4294,0;
Duplicates	CHEMBL101520_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101520_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101520_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101520_p7.sdf