CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190758_p0 (2533015)

Formula C₂₅H₃₅N₃O₆S

MW 505.63

InChIKey OAJJQUXVBXUGAR-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.08

logP 2.9162

PSA 136.58

MR 136.477

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.81322

PM7_Total_Energy_ev -6050.26985

PM7_Electronic_Energy_ev -59950.26254

PM7_Dipole_Debye 8.85965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 484.54

PM7_COSMO_Volue_cubic_ang 602.88

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 8.614

PM7_Global_Hardness_ev 4.307

PM7_Global_Softness_ev 0.23218017181332715

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -1.07675

PM7_Electrophilicity_ev 2.658024727188298

OPENEYE_Name (2~{R})-~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-isobutyl-amino]propyl]morpholine-2-carboxamide

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)O)O)NC(=O)C3CNCCO3

Canonical_SMILES CC(CN(S(=O)(=O)c1ccc(cc1)O)C[C@H]([C@@H](NC(=O)[C@@H]1OCCNC1)Cc1ccccc1)O)C

InChI 1/C25H35N3O6S/c1-18(2)16-28(35(32,33)21-10-8-20(29)9-11-21)17-23(30)22(14-19-6-4-3-5-7-19)27-25(31)24-15-26-12-13-34-24/h3-11,18,22-24,26,29-30H,12-17H2,1-2H3,(H,27,31)/f/h27H

InChI_3D 1S/C25H35N3O6S/c1-18(2)16-28(35(32,33)21-10-8-20(29)9-11-21)17-23(30)22(14-19-6-4-3-5-7-19)27-25(31)24-15-26-12-13-34-24/h3-11,18,22-24,26,29-30H,12-17H2,1-2H3,(H,27,31)/t22-,23+,24+/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,14,16,20,15,21,22,23,10,11,12,24,25,17,13,26,27,28,33,34,29,30,31,32,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(32,33)/F:m/E:m/CRV:35.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s13s15;;;s10;;;s18s19s21;s20;s22s24;s14s15;s13s24;s21s22;d13;;;s16s17;s11;s25;s12s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s33;s34;/rC:6.2535,2.0047,0;5.4868,1.3627,0;6.0866,2.9907,0;4.5436,1.7102,0;5.1434,3.3382,0;-4.2833,3.1069,0;-3.1733,1.7734,0;-3.5107,3.75,0;-2.4007,2.4165,0;4.3671,2.6997,0;-4.1106,2.1219,0;-2.5655,3.4081,0;2.0807,1.9435,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3824,6.8283,0;-1.5377,7.644,0;2.725,3.3047,0;-1.1981,5.6731,0;-.09,4.3419,0;-1.3679,6.6586,0;1.7867,3.6504,0;.8483,3.9962,0;.8675,-.4975,0;1.4409,2.7121,0;-1.0284,4.6876,0;3.0662,2.1133,0;-2.4367,4.8164,0;-1.1572,3.2793,0;.8675,1.5129,0;-4.8792,1.4821,0;1.194,4.9345,0;-1.7969,4.0478,0;6.7227,1.8319,0;5.5724,.8701,0;6.4714,3.31,0;4.1602,1.3892,0;5.06,3.8312,0;-4.7527,3.2791,0;-3.0891,1.2805,0;-3.597,4.2425,0;-1.932,2.2423,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;-.2975,6.3356,0;-.4673,7.3211,0;.1103,6.9132,0;-1.0449,7.7289,0;-2.0304,7.5592,0;-1.6226,8.1368,0;2.5521,2.8356,0;2.8979,3.7739,0;-.7054,5.758,0;-1.6909,5.5882,0;-.2629,3.8727,0;.0828,4.811,0;-1.8606,6.5737,0;1.9595,4.1196,0;.6755,3.527,0;.8675,-.9975,0;.9482,2.6272,0;-4.7943,.9894,0;.8741,5.3188,0;

Duplicates CHEMBL5190758_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190758_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190758_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190758_p0.sdf

Formula	C₂₅H₃₅N₃O₆S
MW	505.63
InChIKey	OAJJQUXVBXUGAR-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.08
logP	2.9162
PSA	136.58
MR	136.477
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.81322
PM7_Total_Energy_ev	-6050.26985
PM7_Electronic_Energy_ev	-59950.26254
PM7_Dipole_Debye	8.85965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	484.54
PM7_COSMO_Volue_cubic_ang	602.88
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	8.614
PM7_Global_Hardness_ev	4.307
PM7_Global_Softness_ev	0.23218017181332715
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-1.07675
PM7_Electrophilicity_ev	2.658024727188298
OPENEYE_Name	(2~{R})-~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-isobutyl-amino]propyl]morpholine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)O)O)NC(=O)C3CNCCO3
Canonical_SMILES	CC(CN(S(=O)(=O)c1ccc(cc1)O)C[C@H]([C@@H](NC(=O)[C@@H]1OCCNC1)Cc1ccccc1)O)C
InChI	1/C25H35N3O6S/c1-18(2)16-28(35(32,33)21-10-8-20(29)9-11-21)17-23(30)22(14-19-6-4-3-5-7-19)27-25(31)24-15-26-12-13-34-24/h3-11,18,22-24,26,29-30H,12-17H2,1-2H3,(H,27,31)/f/h27H
InChI_3D	1S/C25H35N3O6S/c1-18(2)16-28(35(32,33)21-10-8-20(29)9-11-21)17-23(30)22(14-19-6-4-3-5-7-19)27-25(31)24-15-26-12-13-34-24/h3-11,18,22-24,26,29-30H,12-17H2,1-2H3,(H,27,31)/t22-,23+,24+/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,14,16,20,15,21,22,23,10,11,12,24,25,17,13,26,27,28,33,34,29,30,31,32,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(32,33)/F:m/E:m/CRV:35.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s13s15;;;s10;;;s18s19s21;s20;s22s24;s14s15;s13s24;s21s22;d13;;;s16s17;s11;s25;s12s28d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s33;s34;/rC:6.2535,2.0047,0;5.4868,1.3627,0;6.0866,2.9907,0;4.5436,1.7102,0;5.1434,3.3382,0;-4.2833,3.1069,0;-3.1733,1.7734,0;-3.5107,3.75,0;-2.4007,2.4165,0;4.3671,2.6997,0;-4.1106,2.1219,0;-2.5655,3.4081,0;2.0807,1.9435,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-.3824,6.8283,0;-1.5377,7.644,0;2.725,3.3047,0;-1.1981,5.6731,0;-.09,4.3419,0;-1.3679,6.6586,0;1.7867,3.6504,0;.8483,3.9962,0;.8675,-.4975,0;1.4409,2.7121,0;-1.0284,4.6876,0;3.0662,2.1133,0;-2.4367,4.8164,0;-1.1572,3.2793,0;.8675,1.5129,0;-4.8792,1.4821,0;1.194,4.9345,0;-1.7969,4.0478,0;6.7227,1.8319,0;5.5724,.8701,0;6.4714,3.31,0;4.1602,1.3892,0;5.06,3.8312,0;-4.7527,3.2791,0;-3.0891,1.2805,0;-3.597,4.2425,0;-1.932,2.2423,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;-.2975,6.3356,0;-.4673,7.3211,0;.1103,6.9132,0;-1.0449,7.7289,0;-2.0304,7.5592,0;-1.6226,8.1368,0;2.5521,2.8356,0;2.8979,3.7739,0;-.7054,5.758,0;-1.6909,5.5882,0;-.2629,3.8727,0;.0828,4.811,0;-1.8606,6.5737,0;1.9595,4.1196,0;.6755,3.527,0;.8675,-.9975,0;.9482,2.6272,0;-4.7943,.9894,0;.8741,5.3188,0;
Duplicates	CHEMBL5190758_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190758_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190758_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190758_p0.sdf