CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04244 (4561)

Formula C₂₆H₃₁N₃O₄S

MW 481.61

InChIKey YCDHZDINQZLSRR-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 5.1965

PSA 116.77

MR 132.675

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.99601

PM7_Total_Energy_ev -5528.40335

PM7_Electronic_Energy_ev -54903.49943

PM7_Dipole_Debye 11.14648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -0.893

PM7_COSMO_Area_square_ang 438.52

PM7_COSMO_Volue_cubic_ang 602.82

PM7_Electron_Affinity_ev 0.893

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 3.092470156788217

OPENEYE_Name (2~{R})-~{N}-[(2~{R})-2-hydroxy-3-(2-pyridylsulfonylamino)propyl]-4-methyl-2-(3-phenylphenyl)pentanamide

SMILES c1ccc(cc1)c2cccc(c2)C(C(=O)NCC(CNS(=O)(=O)c3ccccn3)O)CC(C)C

Canonical_SMILES O[C@@H](CNS(=O)(=O)c1ccccn1)CNC(=O)[C@@H](c1cccc(c1)c1ccccc1)CC(C)C

InChI 1/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/f/h28H

InChI_3D 1S/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/t23-,24-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,6,5,7,8,9,10,11,13,21,12,22,23,25,14,15,16,26,24,17,18,27,28,29,33,30,31,32,34/E:(1,2)(4,5)(9,10)(32,33)/F:m/E:m/CRV:34.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;s5;s4;;s6;d7s8;s9d12s14;d10s12;d11;;;;;;;s16s18s21;s19s20s21;s22s23;d13s17;s18s22;s23;d18;;;s26;s17s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s29;s33;/rC:-4.3473,10.156,0;-3.4805,10.6547,0;-4.3546,9.156,0;;-.0119,8.6343,0;-.8675,.4975,0;-2.6122,10.1483,0;-3.4863,8.6496,0;-.8779,9.1343,0;-.0149,7.6291,0;.8675,.4975,0;-1.7499,7.6342,0;-.8675,1.5027,0;-2.6107,9.1432,0;-1.7469,8.6394,0;-.8839,7.1239,0;.8675,1.5027,0;.111,5.371,0;-2.892,4.3798,0;-3.889,5.3828,0;-1.889,5.3769,0;1.6084,4.5005,0;2.6054,3.4976,0;-.889,5.3739,0;-2.889,5.3798,0;2.6084,4.4976,0;0,2.0104,0;.6084,4.5035,0;2.6025,2.4976,0;.6135,6.2355,0;2.2324,1.1326,0;1.2376,2.8676,0;2.6113,5.4976,0;1.735,2.0001,0;-4.7792,10.4079,0;-3.4791,11.1547,0;-4.7891,8.9086,0;0,-.5,0;.4215,8.8836,0;-1.3001,.2469,0;-2.1789,10.3977,0;-3.49,8.1496,0;-.8765,9.6343,0;.4181,7.3791,0;1.3001,.2469,0;-2.1844,7.3867,0;-1.3012,1.7514,0;-2.392,4.3784,0;-3.392,4.3813,0;-2.8935,3.8798,0;-3.8905,4.8828,0;-3.8875,5.8828,0;-4.389,5.3843,0;-1.8905,4.8769,0;-1.8876,5.8769,0;1.6099,5.0005,0;1.6069,4.0005,0;2.1054,3.4991,0;3.1054,3.4961,0;-.8905,4.8739,0;-2.8876,5.8798,0;3.1084,4.4961,0;.3571,4.0712,0;3.0348,2.2463,0;3.0451,5.7463,0;

Duplicates DB04244

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04244.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04244.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04244.sdf

Formula	C₂₆H₃₁N₃O₄S
MW	481.61
InChIKey	YCDHZDINQZLSRR-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	5.1965
PSA	116.77
MR	132.675
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.99601
PM7_Total_Energy_ev	-5528.40335
PM7_Electronic_Energy_ev	-54903.49943
PM7_Dipole_Debye	11.14648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-0.893
PM7_COSMO_Area_square_ang	438.52
PM7_COSMO_Volue_cubic_ang	602.82
PM7_Electron_Affinity_ev	0.893
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	3.092470156788217
OPENEYE_Name	(2~{R})-~{N}-[(2~{R})-2-hydroxy-3-(2-pyridylsulfonylamino)propyl]-4-methyl-2-(3-phenylphenyl)pentanamide
SMILES	c1ccc(cc1)c2cccc(c2)C(C(=O)NCC(CNS(=O)(=O)c3ccccn3)O)CC(C)C
Canonical_SMILES	O[C@@H](CNS(=O)(=O)c1ccccn1)CNC(=O)[C@@H](c1cccc(c1)c1ccccc1)CC(C)C
InChI	1/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/f/h28H
InChI_3D	1S/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/t23-,24-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,6,5,7,8,9,10,11,13,21,12,22,23,25,14,15,16,26,24,17,18,27,28,29,33,30,31,32,34/E:(1,2)(4,5)(9,10)(32,33)/F:m/E:m/CRV:34.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;s5;s4;;s6;d7s8;s9d12s14;d10s12;d11;;;;;;;s16s18s21;s19s20s21;s22s23;d13s17;s18s22;s23;d18;;;s26;s17s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s29;s33;/rC:-4.3473,10.156,0;-3.4805,10.6547,0;-4.3546,9.156,0;;-.0119,8.6343,0;-.8675,.4975,0;-2.6122,10.1483,0;-3.4863,8.6496,0;-.8779,9.1343,0;-.0149,7.6291,0;.8675,.4975,0;-1.7499,7.6342,0;-.8675,1.5027,0;-2.6107,9.1432,0;-1.7469,8.6394,0;-.8839,7.1239,0;.8675,1.5027,0;.111,5.371,0;-2.892,4.3798,0;-3.889,5.3828,0;-1.889,5.3769,0;1.6084,4.5005,0;2.6054,3.4976,0;-.889,5.3739,0;-2.889,5.3798,0;2.6084,4.4976,0;0,2.0104,0;.6084,4.5035,0;2.6025,2.4976,0;.6135,6.2355,0;2.2324,1.1326,0;1.2376,2.8676,0;2.6113,5.4976,0;1.735,2.0001,0;-4.7792,10.4079,0;-3.4791,11.1547,0;-4.7891,8.9086,0;0,-.5,0;.4215,8.8836,0;-1.3001,.2469,0;-2.1789,10.3977,0;-3.49,8.1496,0;-.8765,9.6343,0;.4181,7.3791,0;1.3001,.2469,0;-2.1844,7.3867,0;-1.3012,1.7514,0;-2.392,4.3784,0;-3.392,4.3813,0;-2.8935,3.8798,0;-3.8905,4.8828,0;-3.8875,5.8828,0;-4.389,5.3843,0;-1.8905,4.8769,0;-1.8876,5.8769,0;1.6099,5.0005,0;1.6069,4.0005,0;2.1054,3.4991,0;3.1054,3.4961,0;-.8905,4.8739,0;-2.8876,5.8798,0;3.1084,4.4961,0;.3571,4.0712,0;3.0348,2.2463,0;3.0451,5.7463,0;
Duplicates	DB04244
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04244.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04244.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04244.sdf