CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101521_p0 (1612)

Formula C₂₆H₃₄N₄O₉S

MW 578.64

InChIKey LXAPTQSVPDBLJM-LDYWPANONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.13

logP 2.9616

PSA 213.98

MR 150.016

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.70147

PM7_Total_Energy_ev -7232.37481

PM7_Electronic_Energy_ev -66440.3608

PM7_Dipole_Debye 7.66231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 544.04

PM7_COSMO_Volue_cubic_ang 676.14

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 7.922

PM7_Global_Hardness_ev 3.961

PM7_Global_Softness_ev 0.25246149962130776

PM7_Chemical_Potential_ev -4.495

PM7_Electronigativity_ev 4.495

PM7_Back_Donation_Energy_ev -0.99025

PM7_Electrophilicity_ev 2.5504954556930066

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

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CC(=O)O)N2CCC(CC2)CNCC(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)CNC[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)/f/h28,33,36H

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)/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:21,1,2,3,4,5,6,16,17,18,19,7,22,23,24,20,8,9,10,11,26,12,25,14,13,15,30,29,28,27,36,39,37,32,31,38,33,34,35,40/E:(2,3)(5,6)(8,9)(10,11)(38,39)/CRV:40.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;s39;/rC:.8675,4.5233,0;-.8675,4.5233,0;5.0608,-.6499,0;.8675,3.5181,0;-.8675,3.5181,0;6.0509,-.4763,0;5.3604,-2.3588,0;0,5.0208,0;4.7206,-1.5902,0;0,3.0104,0;6.3505,-2.1852,0;6.7007,-1.2431,0;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;;9.4411,-3.1906,0;-.866,8.5208,0;1.1236,-1.3417,0;2.7506,-1.9356,0;3.7356,-1.7629,0;-.866,7.5208,0;0,2.0104,0;7.4701,-3.5302,0;-.866,6.5208,0;1.7656,-2.1083,0;.866,6.5208,0;-1.7321,10.0208,0;-2.366,6.6548,0;8.6254,-4.3459,0;8.2858,-2.3749,0;7.6857,-1.0704,0;0,10.0208,0;-2.366,8.3868,0;3.9083,-2.7479,0;8.4556,-3.3604,0;1.3001,4.7739,0;-1.3001,4.7739,0;4.7392,-.267,0;1.3012,3.2694,0;-1.3012,3.2694,0;6.2209,-.0061,0;5.1882,-2.8282,0;-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;9.3562,-2.6979,0;9.526,-3.6833,0;9.9338,-3.1057,0;-1.366,8.5208,0;-.366,8.5208,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.8369,-2.4281,0;2.6643,-1.4431,0;3.6492,-1.2705,0;-.366,7.5208,0;7.2973,-3.9994,0;-1.299,6.2708,0;1.5942,-2.578,0;7.8572,-.6007,0;0,10.5208,0;-2.866,8.3868,0;3.5249,-3.0689,0;

Duplicates CHEMBL101521_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101521_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101521_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101521_p0.sdf

Formula	C₂₆H₃₄N₄O₉S
MW	578.64
InChIKey	LXAPTQSVPDBLJM-LDYWPANONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.13
logP	2.9616
PSA	213.98
MR	150.016
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.70147
PM7_Total_Energy_ev	-7232.37481
PM7_Electronic_Energy_ev	-66440.3608
PM7_Dipole_Debye	7.66231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	544.04
PM7_COSMO_Volue_cubic_ang	676.14
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	7.922
PM7_Global_Hardness_ev	3.961
PM7_Global_Softness_ev	0.25246149962130776
PM7_Chemical_Potential_ev	-4.495
PM7_Electronigativity_ev	4.495
PM7_Back_Donation_Energy_ev	-0.99025
PM7_Electrophilicity_ev	2.5504954556930066
OPENEYE_Name	(2~{S})-2-[[4-[4-[[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]-1-piperidyl]benzoyl]amino]butanedioic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CC(=O)O)N2CCC(CC2)CNCC(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)CNC[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)/f/h28,33,36H
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)/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:21,1,2,3,4,5,6,16,17,18,19,7,22,23,24,20,8,9,10,11,26,12,25,14,13,15,30,29,28,27,36,39,37,32,31,38,33,34,35,40/E:(2,3)(5,6)(8,9)(10,11)(38,39)/CRV:40.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;s39;/rC:.8675,4.5233,0;-.8675,4.5233,0;5.0608,-.6499,0;.8675,3.5181,0;-.8675,3.5181,0;6.0509,-.4763,0;5.3604,-2.3588,0;0,5.0208,0;4.7206,-1.5902,0;0,3.0104,0;6.3505,-2.1852,0;6.7007,-1.2431,0;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;;9.4411,-3.1906,0;-.866,8.5208,0;1.1236,-1.3417,0;2.7506,-1.9356,0;3.7356,-1.7629,0;-.866,7.5208,0;0,2.0104,0;7.4701,-3.5302,0;-.866,6.5208,0;1.7656,-2.1083,0;.866,6.5208,0;-1.7321,10.0208,0;-2.366,6.6548,0;8.6254,-4.3459,0;8.2858,-2.3749,0;7.6857,-1.0704,0;0,10.0208,0;-2.366,8.3868,0;3.9083,-2.7479,0;8.4556,-3.3604,0;1.3001,4.7739,0;-1.3001,4.7739,0;4.7392,-.267,0;1.3012,3.2694,0;-1.3012,3.2694,0;6.2209,-.0061,0;5.1882,-2.8282,0;-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;9.3562,-2.6979,0;9.526,-3.6833,0;9.9338,-3.1057,0;-1.366,8.5208,0;-.366,8.5208,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.8369,-2.4281,0;2.6643,-1.4431,0;3.6492,-1.2705,0;-.366,7.5208,0;7.2973,-3.9994,0;-1.299,6.2708,0;1.5942,-2.578,0;7.8572,-.6007,0;0,10.5208,0;-2.866,8.3868,0;3.5249,-3.0689,0;
Duplicates	CHEMBL101521_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101521_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101521_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101521_p0.sdf