CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101630_p0 (1739)

Formula C₂₈H₄₀N₄O₇S

MW 576.71

InChIKey GNYDCKQBXGHOOR-PAOSOZFRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.25

logP 4.533

PSA 176.68

MR 157.858

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.50772

PM7_Total_Energy_ev -6968.60844

PM7_Electronic_Energy_ev -67421.08953

PM7_Dipole_Debye 6.4646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 560.98

PM7_COSMO_Volue_cubic_ang 703.36

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -4.4325

PM7_Electronigativity_ev 4.4325

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 2.5031285832590138

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

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CC(C)C)N2CCC(CC2)CNCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES CC(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)C

InChI 1/C28H40N4O7S/c1-18(2)14-24(28(36)37)30-27(35)20-4-7-22(8-5-20)32-12-10-19(11-13-32)16-29-17-26(34)21-6-9-25(33)23(15-21)31-40(3,38)39/h4-9,15,18-19,24,26,29,31,33-34H,10-14,16-17H2,1-3H3,(H,30,35)(H,36,37)/f/h30,36H

InChI_3D 1S/C28H40N4O7S/c1-18(2)14-24(28(36)37)30-27(35)20-4-7-22(8-5-20)32-12-10-19(11-13-32)16-29-17-26(34)21-6-9-25(33)23(15-21)31-40(3,38)39/h4-9,15,18-19,24,26,29,31,33-34H,10-14,16-17H2,1-3H3,(H,30,35)(H,36,37)/t24-,26-/m0/s1

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,6,15,16,17,18,24,7,23,25,28,19,8,9,10,11,27,12,26,13,14,32,31,30,29,37,39,33,34,38,35,36,40/E:(1,2)(4,5)(7,8)(10,11)(12,13)(36,37)(38,39)/F:20,21,22,1,2,3,4,5,6,15,16,17,18,24,7,23,25,28,19,8,9,10,11,27,12,26,13,14,32,31,30,29,37,39,33,38,34,35,36,40/E:(1,2)(4,5)(7,8)(10,11)(12,13)(38,39)/CRV:40.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s7;s6d11;s8;;;;s15;s16;s15s16;;;;s19;;;s9s25;s14s24;s20s21s24;s10s17s18;s11;s13s27;s23s25;d13;d14;;;s12;s14;s26;s22s30d35d36;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s31;s32;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;-.866,8.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.866,6.5208,0;-3.866,7.5208,0;9.4411,-3.1906,0;1.1236,-1.3417,0;-1.866,7.5208,0;2.7506,-1.9356,0;3.7356,-1.7629,0;-.866,7.5208,0;-2.866,7.5208,0;0,2.0104,0;7.4701,-3.5302,0;-.866,6.5208,0;1.7656,-2.1083,0;.866,6.5208,0;0,9.0208,0;8.6254,-4.3459,0;8.2858,-2.3749,0;7.6857,-1.0704,0;-1.7321,9.0208,0;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;-3.366,6.5208,0;-2.366,6.5208,0;-2.866,6.0208,0;-3.866,7.0208,0;-3.866,8.0208,0;-4.366,7.5208,0;9.3562,-2.6979,0;9.526,-3.6833,0;9.9338,-3.1057,0;1.5069,-1.0206,0;.7402,-1.6627,0;-1.866,7.0208,0;-1.866,8.0208,0;2.8369,-2.4281,0;2.6643,-1.4431,0;3.6492,-1.2705,0;-.366,7.5208,0;-2.866,8.0208,0;7.2973,-3.9994,0;-1.299,6.2708,0;1.5942,-2.578,0;7.8572,-.6007,0;-1.7321,9.5208,0;3.5249,-3.0689,0;

Duplicates CHEMBL101630_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101630_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101630_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101630_p0.sdf

Formula	C₂₈H₄₀N₄O₇S
MW	576.71
InChIKey	GNYDCKQBXGHOOR-PAOSOZFRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.25
logP	4.533
PSA	176.68
MR	157.858
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.50772
PM7_Total_Energy_ev	-6968.60844
PM7_Electronic_Energy_ev	-67421.08953
PM7_Dipole_Debye	6.4646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	560.98
PM7_COSMO_Volue_cubic_ang	703.36
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-4.4325
PM7_Electronigativity_ev	4.4325
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	2.5031285832590138
OPENEYE_Name	(2~{S})-2-[[4-[4-[[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]-1-piperidyl]benzoyl]amino]-4-methyl-pentanoic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CC(C)C)N2CCC(CC2)CNCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	CC(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)C
InChI	1/C28H40N4O7S/c1-18(2)14-24(28(36)37)30-27(35)20-4-7-22(8-5-20)32-12-10-19(11-13-32)16-29-17-26(34)21-6-9-25(33)23(15-21)31-40(3,38)39/h4-9,15,18-19,24,26,29,31,33-34H,10-14,16-17H2,1-3H3,(H,30,35)(H,36,37)/f/h30,36H
InChI_3D	1S/C28H40N4O7S/c1-18(2)14-24(28(36)37)30-27(35)20-4-7-22(8-5-20)32-12-10-19(11-13-32)16-29-17-26(34)21-6-9-25(33)23(15-21)31-40(3,38)39/h4-9,15,18-19,24,26,29,31,33-34H,10-14,16-17H2,1-3H3,(H,30,35)(H,36,37)/t24-,26-/m0/s1
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,6,15,16,17,18,24,7,23,25,28,19,8,9,10,11,27,12,26,13,14,32,31,30,29,37,39,33,34,38,35,36,40/E:(1,2)(4,5)(7,8)(10,11)(12,13)(36,37)(38,39)/F:20,21,22,1,2,3,4,5,6,15,16,17,18,24,7,23,25,28,19,8,9,10,11,27,12,26,13,14,32,31,30,29,37,39,33,38,34,35,36,40/E:(1,2)(4,5)(7,8)(10,11)(12,13)(38,39)/CRV:40.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s7;s6d11;s8;;;;s15;s16;s15s16;;;;s19;;;s9s25;s14s24;s20s21s24;s10s17s18;s11;s13s27;s23s25;d13;d14;;;s12;s14;s26;s22s30d35d36;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s31;s32;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;-.866,8.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.866,6.5208,0;-3.866,7.5208,0;9.4411,-3.1906,0;1.1236,-1.3417,0;-1.866,7.5208,0;2.7506,-1.9356,0;3.7356,-1.7629,0;-.866,7.5208,0;-2.866,7.5208,0;0,2.0104,0;7.4701,-3.5302,0;-.866,6.5208,0;1.7656,-2.1083,0;.866,6.5208,0;0,9.0208,0;8.6254,-4.3459,0;8.2858,-2.3749,0;7.6857,-1.0704,0;-1.7321,9.0208,0;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;-3.366,6.5208,0;-2.366,6.5208,0;-2.866,6.0208,0;-3.866,7.0208,0;-3.866,8.0208,0;-4.366,7.5208,0;9.3562,-2.6979,0;9.526,-3.6833,0;9.9338,-3.1057,0;1.5069,-1.0206,0;.7402,-1.6627,0;-1.866,7.0208,0;-1.866,8.0208,0;2.8369,-2.4281,0;2.6643,-1.4431,0;3.6492,-1.2705,0;-.366,7.5208,0;-2.866,8.0208,0;7.2973,-3.9994,0;-1.299,6.2708,0;1.5942,-2.578,0;7.8572,-.6007,0;-1.7321,9.5208,0;3.5249,-3.0689,0;
Duplicates	CHEMBL101630_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101630_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101630_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101630_p0.sdf