CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105638_p0 (5845)

Formula C₂₈H₃₄N₄O₆S

MW 554.66

InChIKey SEIUANXXMNNNHA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.47

logP 4.1246

PSA 147.66

MR 150.047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.98397

PM7_Total_Energy_ev -6590.96747

PM7_Electronic_Energy_ev -65679.55484

PM7_Dipole_Debye 9.19688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 522.56

PM7_COSMO_Volue_cubic_ang 670.97

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev -4.798

PM7_Electronigativity_ev 4.798

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 2.810842979242979

OPENEYE_Name 4-[[4-(dimethylcarbamoyl)phenyl]-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]-~{N},~{N}-dimethyl-benzamide

SMILES c1cc(ccc1C(=O)N(C)C)C(c2ccc(cc2)C(=O)N(C)C)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES CN(C(=O)c1ccc(cc1)C(c1ccc(cc1)C(=O)N(C)C)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C

InChI 1/C28H34N4O6S/c1-31(2)27(35)20-10-6-18(7-11-20)26(19-8-12-21(13-9-19)28(36)32(3)4)29-17-25(34)22-14-15-24(33)23(16-22)30-39(5,37)38/h6-16,25-26,29-30,33-34H,17H2,1-5H3

InChI_3D 1S/C28H34N4O6S/c1-31(2)27(35)20-10-6-18(7-11-20)26(19-8-12-21(13-9-19)28(36)32(3)4)29-17-25(34)22-14-15-24(33)23(16-22)30-39(5,37)38/h6-16,25-26,29-30,33-34H,17H2,1-5H3/t25-/m0/s1

AuxInfo 1/0/N:21,22,23,24,25,5,6,7,8,1,2,3,4,9,10,11,26,14,15,12,13,16,17,18,28,27,19,20,30,29,31,32,37,38,33,34,35,36,39/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(18,19)(20,21)(27,28)(31,32)(35,36)(37,38)/CRV:39.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s1d2;s3d4;s5d6;s7d8;s9d11;s11;s10d17;s12;s13;;;;;;;s14s15;s16s26;s17;s26s27;s19s21s22;s20s23s24;d19;d20;;;s18;s28;s25s29d35d36;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;s25;s26;s26;s27;s28;s29;s30;s37;s38;/rC:-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;-1.9975,7.2231,0;-2.5001,8.0936,0;-3.5,6.3556,0;;3.7604,3.7604,0;0,2.0104,0;1.75,3.7604,0;-2.5,6.3585,0;-4.0026,7.2261,0;-3.5052,8.0995,0;0,-1,0;5.5104,3.7604,0;-.866,-2.5,0;-1.7321,-1,0;7.0104,2.8944,0;5.5104,2.0284,0;-6.7475,5.4859,0;-1.5,4.6264,0;0,3.7604,0;-2,5.4925,0;-5.7526,7.2209,0;-1,3.7604,0;-.866,-1.5,0;6.0104,2.8944,0;.866,-1.5,0;6.0104,4.6264,0;-7.1176,6.8509,0;-5.3826,5.856,0;-4.0052,8.9656,0;-1.134,5.9925,0;-6.2501,6.3534,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-1.4975,7.2223,0;-2.2488,8.5259,0;-3.7494,5.9222,0;-.366,-2.5,0;-1.366,-2.5,0;-.866,-3,0;-1.9821,-1.433,0;-1.4821,-.567,0;-2.1651,-.75,0;7.0104,3.3944,0;7.0104,2.3944,0;7.5104,2.8944,0;5.9434,1.7784,0;5.0774,2.2784,0;5.2604,1.5953,0;-6.3138,5.2372,0;-7.1813,5.7347,0;-6.9962,5.0522,0;-1.067,4.8764,0;-1.933,4.3764,0;0,4.2604,0;-2.433,5.2425,0;-6.0039,7.6532,0;-1.25,3.3274,0;-3.7552,9.3986,0;-.701,5.7425,0;

Duplicates CHEMBL105638_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105638_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105638_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105638_p0.sdf

Formula	C₂₈H₃₄N₄O₆S
MW	554.66
InChIKey	SEIUANXXMNNNHA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.47
logP	4.1246
PSA	147.66
MR	150.047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.98397
PM7_Total_Energy_ev	-6590.96747
PM7_Electronic_Energy_ev	-65679.55484
PM7_Dipole_Debye	9.19688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	522.56
PM7_COSMO_Volue_cubic_ang	670.97
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	-4.798
PM7_Electronigativity_ev	4.798
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	2.810842979242979
OPENEYE_Name	4-[[4-(dimethylcarbamoyl)phenyl]-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]-~{N},~{N}-dimethyl-benzamide
SMILES	c1cc(ccc1C(=O)N(C)C)C(c2ccc(cc2)C(=O)N(C)C)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	CN(C(=O)c1ccc(cc1)C(c1ccc(cc1)C(=O)N(C)C)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C
InChI	1/C28H34N4O6S/c1-31(2)27(35)20-10-6-18(7-11-20)26(19-8-12-21(13-9-19)28(36)32(3)4)29-17-25(34)22-14-15-24(33)23(16-22)30-39(5,37)38/h6-16,25-26,29-30,33-34H,17H2,1-5H3
InChI_3D	1S/C28H34N4O6S/c1-31(2)27(35)20-10-6-18(7-11-20)26(19-8-12-21(13-9-19)28(36)32(3)4)29-17-25(34)22-14-15-24(33)23(16-22)30-39(5,37)38/h6-16,25-26,29-30,33-34H,17H2,1-5H3/t25-/m0/s1
AuxInfo	1/0/N:21,22,23,24,25,5,6,7,8,1,2,3,4,9,10,11,26,14,15,12,13,16,17,18,28,27,19,20,30,29,31,32,37,38,33,34,35,36,39/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(18,19)(20,21)(27,28)(31,32)(35,36)(37,38)/CRV:39.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;s1d2;s3d4;s5d6;s7d8;s9d11;s11;s10d17;s12;s13;;;;;;;s14s15;s16s26;s17;s26s27;s19s21s22;s20s23s24;d19;d20;;;s18;s28;s25s29d35d36;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;s25;s26;s26;s27;s28;s29;s30;s37;s38;/rC:-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;-1.9975,7.2231,0;-2.5001,8.0936,0;-3.5,6.3556,0;;3.7604,3.7604,0;0,2.0104,0;1.75,3.7604,0;-2.5,6.3585,0;-4.0026,7.2261,0;-3.5052,8.0995,0;0,-1,0;5.5104,3.7604,0;-.866,-2.5,0;-1.7321,-1,0;7.0104,2.8944,0;5.5104,2.0284,0;-6.7475,5.4859,0;-1.5,4.6264,0;0,3.7604,0;-2,5.4925,0;-5.7526,7.2209,0;-1,3.7604,0;-.866,-1.5,0;6.0104,2.8944,0;.866,-1.5,0;6.0104,4.6264,0;-7.1176,6.8509,0;-5.3826,5.856,0;-4.0052,8.9656,0;-1.134,5.9925,0;-6.2501,6.3534,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-1.4975,7.2223,0;-2.2488,8.5259,0;-3.7494,5.9222,0;-.366,-2.5,0;-1.366,-2.5,0;-.866,-3,0;-1.9821,-1.433,0;-1.4821,-.567,0;-2.1651,-.75,0;7.0104,3.3944,0;7.0104,2.3944,0;7.5104,2.8944,0;5.9434,1.7784,0;5.0774,2.2784,0;5.2604,1.5953,0;-6.3138,5.2372,0;-7.1813,5.7347,0;-6.9962,5.0522,0;-1.067,4.8764,0;-1.933,4.3764,0;0,4.2604,0;-2.433,5.2425,0;-6.0039,7.6532,0;-1.25,3.3274,0;-3.7552,9.3986,0;-.701,5.7425,0;
Duplicates	CHEMBL105638_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105638_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105638_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105638_p0.sdf