CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101606_p7 (1710)

Formula C₂₅H₃₁N₅O₈S₂

MW 593.67

InChIKey AYDIROIWJSURNI-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 13

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.47

logP 2.5178

PSA 212.5

MR 151.964

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.42258

PM7_Total_Energy_ev -7133.16579

PM7_Electronic_Energy_ev -74208.64512

PM7_Dipole_Debye 17.03739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 474.54

PM7_COSMO_Volue_cubic_ang 674.16

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 7.526

PM7_Global_Hardness_ev 3.763

PM7_Global_Softness_ev 0.26574541589157585

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -0.94075

PM7_Electrophilicity_ev 3.243885330853043

OPENEYE_Name 1-[4-[[4-[[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonio]methyl]-1-piperidyl]sulfonyl]phenyl]pyrazole-4-carboxylate

SMILES c1cc(c(cc1C(C[NH2+]CC2CCN(CC2)S(=O)(=O)c3ccc(cc3)n4cc(cn4)C(=O)[O-])O)NS(=O)(=O)C)O

Canonical_SMILES O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+]CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)n1ncc(c1)C(=O)O

InChI 1/C25H31N5O8S2/c1-39(35,36)28-22-12-18(2-7-23(22)31)24(32)15-26-13-17-8-10-29(11-9-17)40(37,38)21-5-3-20(4-6-21)30-16-19(14-27-30)25(33)34/h2-7,12,14,16-17,24,26,28,31-32H,8-11,13,15H2,1H3,(H,33,34)/f/h26H

InChI_3D 1S/C25H31N5O8S2/c1-39(35,36)28-22-12-18(2-7-23(22)31)24(32)15-26-13-17-8-10-29(11-9-17)40(37,38)21-5-3-20(4-6-21)30-16-19(14-27-30)25(33)34/h2-7,12,14,16-17,24,26,28,31-32H,8-11,13,15H2,1H3,(H,33,34)/p+1/t24-/m0/s1

AuxInfo 1/1/N:22,1,2,3,5,6,4,17,18,19,20,7,23,8,24,9,21,11,10,12,15,13,14,25,16,30,26,29,28,27,36,38,31,37,34,35,32,33,40,39/E:(3,4)(5,6)(8,9)(10,11)(33,34)(35,36)(37,38)/F:m/E:m/CRV:39.6,40.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s8d9;s1d7;s2d3;s7;s4d13;s5d6;s10;;;s17;s18;s17s18;;s21;;s11s24;d8;s9s12s26;s19s20;s13;s23s24;d16;;;;;s14;s16;s25;s15s28d32d33;s22s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;s30;s36;s38;s30;/rC:3.3461,-5.3467,0;.8675,5.5233,0;-.8675,5.5233,0;3.9915,-6.1174,0;.8675,4.5181,0;-.8675,4.5181,0;4.6763,-4.2328,0;.4984,8.562,0;-.8097,7.6103,0;-.5015,8.5632,0;3.6918,-4.4083,0;0,6.0208,0;5.3217,-5.0034,0;4.9825,-5.9496,0;0,4.0104,0;-1.0894,9.3722,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;8.3331,-6.2257,0;1.1236,-1.3417,0;2.4077,-2.875,0;3.0497,-3.6417,0;.8121,7.6121,0;0,7.0208,0;0,2.0104,0;7.0445,-4.6961,0;1.7656,-2.1083,0;-.6828,10.2858,0;1,3.0104,0;-1,3.0104,0;8.4535,-4.8166,0;6.924,-6.1052,0;5.6246,-6.7163,0;-2.0839,9.2676,0;2.2831,-4.2837,0;0,3.0104,0;7.6888,-5.4609,0;2.8535,-5.4324,0;1.3001,5.7739,0;-1.3002,5.7739,0;3.8186,-6.5865,0;1.3012,4.2694,0;-1.3012,4.2694,0;4.847,-3.7628,0;.7915,8.9671,0;-1.2852,7.4557,0;-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;7.9507,-6.5478,0;8.7155,-5.9035,0;8.6552,-6.608,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.0243,-3.196,0;2.791,-2.554,0;3.4331,-3.3206,0;7.2145,-4.2259,0;2.149,-1.7873,0;5.4531,-7.186,0;1.8134,-4.1122,0;1.3823,-2.4294,0;

Duplicates CHEMBL101606_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101606_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101606_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101606_p7.sdf

Formula	C₂₅H₃₁N₅O₈S₂
MW	593.67
InChIKey	AYDIROIWJSURNI-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	13
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.47
logP	2.5178
PSA	212.5
MR	151.964
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.42258
PM7_Total_Energy_ev	-7133.16579
PM7_Electronic_Energy_ev	-74208.64512
PM7_Dipole_Debye	17.03739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	474.54
PM7_COSMO_Volue_cubic_ang	674.16
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	7.526
PM7_Global_Hardness_ev	3.763
PM7_Global_Softness_ev	0.26574541589157585
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-0.94075
PM7_Electrophilicity_ev	3.243885330853043
OPENEYE_Name	1-[4-[[4-[[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonio]methyl]-1-piperidyl]sulfonyl]phenyl]pyrazole-4-carboxylate
SMILES	c1cc(c(cc1C(C[NH2+]CC2CCN(CC2)S(=O)(=O)c3ccc(cc3)n4cc(cn4)C(=O)[O-])O)NS(=O)(=O)C)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+]CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)n1ncc(c1)C(=O)O
InChI	1/C25H31N5O8S2/c1-39(35,36)28-22-12-18(2-7-23(22)31)24(32)15-26-13-17-8-10-29(11-9-17)40(37,38)21-5-3-20(4-6-21)30-16-19(14-27-30)25(33)34/h2-7,12,14,16-17,24,26,28,31-32H,8-11,13,15H2,1H3,(H,33,34)/f/h26H
InChI_3D	1S/C25H31N5O8S2/c1-39(35,36)28-22-12-18(2-7-23(22)31)24(32)15-26-13-17-8-10-29(11-9-17)40(37,38)21-5-3-20(4-6-21)30-16-19(14-27-30)25(33)34/h2-7,12,14,16-17,24,26,28,31-32H,8-11,13,15H2,1H3,(H,33,34)/p+1/t24-/m0/s1
AuxInfo	1/1/N:22,1,2,3,5,6,4,17,18,19,20,7,23,8,24,9,21,11,10,12,15,13,14,25,16,30,26,29,28,27,36,38,31,37,34,35,32,33,40,39/E:(3,4)(5,6)(8,9)(10,11)(33,34)(35,36)(37,38)/F:m/E:m/CRV:39.6,40.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOO-OSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s8d9;s1d7;s2d3;s7;s4d13;s5d6;s10;;;s17;s18;s17s18;;s21;;s11s24;d8;s9s12s26;s19s20;s13;s23s24;d16;;;;;s14;s16;s25;s15s28d32d33;s22s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s29;s30;s36;s38;s30;/rC:3.3461,-5.3467,0;.8675,5.5233,0;-.8675,5.5233,0;3.9915,-6.1174,0;.8675,4.5181,0;-.8675,4.5181,0;4.6763,-4.2328,0;.4984,8.562,0;-.8097,7.6103,0;-.5015,8.5632,0;3.6918,-4.4083,0;0,6.0208,0;5.3217,-5.0034,0;4.9825,-5.9496,0;0,4.0104,0;-1.0894,9.3722,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;8.3331,-6.2257,0;1.1236,-1.3417,0;2.4077,-2.875,0;3.0497,-3.6417,0;.8121,7.6121,0;0,7.0208,0;0,2.0104,0;7.0445,-4.6961,0;1.7656,-2.1083,0;-.6828,10.2858,0;1,3.0104,0;-1,3.0104,0;8.4535,-4.8166,0;6.924,-6.1052,0;5.6246,-6.7163,0;-2.0839,9.2676,0;2.2831,-4.2837,0;0,3.0104,0;7.6888,-5.4609,0;2.8535,-5.4324,0;1.3001,5.7739,0;-1.3002,5.7739,0;3.8186,-6.5865,0;1.3012,4.2694,0;-1.3012,4.2694,0;4.847,-3.7628,0;.7915,8.9671,0;-1.2852,7.4557,0;-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;7.9507,-6.5478,0;8.7155,-5.9035,0;8.6552,-6.608,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.0243,-3.196,0;2.791,-2.554,0;3.4331,-3.3206,0;7.2145,-4.2259,0;2.149,-1.7873,0;5.4531,-7.186,0;1.8134,-4.1122,0;1.3823,-2.4294,0;
Duplicates	CHEMBL101606_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101606_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101606_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101606_p7.sdf