CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101521_p7 (1613)

Formula C₂₆H₃₃N₄O₉S

MW 577.63

InChIKey LXAPTQSVPDBLJM-DVXUDIQHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.3

logP 1.5445

PSA 218.56

MR 151.274

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -339.22329

PM7_Total_Energy_ev -7218.58789

PM7_Electronic_Energy_ev -77045.31664

PM7_Dipole_Debye 30.30133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.444

PM7_LUMO_Energy_ev 1.091

PM7_COSMO_Area_square_ang 444.9

PM7_COSMO_Volue_cubic_ang 663.44

PM7_Electron_Affinity_ev -1.091

PM7_Ionization_Energy_ev 4.444

PM7_Energy_Gap_ev 5.535

PM7_Global_Hardness_ev 2.7675

PM7_Global_Softness_ev 0.36133694670280037

PM7_Chemical_Potential_ev -1.6765

PM7_Electronigativity_ev 1.6765

PM7_Back_Donation_Energy_ev -0.691875

PM7_Electrophilicity_ev 0.5077962511291779

OPENEYE_Name (2~{S})-2-[[4-[4-[[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonio]methyl]-1-piperidyl]benzoyl]amino]butanedioate

SMILES c1cc(ccc1C(=O)NC(C(=O)[O-])CC(=O)[O-])N2CCC(CC2)C[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES OC(=O)C[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1CC[C@H](CC1)C[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C26H34N4O9S/c1-40(38,39)29-20-12-18(4-7-22(20)31)23(32)15-27-14-16-8-10-30(11-9-16)19-5-2-17(3-6-19)25(35)28-21(26(36)37)13-24(33)34/h2-7,12,16,21,23,27,29,31-32H,8-11,13-15H2,1H3,(H,28,35)(H,33,34)(H,36,37)/p-1/fC26H33N4O9S/h27-28H/q-1

InChI_3D 1S/C26H34N4O9S/c1-40(38,39)29-20-12-18(4-7-22(20)31)23(32)15-27-14-16-8-10-30(11-9-16)19-5-2-17(3-6-19)25(35)28-21(26(36)37)13-24(33)34/h2-7,12,16,21,23,27,29,31-32H,8-11,13-15H2,1H3,(H,28,35)(H,33,34)(H,36,37)/p+1/t21-,23-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,6,16,17,18,19,7,22,23,24,20,8,9,10,11,26,12,25,14,13,15,30,29,28,27,36,39,32,37,31,33,38,34,35,40/E:(2,3)(5,6)(8,9)(10,11)(33,34)(36,37)(38,39)/F:m/E:m/CRV:40.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s7;s6d11;s8;;;;;s16;s17;s16s17;;s14;s20;;s9s24;s15s22;s10s18s19;s11;s13s26;s23s24;d13;d14;d15;;;s12;s14;s15;s25;s21s28d34d35;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;s36;s39;s30;/rC:.8675,4.5233,0;-.8675,4.5233,0;3.3461,-5.3467,0;.8675,3.5181,0;-.8675,3.5181,0;3.9915,-6.1174,0;4.6763,-4.2328,0;0,5.0208,0;3.6918,-4.4083,0;0,3.0104,0;5.3217,-5.0034,0;4.9825,-5.9496,0;0,6.0208,0;-.866,9.5208,0;-1.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;8.3331,-6.2257,0;-.866,8.5208,0;1.1236,-1.3417,0;2.4077,-2.875,0;3.0497,-3.6417,0;-.866,7.5208,0;0,2.0104,0;7.0445,-4.6961,0;-.866,6.5208,0;1.7656,-2.1083,0;.866,6.5208,0;-1.7321,10.0208,0;-2.366,6.6548,0;8.4535,-4.8166,0;6.924,-6.1052,0;5.6246,-6.7163,0;0,10.0208,0;-2.366,8.3868,0;2.2831,-4.2837,0;7.6888,-5.4609,0;1.3001,4.7739,0;-1.3001,4.7739,0;2.8535,-5.4324,0;1.3012,3.2694,0;-1.3012,3.2694,0;3.8186,-6.5865,0;4.847,-3.7628,0;-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;-1.366,8.5208,0;-.366,8.5208,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.0243,-3.196,0;2.791,-2.554,0;3.4331,-3.3206,0;-.366,7.5208,0;7.2145,-4.2259,0;-1.299,6.2708,0;2.149,-1.7873,0;5.4531,-7.186,0;1.8134,-4.1122,0;1.3823,-2.4294,0;

Duplicates CHEMBL101521_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101521_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101521_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101521_p7.sdf

Formula	C₂₆H₃₃N₄O₉S
MW	577.63
InChIKey	LXAPTQSVPDBLJM-DVXUDIQHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.3
logP	1.5445
PSA	218.56
MR	151.274
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-339.22329
PM7_Total_Energy_ev	-7218.58789
PM7_Electronic_Energy_ev	-77045.31664
PM7_Dipole_Debye	30.30133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.444
PM7_LUMO_Energy_ev	1.091
PM7_COSMO_Area_square_ang	444.9
PM7_COSMO_Volue_cubic_ang	663.44
PM7_Electron_Affinity_ev	-1.091
PM7_Ionization_Energy_ev	4.444
PM7_Energy_Gap_ev	5.535
PM7_Global_Hardness_ev	2.7675
PM7_Global_Softness_ev	0.36133694670280037
PM7_Chemical_Potential_ev	-1.6765
PM7_Electronigativity_ev	1.6765
PM7_Back_Donation_Energy_ev	-0.691875
PM7_Electrophilicity_ev	0.5077962511291779
OPENEYE_Name	(2~{S})-2-[[4-[4-[[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonio]methyl]-1-piperidyl]benzoyl]amino]butanedioate
SMILES	c1cc(ccc1C(=O)NC(C(=O)[O-])CC(=O)[O-])N2CCC(CC2)C[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1CC[C@H](CC1)C[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C26H34N4O9S/c1-40(38,39)29-20-12-18(4-7-22(20)31)23(32)15-27-14-16-8-10-30(11-9-16)19-5-2-17(3-6-19)25(35)28-21(26(36)37)13-24(33)34/h2-7,12,16,21,23,27,29,31-32H,8-11,13-15H2,1H3,(H,28,35)(H,33,34)(H,36,37)/p-1/fC26H33N4O9S/h27-28H/q-1
InChI_3D	1S/C26H34N4O9S/c1-40(38,39)29-20-12-18(4-7-22(20)31)23(32)15-27-14-16-8-10-30(11-9-16)19-5-2-17(3-6-19)25(35)28-21(26(36)37)13-24(33)34/h2-7,12,16,21,23,27,29,31-32H,8-11,13-15H2,1H3,(H,28,35)(H,33,34)(H,36,37)/p+1/t21-,23-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,6,16,17,18,19,7,22,23,24,20,8,9,10,11,26,12,25,14,13,15,30,29,28,27,36,39,32,37,31,33,38,34,35,40/E:(2,3)(5,6)(8,9)(10,11)(33,34)(36,37)(38,39)/F:m/E:m/CRV:40.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s7;s6d11;s8;;;;;s16;s17;s16s17;;s14;s20;;s9s24;s15s22;s10s18s19;s11;s13s26;s23s24;d13;d14;d15;;;s12;s14;s15;s25;s21s28d34d35;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;s36;s39;s30;/rC:.8675,4.5233,0;-.8675,4.5233,0;3.3461,-5.3467,0;.8675,3.5181,0;-.8675,3.5181,0;3.9915,-6.1174,0;4.6763,-4.2328,0;0,5.0208,0;3.6918,-4.4083,0;0,3.0104,0;5.3217,-5.0034,0;4.9825,-5.9496,0;0,6.0208,0;-.866,9.5208,0;-1.866,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;8.3331,-6.2257,0;-.866,8.5208,0;1.1236,-1.3417,0;2.4077,-2.875,0;3.0497,-3.6417,0;-.866,7.5208,0;0,2.0104,0;7.0445,-4.6961,0;-.866,6.5208,0;1.7656,-2.1083,0;.866,6.5208,0;-1.7321,10.0208,0;-2.366,6.6548,0;8.4535,-4.8166,0;6.924,-6.1052,0;5.6246,-6.7163,0;0,10.0208,0;-2.366,8.3868,0;2.2831,-4.2837,0;7.6888,-5.4609,0;1.3001,4.7739,0;-1.3001,4.7739,0;2.8535,-5.4324,0;1.3012,3.2694,0;-1.3012,3.2694,0;3.8186,-6.5865,0;4.847,-3.7628,0;-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;-1.366,8.5208,0;-.366,8.5208,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.0243,-3.196,0;2.791,-2.554,0;3.4331,-3.3206,0;-.366,7.5208,0;7.2145,-4.2259,0;-1.299,6.2708,0;2.149,-1.7873,0;5.4531,-7.186,0;1.8134,-4.1122,0;1.3823,-2.4294,0;
Duplicates	CHEMBL101521_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101521_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101521_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101521_p7.sdf