CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104790_s0_p0_t0 (4985)

Formula C₂₆H₃₇N₃O₄S₂

MW 519.72

InChIKey OKJQLECUHBSVHS-RQKQXVEENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.84

logP 6.0432

PSA 144.04

MR 147.607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.61978

PM7_Total_Energy_ev -5787.26556

PM7_Electronic_Energy_ev -61196.60271

PM7_Dipole_Debye 7.48769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 454.19

PM7_COSMO_Volue_cubic_ang 665.4

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 3.289248231595494

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

SMILES c1cc(cc(c1)NS(=O)(=O)C)CN=C(NCC(Cc2ccc(c(c2)C)C)COC(=O)C(C)(C)C)S

Canonical_SMILES S/C(=NCc1cccc(c1)NS(=O)(=O)C)/NC[C@@H](Cc1ccc(c(c1)C)C)COC(=O)C(C)(C)C

InChI 1/C26H37N3O4S2/c1-18-10-11-20(12-19(18)2)13-22(17-33-24(30)26(3,4)5)16-28-25(34)27-15-21-8-7-9-23(14-21)29-35(6,31)32/h7-12,14,22,29H,13,15-17H2,1-6H3,(H2,27,28,34)/f/h28,34H

InChI_3D 1S/C26H37N3O4S2/c1-18-10-11-20(12-19(18)2)13-22(17-33-24(30)26(3,4)5)16-28-25(34)27-15-21-8-7-9-23(14-21)29-35(6,31)32/h7-12,14,22,29H,13,15-17H2,1-6H3,(H2,27,28,34)/t22-/m1/s1

AuxInfo 1/1/N:15,16,17,18,19,20,1,2,5,4,3,6,21,7,22,23,24,10,11,8,9,25,12,13,14,26,27,29,28,30,31,32,33,34,35/E:(3,4,5)(31,32)/F:m/E:m/CRV:35.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s3d6;s2d7;s4;s6d10;d5s7;;;s10;s11;;;;;s8;s9;;;s21s23s24;s13s17s18s19;w14s22;s12;s14s23;d13;;;s13s24;s14;s20s28d31d32;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s34;/rC:-.8675,.4975,0;;2.4762,-2.0145,0;1.4762,-2.0087,0;-.8675,1.5027,0;2.4711,-3.7496,0;.8675,1.5027,0;2.9762,-2.8806,0;.8675,.4975,0;.9711,-2.8778,0;1.466,-3.7526,0;0,2.0104,0;5.8386,-5.3847,0;4.1138,-.3822,0;-.0289,-2.8719,0;.9635,-4.6172,0;6.8372,-6.3862,0;4.8372,-6.3833,0;5.8357,-7.3847,0;-1.7321,4.7604,0;3.9762,-2.882,0;2.3818,-.3797,0;4.9777,-1.8835,0;4.9748,-3.8835,0;4.9762,-2.8835,0;5.8372,-6.3847,0;3.2471,-.881,0;0,3.7604,0;4.9791,-.8835,0;6.7054,-4.886,0;-.366,5.1264,0;-1.366,3.3944,0;4.9733,-4.8835,0;4.1153,.6178,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;2.7275,-1.5822,0;1.2281,-1.5746,0;-1.3012,1.7514,0;2.7211,-4.1826,0;1.3012,1.7514,0;-.026,-2.3719,0;-.0318,-3.3719,0;-.5289,-2.869,0;.5312,-4.366,0;1.3957,-4.8685,0;.7122,-5.0495,0;6.8379,-5.8862,0;6.8364,-6.8862,0;7.3372,-6.3869,0;4.8364,-6.8833,0;4.8379,-5.8833,0;4.3372,-6.3825,0;6.3357,-7.3854,0;5.3357,-7.384,0;5.835,-7.8847,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;3.9769,-2.382,0;3.9755,-3.382,0;2.1311,-.8123,0;2.6324,.053,0;4.4777,-1.8827,0;5.4777,-1.8842,0;5.4748,-3.8842,0;4.4748,-3.8827,0;5.4762,-2.8842,0;.433,4.0104,0;5.4125,-.6341,0;3.6826,.8684,0;

Duplicates CHEMBL104790_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104790_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104790_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104790_s0_p0_t0.sdf

Formula	C₂₆H₃₇N₃O₄S₂
MW	519.72
InChIKey	OKJQLECUHBSVHS-RQKQXVEENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.84
logP	6.0432
PSA	144.04
MR	147.607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.61978
PM7_Total_Energy_ev	-5787.26556
PM7_Electronic_Energy_ev	-61196.60271
PM7_Dipole_Debye	7.48769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	454.19
PM7_COSMO_Volue_cubic_ang	665.4
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	3.289248231595494
OPENEYE_Name	[(2~{R})-2-[(3,4-dimethylphenyl)methyl]-3-[[(~{Z})-~{N}-[[3-(methanesulfonamido)phenyl]methyl]-~{C}-sulfanyl-carbonimidoyl]amino]propyl] 2,2-dimethylpropanoate
SMILES	c1cc(cc(c1)NS(=O)(=O)C)CN=C(NCC(Cc2ccc(c(c2)C)C)COC(=O)C(C)(C)C)S
Canonical_SMILES	S/C(=NCc1cccc(c1)NS(=O)(=O)C)/NC[C@@H](Cc1ccc(c(c1)C)C)COC(=O)C(C)(C)C
InChI	1/C26H37N3O4S2/c1-18-10-11-20(12-19(18)2)13-22(17-33-24(30)26(3,4)5)16-28-25(34)27-15-21-8-7-9-23(14-21)29-35(6,31)32/h7-12,14,22,29H,13,15-17H2,1-6H3,(H2,27,28,34)/f/h28,34H
InChI_3D	1S/C26H37N3O4S2/c1-18-10-11-20(12-19(18)2)13-22(17-33-24(30)26(3,4)5)16-28-25(34)27-15-21-8-7-9-23(14-21)29-35(6,31)32/h7-12,14,22,29H,13,15-17H2,1-6H3,(H2,27,28,34)/t22-/m1/s1
AuxInfo	1/1/N:15,16,17,18,19,20,1,2,5,4,3,6,21,7,22,23,24,10,11,8,9,25,12,13,14,26,27,29,28,30,31,32,33,34,35/E:(3,4,5)(31,32)/F:m/E:m/CRV:35.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s3d6;s2d7;s4;s6d10;d5s7;;;s10;s11;;;;;s8;s9;;;s21s23s24;s13s17s18s19;w14s22;s12;s14s23;d13;;;s13s24;s14;s20s28d31d32;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s29;s34;/rC:-.8675,.4975,0;;2.4762,-2.0145,0;1.4762,-2.0087,0;-.8675,1.5027,0;2.4711,-3.7496,0;.8675,1.5027,0;2.9762,-2.8806,0;.8675,.4975,0;.9711,-2.8778,0;1.466,-3.7526,0;0,2.0104,0;5.8386,-5.3847,0;4.1138,-.3822,0;-.0289,-2.8719,0;.9635,-4.6172,0;6.8372,-6.3862,0;4.8372,-6.3833,0;5.8357,-7.3847,0;-1.7321,4.7604,0;3.9762,-2.882,0;2.3818,-.3797,0;4.9777,-1.8835,0;4.9748,-3.8835,0;4.9762,-2.8835,0;5.8372,-6.3847,0;3.2471,-.881,0;0,3.7604,0;4.9791,-.8835,0;6.7054,-4.886,0;-.366,5.1264,0;-1.366,3.3944,0;4.9733,-4.8835,0;4.1153,.6178,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;2.7275,-1.5822,0;1.2281,-1.5746,0;-1.3012,1.7514,0;2.7211,-4.1826,0;1.3012,1.7514,0;-.026,-2.3719,0;-.0318,-3.3719,0;-.5289,-2.869,0;.5312,-4.366,0;1.3957,-4.8685,0;.7122,-5.0495,0;6.8379,-5.8862,0;6.8364,-6.8862,0;7.3372,-6.3869,0;4.8364,-6.8833,0;4.8379,-5.8833,0;4.3372,-6.3825,0;6.3357,-7.3854,0;5.3357,-7.384,0;5.835,-7.8847,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;3.9769,-2.382,0;3.9755,-3.382,0;2.1311,-.8123,0;2.6324,.053,0;4.4777,-1.8827,0;5.4777,-1.8842,0;5.4748,-3.8842,0;4.4748,-3.8827,0;5.4762,-2.8842,0;.433,4.0104,0;5.4125,-.6341,0;3.6826,.8684,0;
Duplicates	CHEMBL104790_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104790_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104790_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104790_s0_p0_t0.sdf