CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107244_s0_p0_t0 (7712)

Formula C₂₉H₃₅N₃O₅S₂

MW 569.73

InChIKey UIEOBDKGUBTJQD-WTTCYFELNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.98

logP 6.3195

PSA 153.27

MR 159.84

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.82042

PM7_Total_Energy_ev -6422.4837

PM7_Electronic_Energy_ev -66009.30606

PM7_Dipole_Debye 10.29081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 519.59

PM7_COSMO_Volue_cubic_ang 690.32

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -4.9665

PM7_Electronigativity_ev 4.9665

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 3.284874450659209

OPENEYE_Name [(2~{R})-2-[(3,4-dimethylphenyl)methyl]-3-[[(~{Z})-~{N}-[[4-(methanesulfonamido)-3-methoxy-phenyl]methyl]-~{C}-sulfanyl-carbonimidoyl]amino]propyl] benzoate

SMILES c1ccc(cc1)C(=O)OCC(Cc2ccc(c(c2)C)C)CNC(=NCc3ccc(c(c3)OC)NS(=O)(=O)C)S

Canonical_SMILES COc1cc(C/N=C(/NC[C@@H](Cc2ccc(c(c2)C)C)COC(=O)c2ccccc2)S)ccc1NS(=O)(=O)C

InChI 1/C29H35N3O5S2/c1-20-10-11-22(14-21(20)2)15-24(19-37-28(33)25-8-6-5-7-9-25)18-31-29(38)30-17-23-12-13-26(27(16-23)36-3)32-39(4,34)35/h5-14,16,24,32H,15,17-19H2,1-4H3,(H2,30,31,38)/f/h31,38H

InChI_3D 1S/C29H35N3O5S2/c1-20-10-11-22(14-21(20)2)15-24(19-37-28(33)25-8-6-5-7-9-25)18-31-29(38)30-17-23-12-13-26(27(16-23)36-3)32-39(4,34)35/h5-14,16,24,32H,15,17-19H2,1-4H3,(H2,30,31,38)/t24-/m1/s1

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,7,6,8,9,10,25,11,26,27,28,15,16,13,14,29,12,17,18,19,20,30,32,31,33,34,35,36,37,38,39/E:(6,7)(8,9)(34,35)/F:m/E:m/CRV:39.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;;;d4s5;s6d10;s8d11;s7;s10d15;s9;s11d17;s12;;s15;s16;;;s13;s14;;;s25s27s28;w20s26;s17;s20s27;d19;;;s18s23;s19s28;s20;s24s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3673,4.6451,0;-4.3673,4.6407,0;2.5995,9.5104,0;3.4634,10.0142,0;-3.3699,6.3802,0;3.4693,8.0091,0;0,2.0104,0;-2.866,5.5104,0;2.5981,8.5104,0;-4.8712,5.5105,0;-4.375,6.3847,0;4.3347,9.5129,0;4.342,8.5078,0;0,3.0104,0;0,8.0104,0;-5.8712,5.5061,0;-4.8763,7.25,0;5.2102,7.009,0;5.8375,12.3945,0;-1.866,5.5104,0;1.7321,8.0104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;.866,7.5104,0;5.8463,10.3945,0;-.866,7.5104,0;.866,3.5104,0;6.8419,11.3989,0;4.8419,11.3901,0;5.2088,8.009,0;-.866,3.5104,0;0,9.0104,0;5.8419,11.3945,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1167,4.2124,0;-4.6161,4.207,0;2.1662,9.7598,0;3.4619,10.5142,0;-3.1192,6.8128,0;3.4686,7.5091,0;-5.869,5.0061,0;-5.8734,6.0061,0;-6.3712,5.5039,0;-5.3089,6.9993,0;-4.4436,7.5006,0;-5.1269,7.6826,0;4.7102,7.0083,0;5.7102,7.0097,0;5.211,6.509,0;6.3375,12.3967,0;5.3375,12.3923,0;5.8353,12.8945,0;-1.866,6.0104,0;-1.866,5.0104,0;1.9821,7.5774,0;1.4821,8.4434,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-.366,5.5104,0;6.2804,10.1464,0;-1.299,7.7604,0;.433,9.2604,0;

Duplicates CHEMBL107244_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107244_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107244_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107244_s0_p0_t0.sdf

Formula	C₂₉H₃₅N₃O₅S₂
MW	569.73
InChIKey	UIEOBDKGUBTJQD-WTTCYFELNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.98
logP	6.3195
PSA	153.27
MR	159.84
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.82042
PM7_Total_Energy_ev	-6422.4837
PM7_Electronic_Energy_ev	-66009.30606
PM7_Dipole_Debye	10.29081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	519.59
PM7_COSMO_Volue_cubic_ang	690.32
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-4.9665
PM7_Electronigativity_ev	4.9665
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	3.284874450659209
OPENEYE_Name	[(2~{R})-2-[(3,4-dimethylphenyl)methyl]-3-[[(~{Z})-~{N}-[[4-(methanesulfonamido)-3-methoxy-phenyl]methyl]-~{C}-sulfanyl-carbonimidoyl]amino]propyl] benzoate
SMILES	c1ccc(cc1)C(=O)OCC(Cc2ccc(c(c2)C)C)CNC(=NCc3ccc(c(c3)OC)NS(=O)(=O)C)S
Canonical_SMILES	COc1cc(C/N=C(/NC[C@@H](Cc2ccc(c(c2)C)C)COC(=O)c2ccccc2)S)ccc1NS(=O)(=O)C
InChI	1/C29H35N3O5S2/c1-20-10-11-22(14-21(20)2)15-24(19-37-28(33)25-8-6-5-7-9-25)18-31-29(38)30-17-23-12-13-26(27(16-23)36-3)32-39(4,34)35/h5-14,16,24,32H,15,17-19H2,1-4H3,(H2,30,31,38)/f/h31,38H
InChI_3D	1S/C29H35N3O5S2/c1-20-10-11-22(14-21(20)2)15-24(19-37-28(33)25-8-6-5-7-9-25)18-31-29(38)30-17-23-12-13-26(27(16-23)36-3)32-39(4,34)35/h5-14,16,24,32H,15,17-19H2,1-4H3,(H2,30,31,38)/t24-/m1/s1
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,7,6,8,9,10,25,11,26,27,28,15,16,13,14,29,12,17,18,19,20,30,32,31,33,34,35,36,37,38,39/E:(6,7)(8,9)(34,35)/F:m/E:m/CRV:39.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;;;d4s5;s6d10;s8d11;s7;s10d15;s9;s11d17;s12;;s15;s16;;;s13;s14;;;s25s27s28;w20s26;s17;s20s27;d19;;;s18s23;s19s28;s20;s24s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3673,4.6451,0;-4.3673,4.6407,0;2.5995,9.5104,0;3.4634,10.0142,0;-3.3699,6.3802,0;3.4693,8.0091,0;0,2.0104,0;-2.866,5.5104,0;2.5981,8.5104,0;-4.8712,5.5105,0;-4.375,6.3847,0;4.3347,9.5129,0;4.342,8.5078,0;0,3.0104,0;0,8.0104,0;-5.8712,5.5061,0;-4.8763,7.25,0;5.2102,7.009,0;5.8375,12.3945,0;-1.866,5.5104,0;1.7321,8.0104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;.866,7.5104,0;5.8463,10.3945,0;-.866,7.5104,0;.866,3.5104,0;6.8419,11.3989,0;4.8419,11.3901,0;5.2088,8.009,0;-.866,3.5104,0;0,9.0104,0;5.8419,11.3945,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1167,4.2124,0;-4.6161,4.207,0;2.1662,9.7598,0;3.4619,10.5142,0;-3.1192,6.8128,0;3.4686,7.5091,0;-5.869,5.0061,0;-5.8734,6.0061,0;-6.3712,5.5039,0;-5.3089,6.9993,0;-4.4436,7.5006,0;-5.1269,7.6826,0;4.7102,7.0083,0;5.7102,7.0097,0;5.211,6.509,0;6.3375,12.3967,0;5.3375,12.3923,0;5.8353,12.8945,0;-1.866,6.0104,0;-1.866,5.0104,0;1.9821,7.5774,0;1.4821,8.4434,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-.366,5.5104,0;6.2804,10.1464,0;-1.299,7.7604,0;.433,9.2604,0;
Duplicates	CHEMBL107244_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107244_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107244_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107244_s0_p0_t0.sdf